From 82b2c3c9279604bd56fa0adf9aac3ddfa7682430 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 5 Sep 2024 13:03:38 +0200 Subject: [PATCH 001/175] Post-release version bump --- CHANGELOG.md | 10 ++++++++++ assets/multiqc_config.yml | 4 ++-- nextflow.config | 2 +- 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 67b1238a..6e889026 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,16 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +## v2.1.0 - [unreleased] + +### `Added` + +### `Fixed` + +### `Dependencies` + +### `Deprecated` + ## v2.0.0 - [2024-09-05] ### `Breaking change` diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 5471c44d..45ddd48c 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-funcscan-methods-description": order: -1000 diff --git a/nextflow.config b/nextflow.config index dea546e0..ca13a027 100644 --- a/nextflow.config +++ b/nextflow.config @@ -445,7 +445,7 @@ manifest { description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '2.0.0' + version = '2.1.0dev' doi = '10.5281/zenodo.7643099' } From 62d753890de85344e0d1dafd74ab3afc14b9c587 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 8 Oct 2024 12:31:12 +0000 Subject: [PATCH 002/175] Template update for nf-core/tools version 3.0.0 --- .editorconfig | 4 + .github/CONTRIBUTING.md | 10 +- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 23 +- .github/workflows/ci.yml | 17 +- .github/workflows/download_pipeline.yml | 53 ++- .github/workflows/linting.yml | 23 +- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 2 +- .../workflows/template_version_comment.yml | 43 ++ .gitpod.yml | 7 +- .nf-core.yml | 18 +- .pre-commit-config.yaml | 2 +- .prettierignore | 1 + CHANGELOG.md | 2 +- CITATIONS.md | 4 +- README.md | 5 +- assets/schema_input.json | 2 +- conf/base.config | 34 +- conf/igenomes_ignored.config | 9 + conf/modules.config | 1 - conf/test.config | 13 +- docs/images/mqc_fastqc_adapter.png | Bin 23458 -> 0 bytes docs/images/mqc_fastqc_counts.png | Bin 33918 -> 0 bytes docs/images/mqc_fastqc_quality.png | Bin 55769 -> 0 bytes docs/output.md | 11 +- docs/usage.md | 12 +- main.nf | 10 +- modules.json | 12 +- modules/nf-core/fastqc/environment.yml | 2 - modules/nf-core/fastqc/main.nf | 5 +- modules/nf-core/fastqc/meta.yml | 57 +-- modules/nf-core/fastqc/tests/main.nf.test | 225 ++++++++--- .../nf-core/fastqc/tests/main.nf.test.snap | 370 ++++++++++++++++-- modules/nf-core/multiqc/environment.yml | 4 +- modules/nf-core/multiqc/main.nf | 14 +- modules/nf-core/multiqc/meta.yml | 78 ++-- modules/nf-core/multiqc/tests/main.nf.test | 8 + .../nf-core/multiqc/tests/main.nf.test.snap | 20 +- modules/nf-core/multiqc/tests/nextflow.config | 5 + nextflow.config | 148 ++++--- nextflow_schema.json | 85 +--- .../utils_nfcore_funcscan_pipeline/main.nf | 56 +-- .../nf-core/utils_nextflow_pipeline/main.nf | 24 +- .../tests/nextflow.config | 2 +- .../nf-core/utils_nfcore_pipeline/main.nf | 45 ++- .../nf-core/utils_nfschema_plugin/main.nf | 46 +++ .../nf-core/utils_nfschema_plugin/meta.yml | 35 ++ .../utils_nfschema_plugin/tests/main.nf.test | 117 ++++++ .../tests/nextflow.config | 8 + .../tests/nextflow_schema.json | 8 +- .../nf-core/utils_nfvalidation_plugin/main.nf | 62 --- .../utils_nfvalidation_plugin/meta.yml | 44 --- .../tests/main.nf.test | 200 ---------- .../utils_nfvalidation_plugin/tests/tags.yml | 2 - workflows/funcscan.nf | 23 +- 56 files changed, 1207 insertions(+), 808 deletions(-) create mode 100644 .github/workflows/template_version_comment.yml create mode 100644 conf/igenomes_ignored.config delete mode 100755 docs/images/mqc_fastqc_adapter.png delete mode 100755 docs/images/mqc_fastqc_counts.png delete mode 100755 docs/images/mqc_fastqc_quality.png create mode 100644 modules/nf-core/multiqc/tests/nextflow.config create mode 100644 subworkflows/nf-core/utils_nfschema_plugin/main.nf create mode 100644 subworkflows/nf-core/utils_nfschema_plugin/meta.yml create mode 100644 subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test create mode 100644 subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow.config rename subworkflows/nf-core/{utils_nfvalidation_plugin => utils_nfschema_plugin}/tests/nextflow_schema.json (95%) delete mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/main.nf delete mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml delete mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test delete mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml diff --git a/.editorconfig b/.editorconfig index 72dda289..e1058815 100644 --- a/.editorconfig +++ b/.editorconfig @@ -11,6 +11,7 @@ indent_style = space [*.{md,yml,yaml,html,css,scss,js}] indent_size = 2 + # These files are edited and tested upstream in nf-core/modules [/modules/nf-core/**] charset = unset @@ -25,9 +26,12 @@ insert_final_newline = unset trim_trailing_whitespace = unset indent_style = unset + + [/assets/email*] indent_size = unset + # ignore python and markdown [*.{py,md}] indent_style = unset diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index fbf55836..867f8876 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -19,7 +19,7 @@ If you'd like to write some code for nf-core/funcscan, the standard workflow is 1. Check that there isn't already an issue about your idea in the [nf-core/funcscan issues](https://github.com/nf-core/funcscan/issues) to avoid duplicating work. If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/funcscan repository](https://github.com/nf-core/funcscan) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) -4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). +4. Use `nf-core pipelines schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). 5. Submit a Pull Request against the `dev` branch and wait for the code to be reviewed and merged If you're not used to this workflow with git, you can start with some [docs from GitHub](https://help.github.com/en/github/collaborating-with-issues-and-pull-requests) or even their [excellent `git` resources](https://try.github.io/). @@ -40,7 +40,7 @@ There are typically two types of tests that run: ### Lint tests `nf-core` has a [set of guidelines](https://nf-co.re/developers/guidelines) which all pipelines must adhere to. -To enforce these and ensure that all pipelines stay in sync, we have developed a helper tool which runs checks on the pipeline code. This is in the [nf-core/tools repository](https://github.com/nf-core/tools) and once installed can be run locally with the `nf-core lint ` command. +To enforce these and ensure that all pipelines stay in sync, we have developed a helper tool which runs checks on the pipeline code. This is in the [nf-core/tools repository](https://github.com/nf-core/tools) and once installed can be run locally with the `nf-core pipelines lint ` command. If any failures or warnings are encountered, please follow the listed URL for more documentation. @@ -75,7 +75,7 @@ If you wish to contribute a new step, please use the following coding standards: 2. Write the process block (see below). 3. Define the output channel if needed (see below). 4. Add any new parameters to `nextflow.config` with a default (see below). -5. Add any new parameters to `nextflow_schema.json` with help text (via the `nf-core schema build` tool). +5. Add any new parameters to `nextflow_schema.json` with help text (via the `nf-core pipelines schema build` tool). 6. Add sanity checks and validation for all relevant parameters. 7. Perform local tests to validate that the new code works as expected. 8. If applicable, add a new test command in `.github/workflow/ci.yml`. @@ -86,7 +86,7 @@ If you wish to contribute a new step, please use the following coding standards: Parameters should be initialised / defined with default values in `nextflow.config` under the `params` scope. -Once there, use `nf-core schema build` to add to `nextflow_schema.json`. +Once there, use `nf-core pipelines schema build` to add to `nextflow_schema.json`. ### Default processes resource requirements @@ -103,7 +103,7 @@ Please use the following naming schemes, to make it easy to understand what is g ### Nextflow version bumping -If you are using a new feature from core Nextflow, you may bump the minimum required version of nextflow in the pipeline with: `nf-core bump-version --nextflow . [min-nf-version]` +If you are using a new feature from core Nextflow, you may bump the minimum required version of nextflow in the pipeline with: `nf-core pipelines bump-version --nextflow . [min-nf-version]` ### Images and figures diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index fa844526..b6e5cebd 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -17,7 +17,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/func - [ ] If you've fixed a bug or added code that should be tested, add tests! - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. -- [ ] Make sure your code lints (`nf-core lint`). +- [ ] Make sure your code lints (`nf-core pipelines lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index a373f370..7d1f54ce 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -1,18 +1,33 @@ name: nf-core AWS full size tests -# This workflow is triggered on published releases. +# This workflow is triggered on PRs opened against the master branch. # It can be additionally triggered manually with GitHub actions workflow dispatch button. # It runs the -profile 'test_full' on AWS batch on: - release: - types: [published] + pull_request: + branches: + - master workflow_dispatch: + pull_request_review: + types: [submitted] + jobs: run-platform: name: Run AWS full tests - if: github.repository == 'nf-core/funcscan' + if: github.repository == 'nf-core/funcscan' && github.event.review.state == 'approved' runs-on: ubuntu-latest steps: + - uses: octokit/request-action@v2.x + id: check_approvals + with: + route: GET /repos/${{ github.repository }}/pulls/${{ github.event.review.number }}/reviews + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + - id: test_variables + run: | + JSON_RESPONSE='${{ steps.check_approvals.outputs.data }}' + CURRENT_APPROVALS_COUNT=$(echo $JSON_RESPONSE | jq -c '[.[] | select(.state | contains("APPROVED")) ] | length') + test $CURRENT_APPROVALS_COUNT -ge 2 || exit 1 # At least 2 approvals are required - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 # TODO nf-core: You can customise AWS full pipeline tests as required diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 8c6c7a00..c29a55c3 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -7,6 +7,7 @@ on: pull_request: release: types: [published] + workflow_dispatch: env: NXF_ANSI_LOG: false @@ -24,7 +25,7 @@ jobs: strategy: matrix: NXF_VER: - - "23.04.0" + - "24.04.2" - "latest-everything" steps: - name: Check out pipeline code @@ -38,9 +39,21 @@ jobs: - name: Disk space cleanup uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - name: Run pipeline with test data + - name: Run pipeline with test data (docker) # TODO nf-core: You can customise CI pipeline run tests as required # For example: adding multiple test runs with different parameters # Remember that you can parallelise this by using strategy.matrix run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results + + - name: Run pipeline with test data (singularity) + # TODO nf-core: You can customise CI pipeline run tests as required + run: | + nextflow run ${GITHUB_WORKSPACE} -profile test,singularity --outdir ./results + if: "${{ github.base_ref == 'master' }}" + + - name: Run pipeline with test data (conda) + # TODO nf-core: You can customise CI pipeline run tests as required + run: | + nextflow run ${GITHUB_WORKSPACE} -profile test,conda --outdir ./results + if: "${{ github.base_ref == 'master' }}" diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 2d20d644..713dc3e7 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -1,4 +1,4 @@ -name: Test successful pipeline download with 'nf-core download' +name: Test successful pipeline download with 'nf-core pipelines download' # Run the workflow when: # - dispatched manually @@ -8,7 +8,7 @@ on: workflow_dispatch: inputs: testbranch: - description: "The specific branch you wish to utilize for the test execution of nf-core download." + description: "The specific branch you wish to utilize for the test execution of nf-core pipelines download." required: true default: "dev" pull_request: @@ -39,9 +39,11 @@ jobs: with: python-version: "3.12" architecture: "x64" - - uses: eWaterCycle/setup-singularity@931d4e31109e875b13309ae1d07c70ca8fbc8537 # v7 + + - name: Setup Apptainer + uses: eWaterCycle/setup-apptainer@4bb22c52d4f63406c49e94c804632975787312b3 # v2.0.0 with: - singularity-version: 3.8.3 + apptainer-version: 1.3.4 - name: Install dependencies run: | @@ -54,33 +56,64 @@ jobs: echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> ${GITHUB_ENV} + - name: Make a cache directory for the container images + run: | + mkdir -p ./singularity_container_images + - name: Download the pipeline env: - NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_CACHEDIR: ./singularity_container_images run: | - nf-core download ${{ env.REPO_LOWERCASE }} \ + nf-core pipelines download ${{ env.REPO_LOWERCASE }} \ --revision ${{ env.REPO_BRANCH }} \ --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ --compress "none" \ --container-system 'singularity' \ - --container-library "quay.io" -l "docker.io" -l "ghcr.io" \ + --container-library "quay.io" -l "docker.io" -l "community.wave.seqera.io" \ --container-cache-utilisation 'amend' \ - --download-configuration + --download-configuration 'yes' - name: Inspect download run: tree ./${{ env.REPOTITLE_LOWERCASE }} + - name: Count the downloaded number of container images + id: count_initial + run: | + image_count=$(ls -1 ./singularity_container_images | wc -l | xargs) + echo "Initial container image count: $image_count" + echo "IMAGE_COUNT_INITIAL=$image_count" >> ${GITHUB_ENV} + - name: Run the downloaded pipeline (stub) id: stub_run_pipeline continue-on-error: true env: - NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_CACHEDIR: ./singularity_container_images NXF_SINGULARITY_HOME_MOUNT: true run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results - name: Run the downloaded pipeline (stub run not supported) id: run_pipeline if: ${{ job.steps.stub_run_pipeline.status == failure() }} env: - NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_CACHEDIR: ./singularity_container_images NXF_SINGULARITY_HOME_MOUNT: true run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -profile test,singularity --outdir ./results + + - name: Count the downloaded number of container images + id: count_afterwards + run: | + image_count=$(ls -1 ./singularity_container_images | wc -l | xargs) + echo "Post-pipeline run container image count: $image_count" + echo "IMAGE_COUNT_AFTER=$image_count" >> ${GITHUB_ENV} + + - name: Compare container image counts + run: | + if [ "${{ env.IMAGE_COUNT_INITIAL }}" -ne "${{ env.IMAGE_COUNT_AFTER }}" ]; then + initial_count=${{ env.IMAGE_COUNT_INITIAL }} + final_count=${{ env.IMAGE_COUNT_AFTER }} + difference=$((final_count - initial_count)) + echo "$difference additional container images were \n downloaded at runtime . The pipeline has no support for offline runs!" + tree ./singularity_container_images + exit 1 + else + echo "The pipeline can be downloaded successfully!" + fi diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 1fcafe88..b882838a 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -1,6 +1,6 @@ name: nf-core linting # This workflow is triggered on pushes and PRs to the repository. -# It runs the `nf-core lint` and markdown lint tests to ensure +# It runs the `nf-core pipelines lint` and markdown lint tests to ensure # that the code meets the nf-core guidelines. on: push: @@ -41,17 +41,32 @@ jobs: python-version: "3.12" architecture: "x64" + - name: read .nf-core.yml + uses: pietrobolcato/action-read-yaml@1.0.0 + id: read_yml + with: + config: ${{ github.workspace }}/.nf-core.yaml + - name: Install dependencies run: | python -m pip install --upgrade pip - pip install nf-core + pip install nf-core==${{ steps.read_yml.outputs['nf_core_version'] }} + + - name: Run nf-core pipelines lint + if: ${{ github.base_ref != 'master' }} + env: + GITHUB_COMMENTS_URL: ${{ github.event.pull_request.comments_url }} + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + GITHUB_PR_COMMIT: ${{ github.event.pull_request.head.sha }} + run: nf-core -l lint_log.txt pipelines lint --dir ${GITHUB_WORKSPACE} --markdown lint_results.md - - name: Run nf-core lint + - name: Run nf-core pipelines lint --release + if: ${{ github.base_ref == 'master' }} env: GITHUB_COMMENTS_URL: ${{ github.event.pull_request.comments_url }} GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} GITHUB_PR_COMMIT: ${{ github.event.pull_request.head.sha }} - run: nf-core -l lint_log.txt lint --dir ${GITHUB_WORKSPACE} --markdown lint_results.md + run: nf-core -l lint_log.txt pipelines lint --release --dir ${GITHUB_WORKSPACE} --markdown lint_results.md - name: Save PR number if: ${{ always() }} diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 40acc23f..42e519bf 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@09f2f74827fd3a8607589e5ad7f9398816f540fe # v3 + uses: dawidd6/action-download-artifact@bf251b5aa9c2f7eeb574a96ee720e24f801b7c11 # v6 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 03ecfcf7..c6ba35df 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -12,7 +12,7 @@ jobs: - name: get topics and convert to hashtags id: get_topics run: | - echo "topics=$(curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ')" >> $GITHUB_OUTPUT + echo "topics=$(curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ')" | sed 's/-//g' >> $GITHUB_OUTPUT - uses: rzr/fediverse-action@master with: diff --git a/.github/workflows/template_version_comment.yml b/.github/workflows/template_version_comment.yml new file mode 100644 index 00000000..9dea41f0 --- /dev/null +++ b/.github/workflows/template_version_comment.yml @@ -0,0 +1,43 @@ +name: nf-core template version comment +# This workflow is triggered on PRs to check if the pipeline template version matches the latest nf-core version. +# It posts a comment to the PR, even if it comes from a fork. + +on: pull_request_target + +jobs: + template_version: + runs-on: ubuntu-latest + steps: + - name: Check out pipeline code + uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + + - name: Read template version from .nf-core.yml + uses: pietrobolcato/action-read-yaml@1.0.0 + id: read_yml + with: + config: ${{ github.workspace }}/.nf-core.yml + + - name: Install nf-core + run: | + python -m pip install --upgrade pip + pip install nf-core==${{ steps.read_yml.outputs['nf_core_version'] }} + + - name: Check nf-core outdated + id: nf_core_outdated + run: pip list --outdated | grep nf-core + + - name: Post nf-core template version comment + uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2 + if: | + ${{ steps.nf_core_outdated.outputs.stdout }} =~ 'nf-core' + with: + repo-token: ${{ secrets.NF_CORE_BOT_AUTH_TOKEN }} + allow-repeats: false + message: | + ## :warning: Newer version of the nf-core template is available. + + Your pipeline is using an old version of the nf-core template: ${{ steps.read_yml.outputs['nf_core_version'] }}. + Please update your pipeline to the latest version. + + For more documentation on how to update your pipeline, please see the [nf-core documentation](https://github.com/nf-core/tools?tab=readme-ov-file#sync-a-pipeline-with-the-template) and [Synchronisation documentation](https://nf-co.re/docs/contributing/sync). + # diff --git a/.gitpod.yml b/.gitpod.yml index 105a1821..46118637 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -4,17 +4,14 @@ tasks: command: | pre-commit install --install-hooks nextflow self-update - - name: unset JAVA_TOOL_OPTIONS - command: | - unset JAVA_TOOL_OPTIONS vscode: extensions: # based on nf-core.nf-core-extensionpack - - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code + #- esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting + - nextflow.nextflow # Nextflow syntax highlighting - oderwat.indent-rainbow # Highlight indentation level - streetsidesoftware.code-spell-checker # Spelling checker for source code - charliermarsh.ruff # Code linter Ruff diff --git a/.nf-core.yml b/.nf-core.yml index e0b85a77..98117c52 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,2 +1,18 @@ +bump_version: null +lint: + actions_ci: false +nf_core_version: 3.0.0 +org_path: null repository_type: pipeline -nf_core_version: "2.14.1" +template: + author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James + A. Fellows Yates + description: Pipeline for screening for functional components of assembled contigs + force: false + is_nfcore: true + name: funcscan + org: nf-core + outdir: . + skip_features: null + version: 2.1.0dev +update: null diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 4dc0f1dc..9e9f0e1c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,7 +7,7 @@ repos: - prettier@3.2.5 - repo: https://github.com/editorconfig-checker/editorconfig-checker.python - rev: "2.7.3" + rev: "3.0.3" hooks: - id: editorconfig-checker alias: ec diff --git a/.prettierignore b/.prettierignore index 437d763d..610e5069 100644 --- a/.prettierignore +++ b/.prettierignore @@ -1,3 +1,4 @@ + email_template.html adaptivecard.json slackreport.json diff --git a/CHANGELOG.md b/CHANGELOG.md index 4db4fc6a..a1d052a9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.2.0dev - [date] +## v2.1.0dev - [date] Initial release of nf-core/funcscan, created with the [nf-core](https://nf-co.re/) template. diff --git a/CITATIONS.md b/CITATIONS.md index bd67a904..fd005177 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -12,11 +12,11 @@ - [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) - > Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. +> Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) - > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. +> Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. ## Software packaging/containerisation tools diff --git a/README.md b/README.md index 3fd02539..8c207e26 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,7 @@ [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) -[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) +[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) @@ -67,8 +67,7 @@ nextflow run nf-core/funcscan \ ``` > [!WARNING] -> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; -> see [docs](https://nf-co.re/usage/configuration#custom-configuration-files). +> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files). For more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters). diff --git a/assets/schema_input.json b/assets/schema_input.json index 382cc97f..df1294f0 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -1,5 +1,5 @@ { - "$schema": "http://json-schema.org/draft-07/schema", + "$schema": "https://json-schema.org/draft/2020-12/schema", "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/assets/schema_input.json", "title": "nf-core/funcscan pipeline - params.input schema", "description": "Schema for the file provided with params.input", diff --git a/conf/base.config b/conf/base.config index 66a643fa..9c812893 100644 --- a/conf/base.config +++ b/conf/base.config @@ -11,9 +11,9 @@ process { // TODO nf-core: Check the defaults for all processes - cpus = { check_max( 1 * task.attempt, 'cpus' ) } - memory = { check_max( 6.GB * task.attempt, 'memory' ) } - time = { check_max( 4.h * task.attempt, 'time' ) } + cpus = { 1 * task.attempt } + memory = { 6.GB * task.attempt } + time = { 4.h * task.attempt } errorStrategy = { task.exitStatus in ((130..145) + 104) ? 'retry' : 'finish' } maxRetries = 1 @@ -27,30 +27,30 @@ process { // TODO nf-core: Customise requirements for specific processes. // See https://www.nextflow.io/docs/latest/config.html#config-process-selectors withLabel:process_single { - cpus = { check_max( 1 , 'cpus' ) } - memory = { check_max( 6.GB * task.attempt, 'memory' ) } - time = { check_max( 4.h * task.attempt, 'time' ) } + cpus = { 1 } + memory = { 6.GB * task.attempt } + time = { 4.h * task.attempt } } withLabel:process_low { - cpus = { check_max( 2 * task.attempt, 'cpus' ) } - memory = { check_max( 12.GB * task.attempt, 'memory' ) } - time = { check_max( 4.h * task.attempt, 'time' ) } + cpus = { 2 * task.attempt } + memory = { 12.GB * task.attempt } + time = { 4.h * task.attempt } } withLabel:process_medium { - cpus = { check_max( 6 * task.attempt, 'cpus' ) } - memory = { check_max( 36.GB * task.attempt, 'memory' ) } - time = { check_max( 8.h * task.attempt, 'time' ) } + cpus = { 6 * task.attempt } + memory = { 36.GB * task.attempt } + time = { 8.h * task.attempt } } withLabel:process_high { - cpus = { check_max( 12 * task.attempt, 'cpus' ) } - memory = { check_max( 72.GB * task.attempt, 'memory' ) } - time = { check_max( 16.h * task.attempt, 'time' ) } + cpus = { 12 * task.attempt } + memory = { 72.GB * task.attempt } + time = { 16.h * task.attempt } } withLabel:process_long { - time = { check_max( 20.h * task.attempt, 'time' ) } + time = { 20.h * task.attempt } } withLabel:process_high_memory { - memory = { check_max( 200.GB * task.attempt, 'memory' ) } + memory = { 200.GB * task.attempt } } withLabel:error_ignore { errorStrategy = 'ignore' diff --git a/conf/igenomes_ignored.config b/conf/igenomes_ignored.config new file mode 100644 index 00000000..b4034d82 --- /dev/null +++ b/conf/igenomes_ignored.config @@ -0,0 +1,9 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for iGenomes paths +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Empty genomes dictionary to use when igenomes is ignored. +---------------------------------------------------------------------------------------- +*/ + +params.genomes = [:] diff --git a/conf/modules.config b/conf/modules.config index d203d2b6..d266a387 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -21,7 +21,6 @@ process { withName: FASTQC { ext.args = '--quiet' } - withName: 'MULTIQC' { ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ diff --git a/conf/test.config b/conf/test.config index 4c23fd45..a55b8e32 100644 --- a/conf/test.config +++ b/conf/test.config @@ -10,15 +10,18 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'Test profile' config_profile_description = 'Minimal test dataset to check pipeline function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' - // Input data // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets // TODO nf-core: Give any required params for the test so that command line flags are not needed diff --git a/docs/images/mqc_fastqc_adapter.png b/docs/images/mqc_fastqc_adapter.png deleted file mode 100755 index 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zXwhtT%ei{n#FzEH|C;yZ>+$!u_x#*+`=L8{b9SH^9&27u3G_Gxqxe`L2UJtdxghk z&-wzDFvLvW{chK5u3{n6GSKKy!P&C6w^IFpbD0bcp^A{{2lcLh_DXj@ybtYvc^;(2 M)78&qol`;+0Fu7JivR!s diff --git a/docs/output.md b/docs/output.md index 0e8ecc31..642c4ff9 100644 --- a/docs/output.md +++ b/docs/output.md @@ -14,6 +14,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d - [FastQC](#fastqc) - Raw read QC - [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline + - [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution ### FastQC @@ -29,16 +30,6 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d [FastQC](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/) gives general quality metrics about your sequenced reads. It provides information about the quality score distribution across your reads, per base sequence content (%A/T/G/C), adapter contamination and overrepresented sequences. For further reading and documentation see the [FastQC help pages](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/). -![MultiQC - FastQC sequence counts plot](images/mqc_fastqc_counts.png) - -![MultiQC - FastQC mean quality scores plot](images/mqc_fastqc_quality.png) - -![MultiQC - FastQC adapter content plot](images/mqc_fastqc_adapter.png) - -:::note -The FastQC plots displayed in the MultiQC report shows _untrimmed_ reads. They may contain adapter sequence and potentially regions with low quality. -::: - ### MultiQC -[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (ampir, AMPlify, Macrel, and other non-nf-core tools) into a single table and aligns the hits against a reference AMP database for functional and taxonomic classification. It assigns the physiochemical properties (e.g. hydrophobicity, molecular weight) using the [Biopython toolkit](https://github.com/biopython/biopython). Additionally, it clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). For further filtering for AMPs with signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). +[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (ampir, AMPlify, Macrel, and other non-nf-core tools) into a single table and aligns the hits against a reference AMP database for functional, structural and taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2). It further assigns the physiochemical properties (e.g. hydrophobicity, molecular weight) using the [Biopython toolkit](https://github.com/biopython/biopython) and clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). To further filter the recovered AMPs using the presence of signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://ampcombi.readthedocs.io/en/main/usage.html#signal-peptide). The final tables generated may also be visualized and explored using an interactive [user interface](https://ampcombi.readthedocs.io/en/main/visualization.html). + +AMPcombi interface + #### hAMRonization diff --git a/docs/usage.md b/docs/usage.md index 7d220c49..f5a86b88 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -224,14 +224,35 @@ wget https://github.com/nf-core/funcscan/raw//bin/ampcombi_dow python3 ampcombi_download.py ``` -However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). +IN addition to [DRAMP](http://dramp.cpu-bioinfor.org/), two more reference databases can be used to classify the recovered AMPs in the AMP workflow; [APD](https://aps.unmc.edu/) and [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795). Only one database can be used at a time using `--amp_ampcombi_db database_name`. + +However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://ampcombi.readthedocs.io/en/main/). This can then be passed to the pipeline with: ```bash ---amp_ampcombi_db '/// +--amp_ampcombi_db_dir_path '/// ``` -The contents of the directory should have files such as `*.dmnd` and `*.fasta` in the top level. +The contents of the directory should have files such as `*.fasta` and `*.tsv` in the top level; a fasta file and the corresponding table with structural, functional and (if reported) taxonomic classifications. AMPcombi will then generate the corresponding `mmseqs2` directory, in which all binary files are prepared for downstream alignment of the recovered AMPs with [MMseqs2](https://github.com/soedinglab/MMseqs2). These can also be provided by the user by setting up an mmseqs2 compatible database using `mmseqs createdb *.fasta` in a directory called `mmseqs2`. An example file structure for [DRAMP](http://dramp.cpu-bioinfor.org/) used as the reference database: + +```bash +amp_DRAMP_database/ +├── general_amps_2024_11_13.fasta +├── general_amps_2024_11_13.txt +└── mmseqs2 + ├── ref_DB + ├── ref_DB.dbtype + ├── ref_DB_h + ├── ref_DB_h.dbtype + ├── ref_DB_h.index + ├── ref_DB.index + ├── ref_DB.lookup + └── ref_DB.source +``` + +🗒️ **Note**: For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. + + :::warning The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. From 9dc0d0f9ba6bd74911631fc3b7803c4a4dfc64a6 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 4 Dec 2024 09:42:26 +0000 Subject: [PATCH 021/175] [automated] Fix code linting --- CHANGELOG.md | 6 +++--- docs/output.md | 1 - docs/usage.md | 2 -- 3 files changed, 3 insertions(+), 6 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d535af2c..66627e61 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,9 +15,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` -| Tool | Previous version | New version | -| ------------- | ---------------- | ----------- | -| AMPcombi | 0.2.2 | 2.0.1 | +| Tool | Previous version | New version | +| -------- | ---------------- | ----------- | +| AMPcombi | 0.2.2 | 2.0.1 | ### `Deprecated` diff --git a/docs/output.md b/docs/output.md index 5480716a..9303d23c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -512,7 +512,6 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation AMPcombi interface - #### hAMRonization
diff --git a/docs/usage.md b/docs/usage.md index f5a86b88..3d214647 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -252,8 +252,6 @@ amp_DRAMP_database/ 🗒️ **Note**: For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. - - :::warning The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. From 15a4429f49825d9c83e54dbc319b3beaebe477fd Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 4 Dec 2024 12:10:05 +0100 Subject: [PATCH 022/175] add review suggestions --- docs/output.md | 6 ++++-- docs/usage.md | 7 +++++-- nextflow_schema.json | 4 ++-- subworkflows/local/amp.nf | 8 ++++---- 4 files changed, 15 insertions(+), 10 deletions(-) diff --git a/docs/output.md b/docs/output.md index 9303d23c..577f0ae8 100644 --- a/docs/output.md +++ b/docs/output.md @@ -443,7 +443,9 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation [GECCO](https://gecco.embl.de) is a fast and scalable method for identifying putative novel Biosynthetic Gene Clusters (BGCs) in genomic and metagenomic data using Conditional Random Fields (CRFs). -### Summary too](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm). +### Summary tools + +[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm). #### AMPcombi @@ -508,7 +510,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation
-[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (ampir, AMPlify, Macrel, and other non-nf-core tools) into a single table and aligns the hits against a reference AMP database for functional, structural and taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2). It further assigns the physiochemical properties (e.g. hydrophobicity, molecular weight) using the [Biopython toolkit](https://github.com/biopython/biopython) and clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). To further filter the recovered AMPs using the presence of signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://ampcombi.readthedocs.io/en/main/usage.html#signal-peptide). The final tables generated may also be visualized and explored using an interactive [user interface](https://ampcombi.readthedocs.io/en/main/visualization.html). +[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (ampir, AMPlify, Macrel, and other non-nf-core supported tools) into a single table and aligns the hits against a reference AMP database for functional, structural and taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2). It further assigns the physiochemical properties (e.g. hydrophobicity, molecular weight) using the [Biopython toolkit](https://github.com/biopython/biopython) and clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). To further filter the recovered AMPs using the presence of signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://ampcombi.readthedocs.io/en/main/usage.html#signal-peptide). The final tables generated may also be visualized and explored using an interactive [user interface](https://ampcombi.readthedocs.io/en/main/visualization.html). AMPcombi interface diff --git a/docs/usage.md b/docs/usage.md index 3d214647..f017212d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -224,7 +224,7 @@ wget https://github.com/nf-core/funcscan/raw//bin/ampcombi_dow python3 ampcombi_download.py ``` -IN addition to [DRAMP](http://dramp.cpu-bioinfor.org/), two more reference databases can be used to classify the recovered AMPs in the AMP workflow; [APD](https://aps.unmc.edu/) and [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795). Only one database can be used at a time using `--amp_ampcombi_db database_name`. +In addition to [DRAMP](http://dramp.cpu-bioinfor.org/), two more reference databases can be used to classify the recovered AMPs in the AMP workflow; [APD](https://aps.unmc.edu/) and [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795). Only one database can be used at a time using `--amp_ampcombi_db database_name`. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://ampcombi.readthedocs.io/en/main/). This can then be passed to the pipeline with: @@ -250,7 +250,10 @@ amp_DRAMP_database/ └── ref_DB.source ``` -🗒️ **Note**: For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. +:::note{.fa-whale} +For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. +::: + :::warning The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. diff --git a/nextflow_schema.json b/nextflow_schema.json index bc2eae35..b1a7bf06 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -626,7 +626,7 @@ "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2. More info: https://github.com/Darcy220606/AMPcombi", "default": "", "properties": { - "amp_ampcombi_db": { + "amp_ampcombi_db_id": { "type": "string", "description": "The name of the database used to classify the AMPs.", "help_text": "AMPcombi can use three different AMP databases to classify the recovered AMPS. These can either be: \n\n- [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/): Only general AMPs are downloaded and filtered to remove any entry that has an instance of non amino acid residues in their sequence.\n\n- [APD](https://aps.unmc.edu/): Only experimentally validated AMPs are present.\n\n- [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795): Combines a more general protein dataset including curated and non curated AMPs. Helpful for identifying the clusters to remove any potential false positives. Beware: If the thresholds are for ampcombi are not strict enough, alignment with this database can take a long time. \n\nBy default this is set to 'DRAMP'. Other valid options include 'APD' or 'UniRef100'.\n\nFor more information check the AMPcombi [documentation](https://ampcombi.readthedocs.io/en/main/usage.html#parse-tables).", @@ -634,7 +634,7 @@ "default": "DRAMP", "enum": ["DRAMP", "APD", "UniRef100"] }, - "amp_ampcombi_db_dir_path": { + "amp_ampcombi_db": { "type": "string", "description": "The path to the folder containing the reference database files.", "help_text": "The path to the folder containing the reference database files (`*.fasta` and `*.tsv`); a fasta file and the corresponding table with structural, functional and if reported taxonomic classifications. AMPcombi will then generate the corresponding `mmseqs2` directory, in which all binary files are prepared for the downstream alignment of teh recovered AMPs with [MMseqs2](https://github.com/soedinglab/MMseqs2). These can also be provided by the user by setting up an mmseqs2 compatible database using `mmseqs createdb *.fasta` in a directory called `mmseqs2`.\n\nExample file structure for the reference database supplied by the user:\n\n```bash\namp_DRAMP_database/\n\u251c\u2500\u2500 general_amps_2024_11_13.fasta\n\u251c\u2500\u2500 general_amps_2024_11_13.txt\n\u2514\u2500\u2500 mmseqs2\n \u251c\u2500\u2500 ref_DB\n \u251c\u2500\u2500 ref_DB.dbtype\n \u251c\u2500\u2500 ref_DB_h\n \u251c\u2500\u2500 ref_DB_h.dbtype\n \u251c\u2500\u2500 ref_DB_h.index\n \u251c\u2500\u2500 ref_DB.index\n \u251c\u2500\u2500 ref_DB.lookup\n \u2514\u2500\u2500 ref_DB.source\n\nFor more information check the AMPcombi [documentation](https://ampcombi.readthedocs.io/en/main/usage.html#parse-tables)." diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index f64ec770..f04d1843 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -110,14 +110,14 @@ workflow AMP { gbk: it[3] } - if ( params.amp_ampcombi_db_dir_path != null ) { - ch_ampcombi_input_db = Channel.of( file(params.amp_ampcombi_db_dir_path) ) + if ( params.amp_ampcombi_db != null ) { + ch_ampcombi_input_db = Channel.of( file(params.amp_ampcombi_db) ) } else { - AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db ) + AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db_id ) ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db } - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_ampcombi_input_db ) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, ch_ampcombi_input_db ) ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() From 5c8144a2c191397c794d93cfa4ff7faacfb44747 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 4 Dec 2024 11:12:35 +0000 Subject: [PATCH 023/175] [automated] Fix code linting --- docs/usage.md | 1 - 1 file changed, 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index f017212d..a2fce4f6 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -254,7 +254,6 @@ amp_DRAMP_database/ For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. ::: - :::warning The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. From a69830ad26e955e74e1702ad3217b9cd0bd30b8f Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 4 Dec 2024 12:18:34 +0100 Subject: [PATCH 024/175] update nextflow.config --- nextflow.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/nextflow.config b/nextflow.config index 4c98910d..623c1d36 100644 --- a/nextflow.config +++ b/nextflow.config @@ -119,8 +119,8 @@ params { amp_hmmsearch_savetargets = false amp_hmmsearch_savedomains = false - amp_ampcombi_db = 'DRAMP' - amp_ampcombi_db_dir_path = null + amp_ampcombi_db_id = 'DRAMP' + amp_ampcombi_db = null amp_ampcombi_parsetables_cutoff = 0.6 amp_ampcombi_parsetables_ampir = '.ampir.tsv' amp_ampcombi_parsetables_amplify = '.amplify.tsv' From 86592d995ed4cea2549b0fa5374d33d932a896ae Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 5 Dec 2024 13:34:56 +0100 Subject: [PATCH 025/175] install interproscan in funcscan --- conf/modules.config | 17 ++ modules/nf-core/interproscan/environment.yml | 5 + modules/nf-core/interproscan/main.nf | 66 ++++++ modules/nf-core/interproscan/meta.yml | 82 +++++++ .../nf-core/interproscan/tests/main.nf.test | 100 +++++++++ .../interproscan/tests/main.nf.test.snap | 207 ++++++++++++++++++ .../interproscan/tests/nextflow.config | 5 + modules/nf-core/interproscan/tests/tags.yml | 2 + nextflow.config | 7 + subworkflows/local/function.nf | 26 +++ workflows/funcscan.nf | 14 ++ 11 files changed, 531 insertions(+) create mode 100644 modules/nf-core/interproscan/environment.yml create mode 100644 modules/nf-core/interproscan/main.nf create mode 100644 modules/nf-core/interproscan/meta.yml create mode 100644 modules/nf-core/interproscan/tests/main.nf.test create mode 100644 modules/nf-core/interproscan/tests/main.nf.test.snap create mode 100644 modules/nf-core/interproscan/tests/nextflow.config create mode 100644 modules/nf-core/interproscan/tests/tags.yml create mode 100644 subworkflows/local/function.nf diff --git a/conf/modules.config b/conf/modules.config index b8c8f747..9efc7e26 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -96,6 +96,23 @@ process { ].join(' ').trim() } + withName: INTERPROSCAN { + ext.prefix = { "${meta.id}_interproscan.faa.tsv" } + publishDir = [ + path: { "${params.outdir}/function/interproscan/" }, + mode: params.publish_dir_mode, + enabled: params.run_function_interproscan, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + "--applications ${params.function_interproscan_applications}", + params.function_interproscan_enableprecalc ? '' : '--disable-precalc', + params.function_interproscan_enableresidueannot ? '' : '--disable-residue-annot', + params.function_interproscan_disableresidueannottsv ? '--enable-tsv-residue-annot' : '', + "--formats tsv" + ].join(' ').trim() + } + withName: PROKKA { ext.prefix = { "${meta.id}_prokka" } publishDir = [ diff --git a/modules/nf-core/interproscan/environment.yml b/modules/nf-core/interproscan/environment.yml new file mode 100644 index 00000000..d1ce2af7 --- /dev/null +++ b/modules/nf-core/interproscan/environment.yml @@ -0,0 +1,5 @@ +channels: + - conda-forge + - bioconda +dependencies: + - bioconda::interproscan=5.59_91.0 diff --git a/modules/nf-core/interproscan/main.nf b/modules/nf-core/interproscan/main.nf new file mode 100644 index 00000000..add9b031 --- /dev/null +++ b/modules/nf-core/interproscan/main.nf @@ -0,0 +1,66 @@ +process INTERPROSCAN { + tag "$meta.id" + label 'process_medium' + label 'process_long' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/interproscan:5.59_91.0--hec16e2b_1' : + 'biocontainers/interproscan:5.59_91.0--hec16e2b_1' }" + + input: + tuple val(meta), path(fasta) + path(interproscan_database, stageAs: 'data') + + output: + tuple val(meta), path('*.tsv') , optional: true, emit: tsv + tuple val(meta), path('*.xml') , optional: true, emit: xml + tuple val(meta), path('*.gff3'), optional: true, emit: gff3 + tuple val(meta), path('*.json'), optional: true, emit: json + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def is_compressed = fasta.name.endsWith(".gz") + def fasta_name = fasta.name.replace(".gz", "") + """ + if [ -d 'data' ]; then + # Find interproscan.properties to link data/ from work directory + INTERPROSCAN_DIR="\$( dirname "\$( dirname "\$( which interproscan.sh )" )" )" + INTERPROSCAN_PROPERTIES="\$( find "\$INTERPROSCAN_DIR/share" -name "interproscan.properties" )" + cp "\$INTERPROSCAN_PROPERTIES" . + sed -i "/^bin\\.directory=/ s|.*|bin.directory=\$INTERPROSCAN_DIR/bin|" interproscan.properties + export INTERPROSCAN_CONF=interproscan.properties + fi # else use sample DB included with conda ( testing only! ) + + if ${is_compressed} ; then + gzip -c -d ${fasta} > ${fasta_name} + fi + + interproscan.sh \\ + --cpu ${task.cpus} \\ + --input ${fasta_name} \\ + ${args} \\ + --output-file-base ${prefix} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + interproscan: \$( interproscan.sh --version | sed '1!d; s/.*version //' ) + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.{tsv,xml,json,gff3} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + interproscan: \$( interproscan.sh --version | sed '1!d; s/.*version //' ) + END_VERSIONS + """ +} diff --git a/modules/nf-core/interproscan/meta.yml b/modules/nf-core/interproscan/meta.yml new file mode 100644 index 00000000..0bb10f7d --- /dev/null +++ b/modules/nf-core/interproscan/meta.yml @@ -0,0 +1,82 @@ +name: "interproscan" +description: Produces protein annotations and predictions from an amino acids FASTA + file +keywords: + - annotation + - fasta + - protein + - dna + - interproscan +tools: + - "interproscan": + description: "InterPro integrates together predictive information about proteins + function from a number of partner resources" + homepage: "https://www.ebi.ac.uk/interpro/search/sequence/" + documentation: "https://interproscan-docs.readthedocs.io" + tool_dev_url: "https://github.com/ebi-pf-team/interproscan" + doi: "10.1093/bioinformatics/btu031" + licence: ["GPL v3"] + identifier: "" +input: + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: Input fasta file containing the amino acid or dna query sequences + pattern: "*.{fa,fasta,fa.gz,fasta.gz}" + - - interproscan_database: + type: directory + description: Path to the interproscan database (untarred + http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/${version_major}-${version_minor}/interproscan-${version_major}-${version_minor}-64-bit.tar.gz) +output: + - tsv: + - meta: + type: file + description: Tab separated file containing with detailed hits + pattern: "*.{tsv}" + - "*.tsv": + type: file + description: Tab separated file containing with detailed hits + pattern: "*.{tsv}" + - xml: + - meta: + type: file + description: XML file containing with detailed hits + pattern: "*.{xml}" + - "*.xml": + type: file + description: XML file containing with detailed hits + pattern: "*.{xml}" + - gff3: + - meta: + type: file + description: GFF3 file containing with detailed hits + pattern: "*.{gff3}" + - "*.gff3": + type: file + description: GFF3 file containing with detailed hits + pattern: "*.{gff3}" + - json: + - meta: + type: file + description: JSON file containing with detailed hits + pattern: "*.{json}" + - "*.json": + type: file + description: JSON file containing with detailed hits + pattern: "*.{json}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@toniher" + - "@mahesh-panchal" +maintainers: + - "@toniher" + - "@vagkaratzas" + - "@mahesh-panchal" diff --git a/modules/nf-core/interproscan/tests/main.nf.test b/modules/nf-core/interproscan/tests/main.nf.test new file mode 100644 index 00000000..1fe4625d --- /dev/null +++ b/modules/nf-core/interproscan/tests/main.nf.test @@ -0,0 +1,100 @@ +nextflow_process { + + name "Test Process INTERPROSCAN" + script "../main.nf" + process "INTERPROSCAN" + config "./nextflow.config" + tag "modules" + tag "modules_nfcore" + tag "interproscan" + + // Note: Regular tests have been commented out because Interproscan has a harded coded a requirement of 10G memory, + // and so will therefore not run on the nf-core test runners without being killed. + + // test("sarscov2 - proteome_fasta") { + + // when { + // process { + // """ + // input[0] = [ + // [ id:'test' ], + // file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/proteome.fasta', checkIfExists: true) + // ] + // input[1] = [] + // """ + // } + // } + + // then { + // assertAll( + // { assert process.success }, + // { assert snapshot( + // path(process.out.tsv[0][1]).readLines()[0] + // .contains("ENSSASP00005000004.1 4c35f09aac2f7be4f3cffd30c6aecac8 1273 Coils Coil Coil 1176 1203 - T"), + // process.out.xml, + // process.out.json, + // path(process.out.gff3[0][1]).readLines()[0..4,6..-1], + // process.out.versions, + // ).match() + // } + // ) + // } + + // } + + // test("sarscov2 - proteome_fasta_gz") { + + // when { + // process { + // """ + // input[0] = [ + // [ id:'test' ], + // file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/proteome.fasta.gz', checkIfExists: true) + // ] + // input[1] = [] + // """ + // } + // } + + // then { + // assertAll( + // { assert process.success }, + // { assert snapshot( + // path(process.out.tsv[0][1]).readLines()[0] + // .contains("ENSSASP00005000004.1 4c35f09aac2f7be4f3cffd30c6aecac8 1273 Coils Coil Coil 1176 1203 - T"), + // process.out.xml, + // process.out.json, + // path(process.out.gff3[0][1]).readLines()[0..4,6..-1], + // process.out.versions, + // ).match() + // } + // ) + // } + + // } + + test("sarscov2 - proteome_fasta_gz - stub") { + + options '-stub' + + when { + process { + """ + input[0] = [ + [ id:'test' ], + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/proteome.fasta.gz', checkIfExists: true) + ] + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } +} diff --git a/modules/nf-core/interproscan/tests/main.nf.test.snap b/modules/nf-core/interproscan/tests/main.nf.test.snap new file mode 100644 index 00000000..0529dfe4 --- /dev/null +++ b/modules/nf-core/interproscan/tests/main.nf.test.snap @@ -0,0 +1,207 @@ +{ + "sarscov2 - proteome_fasta_gz - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test" + }, + "test.xml:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + [ + { + "id": "test" + }, + "test.gff3:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test" + }, + "test.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + "versions.yml:md5,8bd8c66c2f1a7854faa29781761642c2" + ], + "gff3": [ + [ + { + "id": "test" + }, + "test.gff3:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "json": [ + [ + { + "id": "test" + }, + "test.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tsv": [ + [ + { + "id": "test" + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,8bd8c66c2f1a7854faa29781761642c2" + ], + "xml": [ + [ + { + "id": "test" + }, + "test.xml:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T12:51:27.943051636" + }, + "sarscov2 - proteome_fasta_gz": { + "content": [ + true, + [ + [ + { + "id": "test" + }, + "test.xml:md5,7a211c1a4761e2b9b8700e6e9abbb15f" + ] + ], + [ + [ + { + "id": "test" + }, + "test.json:md5,b05cffc28b7bfeb3dabe43c2927b2024" + ] + ], + [ + "##gff-version 3", + "##feature-ontology http://song.cvs.sourceforge.net/viewvc/song/ontology/sofa.obo?revision=1.269", + "##interproscan-version 5.59-91.0", + "##sequence-region ENSSASP00005000004.1 1 1273", + "ENSSASP00005000004.1\t.\tpolypeptide\t1\t1273\t.\t+\t.\tID=ENSSASP00005000004.1;md5=4c35f09aac2f7be4f3cffd30c6aecac8", + "##FASTA", + ">ENSSASP00005000004.1", + "MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFS", + "NVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIV", + "NNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLE", + "GKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQT", + "LLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETK", + "CTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISN", + "CVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIAD", + "YNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPC", + "NGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVN", + "FNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITP", + "GTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSY", + "ECDIPIGAGICASYQTQTNSPRRARSVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTI", + "SVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQE", + "VFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSFIEDLLFNKVTLADAGFIKQYGDC", + "LGDIAARDLICAQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAM", + "QMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALN", + "TLVKQLSSNFGAISSVLNDILSRLDKVEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRA", + "SANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPA", + "ICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDP", + "LQPELDSFKEELDKYFKNHTSPDVDLGDISGINASVVNIQKEIDRLNEVAKNLNESLIDL", + "QELGKYEQYIKWPWYIWLGFIAGLIAIVMVTIMLCCMTSCCSCLKGCCSCGSCCKFDEDD", + "SEPVLKGVKLHYT", + ">match$1_1176_1203", + "VVNIQKEIDRLNEVAKNLNESLIDLQEL" + ], + [ + "versions.yml:md5,8bd8c66c2f1a7854faa29781761642c2" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T12:51:14.476645388" + }, + "sarscov2 - proteome_fasta": { + "content": [ + true, + [ + [ + { + "id": "test" + }, + "test.xml:md5,7a211c1a4761e2b9b8700e6e9abbb15f" + ] + ], + [ + [ + { + "id": "test" + }, + "test.json:md5,b05cffc28b7bfeb3dabe43c2927b2024" + ] + ], + [ + "##gff-version 3", + "##feature-ontology http://song.cvs.sourceforge.net/viewvc/song/ontology/sofa.obo?revision=1.269", + "##interproscan-version 5.59-91.0", + "##sequence-region ENSSASP00005000004.1 1 1273", + "ENSSASP00005000004.1\t.\tpolypeptide\t1\t1273\t.\t+\t.\tID=ENSSASP00005000004.1;md5=4c35f09aac2f7be4f3cffd30c6aecac8", + "##FASTA", + ">ENSSASP00005000004.1", + "MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFS", + "NVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIV", + "NNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLE", + "GKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQT", + "LLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETK", + "CTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISN", + "CVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIAD", + "YNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPC", + "NGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVN", + "FNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITP", + "GTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSY", + "ECDIPIGAGICASYQTQTNSPRRARSVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTI", + "SVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQE", + "VFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSFIEDLLFNKVTLADAGFIKQYGDC", + "LGDIAARDLICAQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAM", + "QMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALN", + "TLVKQLSSNFGAISSVLNDILSRLDKVEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRA", + "SANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPA", + "ICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDP", + "LQPELDSFKEELDKYFKNHTSPDVDLGDISGINASVVNIQKEIDRLNEVAKNLNESLIDL", + "QELGKYEQYIKWPWYIWLGFIAGLIAIVMVTIMLCCMTSCCSCLKGCCSCGSCCKFDEDD", + "SEPVLKGVKLHYT", + ">match$1_1176_1203", + "VVNIQKEIDRLNEVAKNLNESLIDLQEL" + ], + [ + "versions.yml:md5,8bd8c66c2f1a7854faa29781761642c2" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T12:50:27.562653728" + } +} \ No newline at end of file diff --git a/modules/nf-core/interproscan/tests/nextflow.config b/modules/nf-core/interproscan/tests/nextflow.config new file mode 100644 index 00000000..2043e2c7 --- /dev/null +++ b/modules/nf-core/interproscan/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: INTERPROSCAN { + ext.args = '-appl Coils' + } +} diff --git a/modules/nf-core/interproscan/tests/tags.yml b/modules/nf-core/interproscan/tests/tags.yml new file mode 100644 index 00000000..ddb90f86 --- /dev/null +++ b/modules/nf-core/interproscan/tests/tags.yml @@ -0,0 +1,2 @@ +interproscan: + - modules/nf-core/interproscan/** diff --git a/nextflow.config b/nextflow.config index 49f88337..a5b6c901 100644 --- a/nextflow.config +++ b/nextflow.config @@ -50,6 +50,13 @@ params { taxa_classification_mmseqs_taxonomy_lcamode = 3 taxa_classification_mmseqs_taxonomy_votemode = 1 + // Function classification options + run_function_interproscan = true + function_interproscan_applications = 'Pfam' + function_interproscan_enableprecalc = false + function_interproscan_enableresidueannot = false + function_interproscan_disableresidueannottsv = false + // Annotation options annotation_tool = 'pyrodigal' save_annotations = false diff --git a/subworkflows/local/function.nf b/subworkflows/local/function.nf new file mode 100644 index 00000000..d72f260d --- /dev/null +++ b/subworkflows/local/function.nf @@ -0,0 +1,26 @@ +/* + RUN FUNCTIONAL CLASSIFICATION +*/ + +include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' + +workflow FUNCTION { + take: + faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) + + main: + ch_versions = Channel.empty() + ch_interproscan_tsv = Channel.empty() + + ch_faa_for_interproscan = faas + + INTERPROSCAN( ch_faa_for_interproscan, [] ) + + ch_interproscan_tsv = ch_interproscan_tsv.mix(INTERPROSCAN.out.tsv) + + ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) + + emit: + versions = ch_versions + interproscan_tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] +} diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index e0db12c0..a162c37f 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -20,6 +20,7 @@ include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // include { ANNOTATION } from '../subworkflows/local/annotation' +include { FUNCTION } from '../subworkflows/local/function' include { AMP } from '../subworkflows/local/amp' include { ARG } from '../subworkflows/local/arg' include { BGC } from '../subworkflows/local/bgc' @@ -174,6 +175,19 @@ workflow FUNCSCAN { ch_taxonomy_tsv = Channel.empty() } + /* + FUNCTION + */ + if ( params.run_function_interproscan ) { + ch_prepped_input.faas.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + } + ch_versions = ch_versions.mix(FUNCTION.out.versions) + } + /* SCREENING */ From 491f25da03fc1ee832a4a08fbd557f04cce7cd95 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 5 Dec 2024 13:41:27 +0100 Subject: [PATCH 026/175] add module in modules.json --- modules.json | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/modules.json b/modules.json index ec386d66..f178e5e7 100644 --- a/modules.json +++ b/modules.json @@ -140,6 +140,11 @@ "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, + "interproscan": { + "branch": "master", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "installed_by": ["modules"] + }, "macrel/contigs": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", From bbd456e22aafec9ddf600121607475b2e6ed7f9b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 9 Dec 2024 08:18:31 +0100 Subject: [PATCH 027/175] start adding interproscan_amp functionality --- conf/base.config | 6 ++++ conf/modules.config | 24 +++++++++++++- modules/local/interproscan_download.nf | 33 +++++++++++++++++++ nextflow.config | 15 +++++---- nextflow_schema.json | 20 +++++++++++- subworkflows/local/function.nf | 24 +++++++++++--- workflows/funcscan.nf | 45 ++++++++++++++++++++------ 7 files changed, 144 insertions(+), 23 deletions(-) create mode 100644 modules/local/interproscan_download.nf diff --git a/conf/base.config b/conf/base.config index b16699af..be47988e 100644 --- a/conf/base.config +++ b/conf/base.config @@ -228,4 +228,10 @@ process { memory = { 6.GB * task.attempt } time = { 2.h * task.attempt } } + + withName: INTERPROSCAN_DATABASE { + memory = { 6.GB * task.attempt } + time = { 4.h * task.attempt } + } + } diff --git a/conf/modules.config b/conf/modules.config index 9efc7e26..c2582fe8 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -83,7 +83,7 @@ process { ] } - withName: SEQKIT_SEQ { + withName: SEQKIT_SEQ_LENGTH { ext.prefix = { "${meta.id}_long" } publishDir = [ path: { "${params.outdir}/bgc/seqkit/" }, @@ -96,6 +96,28 @@ process { ].join(' ').trim() } + withName: SEQKIT_SEQ_FILTER { + ext.prefix = { "${meta.id}_cleaned.faa" } // i think it will ad .tsv by default + publishDir = [ + path: { "${params.outdir}/function/seqkit" }, + mode: params.publish_dir_mode, + enabled: { params.run_function_interproscan }, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + "--gap-letters '* \t.' --remove-gaps" + ].join(' ').trim() + } + + withName: INTERPROSCAN_DATABASE { + publishDir = [ + path: { "${params.outdir}/databases/interproscan" }, + mode: params.publish_dir_mode, + enabled: params.save_db, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + withName: INTERPROSCAN { ext.prefix = { "${meta.id}_interproscan.faa.tsv" } publishDir = [ diff --git a/modules/local/interproscan_download.nf b/modules/local/interproscan_download.nf new file mode 100644 index 00000000..9b46f07e --- /dev/null +++ b/modules/local/interproscan_download.nf @@ -0,0 +1,33 @@ +process INTERPROSCAN_DATABASE { + tag "interproscan_database_download" + //label 'process_medium' + + conda "conda-forge::sed=4.7" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/curl:7.80.0' : + 'biocontainers/curl:7.80.0' }" + + input: + val (database_url) + + output: + path("interproscan_db/*") , emit: db + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + """ + mkdir interproscan_db/ + + curl -L ${database_url} -o interproscan_db/interproscan-5.59-91.0-64-bit.tar.gz + tar -xzf interproscan_db/interproscan-5.59-91.0-64-bit.tar.gz -C interproscan_db/ + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + tar: \$(tar --version 2>&1 | sed -n '1s/tar (busybox) //p') + curl: "\$(curl --version 2>&1 | sed -n '1s/^curl \\([0-9.]*\\).*/\\1/p')" + END_VERSIONS + """ +} diff --git a/nextflow.config b/nextflow.config index a5b6c901..5266fd9d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -50,13 +50,6 @@ params { taxa_classification_mmseqs_taxonomy_lcamode = 3 taxa_classification_mmseqs_taxonomy_votemode = 1 - // Function classification options - run_function_interproscan = true - function_interproscan_applications = 'Pfam' - function_interproscan_enableprecalc = false - function_interproscan_enableresidueannot = false - function_interproscan_disableresidueannottsv = false - // Annotation options annotation_tool = 'pyrodigal' save_annotations = false @@ -106,6 +99,14 @@ params { annotation_prokka_addgenes = false annotation_prokka_retaincontigheaders = false + // Function classification options + run_function_interproscan = false + function_interproscan_db = null + function_interproscan_applications = 'Pfam' //PANTHER,ProSiteProfiles,ProSitePatterns,Pfam + function_interproscan_enableprecalc = false + function_interproscan_enableresidueannot = false + function_interproscan_disableresidueannottsv = false + // Database downloading options save_db = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 6b56c8f1..89137f39 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1622,5 +1622,23 @@ { "$ref": "#/$defs/generic_options" } - ] + ], + "properties": { + "run_function_interproscan": { + "type": "boolean" + }, + "function_interproscan_applications": { + "type": "string", + "default": "Pfam" + }, + "function_interproscan_enableprecalc": { + "type": "boolean" + }, + "function_interproscan_enableresidueannot": { + "type": "boolean" + }, + "function_interproscan_disableresidueannottsv": { + "type": "boolean" + } + } } diff --git a/subworkflows/local/function.nf b/subworkflows/local/function.nf index d72f260d..4c30fdca 100644 --- a/subworkflows/local/function.nf +++ b/subworkflows/local/function.nf @@ -2,7 +2,8 @@ RUN FUNCTIONAL CLASSIFICATION */ -include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' +include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' +include { INTERPROSCAN_DATABASE } from '../../modules/local/interproscan_download' workflow FUNCTION { take: @@ -11,16 +12,29 @@ workflow FUNCTION { main: ch_versions = Channel.empty() ch_interproscan_tsv = Channel.empty() + ch_interproscan_db = Channel.empty() ch_faa_for_interproscan = faas - INTERPROSCAN( ch_faa_for_interproscan, [] ) - + //TODO: Download DB if not supplied by user + if ( params.function_interproscan_db != null ) { + ch_interproscan_db = Channel + .fromPath( params.function_interproscan_db ) + .first() // i dont know if this is required + } else { + INTERPROSCAN_DATABASE ('http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz') + ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) + ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) + } + + INTERPROSCAN( ch_faa_for_interproscan, [] ) // change to this: ch_interproscan_db + //INTERPROSCAN( ch_faa_for_interproscan, [] ) // change to this: ch_interproscan_db ch_interproscan_tsv = ch_interproscan_tsv.mix(INTERPROSCAN.out.tsv) ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) emit: - versions = ch_versions - interproscan_tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] + versions = ch_versions + tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] + db = INTERPROSCAN_DATABASE.out.db } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index a162c37f..5ae6646b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -35,8 +35,9 @@ include { TAXA_CLASS } from '../subworkflows/local/taxa_class' // // MODULE: Installed directly from nf-core/modules // -include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' -include { SEQKIT_SEQ } from '../modules/nf-core/seqkit/seq/main' +include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' +include { SEQKIT_SEQ as SEQKIT_SEQ_LENGTH } from '../modules/nf-core/seqkit/seq/main' +include { SEQKIT_SEQ as SEQKIT_SEQ_FILTER } from '../modules/nf-core/seqkit/seq/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -100,17 +101,17 @@ workflow FUNCSCAN { // Duplicate and filter the duplicated file for long contigs only for BGC // This is to speed up BGC run and prevent 'no hits found' fails if (params.run_bgc_screening) { - SEQKIT_SEQ(ch_intermediate_input.fastas.map { meta, fasta, faa, gbk -> [meta, fasta] }) + SEQKIT_SEQ_LENGTH(ch_intermediate_input.fastas.map { meta, fasta, faa, gbk -> [meta, fasta] }) ch_input_for_annotation = ch_intermediate_input.fastas .map { meta, fasta, protein, gbk -> [meta, fasta] } - .mix(SEQKIT_SEQ.out.fastx.map { meta, fasta -> [meta + [category: 'long'], fasta] }) + .mix(SEQKIT_SEQ_LENGTH.out.fastx.map { meta, fasta -> [meta + [category: 'long'], fasta] }) .filter { meta, fasta -> if (fasta != [] && fasta.isEmpty()) { log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") } !fasta.isEmpty() } - ch_versions = ch_versions.mix(SEQKIT_SEQ.out.versions) + ch_versions = ch_versions.mix(SEQKIT_SEQ_LENGTH.out.versions) } else { ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [meta, fasta] } @@ -178,14 +179,40 @@ workflow FUNCSCAN { /* FUNCTION */ - if ( params.run_function_interproscan ) { - ch_prepped_input.faas.filter { meta, file -> + if (params.run_function_interproscan) { + // TODO:: fix this + def filtered_faas = ch_prepped_input.faas.filter { meta, file -> if (file != [] && file.isEmpty()) { - log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") + log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") } - !file.isEmpty() + !file.isEmpty() // Ensure this is the last statement for implicit return value } + SEQKIT_SEQ_FILTER(filtered_faas) + ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) + ch_input_for_function = SEQKIT_SEQ_FILTER.out.fastx + FUNCTION ( + ch_input_for_function + ) + //FUNCTION ( + // ch_prepped_input.faas.filter { meta, file -> + // if (file != [] && file.isEmpty()) { + // log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") + // } + // !file.isEmpty() // Ensure this is the last statement for implicit return value + // } + // .map { meta, file -> + // SEQKIT_SEQ_FILTER([meta, file]) + // }.filter { meta, filtered_file -> + // if (filtered_file.isEmpty()) { + // log.warn("[nf-core/funcscan] SEQKIT_SEQ_FILTER produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") + // } + // !filtered_file.isEmpty() // Ensure this is the last statement for implicit return value + // } + //) ch_versions = ch_versions.mix(FUNCTION.out.versions) + ch_interproscan_tsv = FUNCTION.out.tsv + } else { + ch_interproscan_tsv = Channel.empty() } /* From 5b5cb3eddbfe8184061ecc93d2ca8a8c5b6c408a Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 9 Dec 2024 08:40:44 +0100 Subject: [PATCH 028/175] add citation --- CITATIONS.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/CITATIONS.md b/CITATIONS.md index 80493194..28ecdd97 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -70,6 +70,14 @@ > Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. [DOI: 10.1371/journal.pcbi.1002195](https://doi.org/10.1371/journal.pcbi.1002195) +- [InterPro](https://doi.org/10.1093/nar/gkaa977) + + >Blum, M., Chang, H-Y., Chuguransky, S., Grego, T., Kandasaamy, S., Mitchell, A., Nuka, G., Paysan-Lafosse, T., Qureshi, M., Raj, S., Richardson, L., Salazar, G.A., Williams, L., Bork, P., Bridge, A., Gough, J., Haft, D.H., Letunic, I., Marchler-Bauer, A., Mi, H., Natale, D.A., Necci, M., Orengo, C.A., Pandurangan, A.P., Rivoire, C., Sigrist, C.A., Sillitoe, I., Thanki, N., Thomas, P.D., Tosatto, S.C.E, Wu, C.H., Bateman, A., Finn, R.D. (2021) The InterPro protein families and domains database: 20 years on, Nucleic Acids Research, 49(D1), D344–D354.[DOI: 10.1093/nar/gkaa977](https://doi.org/10.1093/nar/gkaa977). + +- [InterProScan](https://doi.org/10.1093/bioinformatics/btu031) + + > Jones, P., Binns, D., Chang, H-Y., Fraser, M., Li, W., McAnulla, C., McWilliam, H., Maslen, J., Mitchell, A., Nuka, G., Pesseat, S., Quinn, A.F., Sangrador-Vegas, A., Scheremetjew, M., Yong, S-Y., Lopez, R., Hunter, S. (2014)InterProScan 5: genome-scale protein function classification, Bioinformatics, 30(9), 1236–1240. [DOI: 10.1093/bioinformatics/btu031](https://doi.org/10.1093/bioinformatics/btu031) + - [Macrel](https://doi.org/10.7717/peerj.10555) > Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. [DOI: 10.7717/peerj.10555](https://doi.org/10.7717/peerj.10555) From d8c5bf207ff12d2fdff57302ee11fc3b01ed7287 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 9 Dec 2024 16:20:25 +0100 Subject: [PATCH 029/175] update documentations --- CHANGELOG.md | 5 +++++ docs/output.md | 22 ++++++++++++++++++++++ docs/usage.md | 16 +++++++++++++++- 3 files changed, 42 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 6e889026..d6534a30 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,11 +6,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## v2.1.0 - [unreleased] ### `Added` +- - [#XXX](https://github.com/nf-core/funcscan/pull/XXX) Added InterProScan annotation workflow to the pipeline, which is also integrated in AMPcombi results. (by @darcy220606) ### `Fixed` ### `Dependencies` +| Tool | Previous version | New version | +| ------------- | ---------------- | ----------- | +| InterProScan | - | 5.59_91.0 | + ### `Deprecated` ## v2.0.0 - [2024-09-05] diff --git a/docs/output.md b/docs/output.md index 9f71278a..bc06070c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -25,6 +25,8 @@ results/ | ├── prodigal/ | ├── prokka/ | └── pyrodigal/ +├── function/ +| └── interproscan/ ├── amp/ | ├── ampir/ | ├── amplify/ @@ -74,6 +76,10 @@ ORF prediction and annotation with any of: - [Prokka](#prokka) – open reading frame prediction and functional protein annotation. - [Bakta](#bakta) – open reading frame prediction and functional protein annotation. +CDS domain annotation: + +- [InterProScan](#interproscan) (default) – for open reading frame protein and domain predictions. + Antimicrobial Resistance Genes (ARGs): - [ABRicate](#abricate) – antimicrobial resistance gene detection, based on alignment to one of several databases. @@ -216,6 +222,22 @@ Output Summaries: [Bakta](https://github.com/oschwengers/bakta) is a tool for the rapid & standardised annotation of bacterial genomes and plasmids from both isolates and MAGs. It provides dbxref-rich, sORF-including and taxon-independent annotations in machine-readable JSON & bioinformatics standard file formats for automated downstream analysis. The output is used by some of the functional screening tools. +### Functional classifications + +[InterProScan](#interproscan) + +#### InterProScan +
+Output files + +- `interproscan/` + - `_cleaned.faa`: clean version of the fasta files (amino acids) generated by one of the annotated tools. These contain sequences with no special character + - `_interproscan_faa.tsv`: predicted proteins and domains using the InterPro database in TSV format + +
+ +[InterProScan](https://academic.oup.com/bioinformatics/article/30/9/1236/237988?login=true) (**a**nti**m**icrobial **p**eptide **p**rediction **i**n **r**) was designed to predict the protein function and and provide possible domain and motif information for the coding regions. It utilizes the InterPro database that consists of multiple sister databases such as PANTHER, ProSite, Pfam, etc. More details can be found in the [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html). + ### AMP detection tools [ampir](#ampir), [AMPlify](#amplify), [hmmsearch](#hmmsearch), [Macrel](#macrel) diff --git a/docs/usage.md b/docs/usage.md index 7d220c49..44f7c7ef 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -112,7 +112,7 @@ We highly recommend performing quality control on input contigs before running t For example, ideally BGC screening requires contigs of at least 3,000 bp else downstream tools may crash. ::: -## Notes on screening tools and taxonomic classification +## Notes on screening tools, taxonomic and functional classifications The implementation of some tools in the pipeline may have some particular behaviours that you should be aware of before you run the pipeline. @@ -134,6 +134,16 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline --taxa_classification_mmseqs_db_id 'Kalamari' ``` +### InterProScan +[InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only functional classification tool that gives a snapshot of the protein families and domains for each coding region. By runnning this tool `--run_function_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared. This can be changed by downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and the path to the folder assigned. + + ```bash + --function_interproscan_db 'path/to/InterPro_directory/' + ``` +:::info +By default the databases used to assign the nearest protein domain is set as `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. An addition of other application to the list, does not guarantee that the results will be integrated correctly within `AMPcombi`. +::: + ### antiSMASH antiSMASH has a minimum contig parameter, in which only contigs of a certain length (or longer) will be screened. In cases where no hits are found in these, the tool ends successfully without hits. However if no contigs in an input file reach that minimum threshold, the tool will end with a 'failure' code, and cause the pipeline to crash. @@ -238,6 +248,10 @@ The pipeline will automatically run Pyrodigal instead of Prodigal if the paramet This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. ::: +:::tip +If the `run_function_interproscan` is activated, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. +::: + ### Abricate The default ABRicate installation comes with a series of 'default' databases: From fd1ef460131d5ce23814d60054d78b376691337c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 9 Dec 2024 16:22:46 +0100 Subject: [PATCH 030/175] update dynamic optional parameter path --- conf/base.config | 1 + conf/modules.config | 9 +++--- modules/local/interproscan_download.nf | 1 + nextflow.config | 5 +-- subworkflows/local/amp.nf | 43 +++++++++++++++++++++++--- subworkflows/local/function.nf | 21 ++++++------- workflows/funcscan.nf | 42 +++++++++++++------------ 7 files changed, 80 insertions(+), 42 deletions(-) diff --git a/conf/base.config b/conf/base.config index be47988e..8e35dc70 100644 --- a/conf/base.config +++ b/conf/base.config @@ -232,6 +232,7 @@ process { withName: INTERPROSCAN_DATABASE { memory = { 6.GB * task.attempt } time = { 4.h * task.attempt } + cpus = { 6 * task.attempt } } } diff --git a/conf/modules.config b/conf/modules.config index c2582fe8..8b99c18c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -99,7 +99,7 @@ process { withName: SEQKIT_SEQ_FILTER { ext.prefix = { "${meta.id}_cleaned.faa" } // i think it will ad .tsv by default publishDir = [ - path: { "${params.outdir}/function/seqkit" }, + path: { "${params.outdir}/function/interproscan" }, mode: params.publish_dir_mode, enabled: { params.run_function_interproscan }, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -119,11 +119,11 @@ process { } withName: INTERPROSCAN { - ext.prefix = { "${meta.id}_interproscan.faa.tsv" } + ext.prefix = { "${meta.id}_interproscan.faa" } // add .tsv -- i tested it but it now saves it correctly as *faa.tsv which is what ampcombi requires publishDir = [ path: { "${params.outdir}/function/interproscan/" }, mode: params.publish_dir_mode, - enabled: params.run_function_interproscan, + enabled: params.run_function_interproscan, // SHould also be with save_annotation activated? saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -598,7 +598,8 @@ process { "--hmm_evalue ${params.amp_ampcombi_parsetables_hmmevalue}", "--window_size_stop_codon ${params.amp_ampcombi_parsetables_windowstopcodon}", "--window_size_transporter ${params.amp_ampcombi_parsetables_windowtransport}", - params.amp_ampcombi_parsetables_removehitswostopcodons ? '--remove_stop_codons' : '' + params.amp_ampcombi_parsetables_removehitswostopcodons ? '--remove_stop_codons' : '', + "${params.dynamic_extra_args}" //dynamic arguments ].join(' ').trim() ext.prefix = { "${meta.id}" } } diff --git a/modules/local/interproscan_download.nf b/modules/local/interproscan_download.nf index 9b46f07e..98464548 100644 --- a/modules/local/interproscan_download.nf +++ b/modules/local/interproscan_download.nf @@ -1,6 +1,7 @@ process INTERPROSCAN_DATABASE { tag "interproscan_database_download" //label 'process_medium' + //TODO DOnt forget to change the link to the db :: the version optimized to AMPcombi conda "conda-forge::sed=4.7" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/nextflow.config b/nextflow.config index 5266fd9d..6d7c8236 100644 --- a/nextflow.config +++ b/nextflow.config @@ -101,8 +101,8 @@ params { // Function classification options run_function_interproscan = false - function_interproscan_db = null - function_interproscan_applications = 'Pfam' //PANTHER,ProSiteProfiles,ProSitePatterns,Pfam + function_interproscan_db = '/Net/Groups/ccdata/databases/interproscan_5.67-99.0/'//null - change that in interproscan_download.nf + function_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' function_interproscan_enableprecalc = false function_interproscan_enableresidueannot = false function_interproscan_disableresidueannottsv = false @@ -139,6 +139,7 @@ params { amp_ampcombi_parsetables_windowstopcodon = 60 amp_ampcombi_parsetables_windowtransport = 11 amp_ampcombi_parsetables_removehitswostopcodons = false + dynamic_extra_args = '' amp_ampcombi_cluster_covmode = 0 amp_ampcombi_cluster_mode = 1 amp_ampcombi_cluster_coverage = 0.8 diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 88f75393..a52f7655 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -17,10 +17,11 @@ include { MERGE_TAXONOMY_AMPCOMBI } from '.. workflow AMP { take: - fastas // tuple val(meta), path(contigs) - faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) - tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) - gbks // tuple val(meta), path(ANNOTATION_ANNOTATION_TOOL.out.gbk) + fastas // tuple val(meta), path(contigs) + faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) + tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + gbks // tuple val(meta), path(ANNOTATION_ANNOTATION_TOOL.out.gbk) + tsvs_interpro // tuple val(meta), path(INTERPROSCAN.out.tsv)' main: ch_versions = Channel.empty() @@ -110,8 +111,40 @@ workflow AMP { gbk: it[3] } + // INTERPROSCAN INPUT CHECK + // Check if tsv_interpro is empty, if not empty update the params.dynamic_extra_ergs and if empty dont update that and continue the commands + // dynamik arg + ampcombi_parse_optional_args = tsvs_interpro + .map { meta, file -> + "--interproscan_input ${file}" + } + // pass dynamik arg + ampcombi_parse_optional_args + .first() + .ifEmpty {} // just silently skip if empty + .subscribe { dynamik_arg -> // terminal, consumes value + // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging + params.dynamic_extra_args = dynamik_arg + } + // Pass combined args to ext.args in modules.config + if ( params.amp_ampcombi_db != null ) { - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db ) + //AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db ) + //// dynamik arg + //ampcombi_parse_optional_args = tsvs_interpro + // .map { meta, file -> + // "--interproscan_input ${file}" + // } + //// pass dynamik arg + //ampcombi_parse_optional_args + // .first() + // .ifEmpty {} // just silently skip if empty + // .subscribe { dynamik_arg -> // terminal, consumes value + // // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging + // params.dynamic_extra_args = dynamik_arg + // } + // Pass combined args to ext.args in modules.config + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db) } else { DRAMP_DOWNLOAD() ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) diff --git a/subworkflows/local/function.nf b/subworkflows/local/function.nf index 4c30fdca..d66ebe87 100644 --- a/subworkflows/local/function.nf +++ b/subworkflows/local/function.nf @@ -10,31 +10,30 @@ workflow FUNCTION { faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) main: - ch_versions = Channel.empty() - ch_interproscan_tsv = Channel.empty() - ch_interproscan_db = Channel.empty() + ch_versions = Channel.empty() + ch_interproscan_tsv = Channel.empty() + ch_interproscan_db = Channel.empty() ch_faa_for_interproscan = faas - //TODO: Download DB if not supplied by user if ( params.function_interproscan_db != null ) { ch_interproscan_db = Channel .fromPath( params.function_interproscan_db ) - .first() // i dont know if this is required + .first() // i dont know if this is required!!!? } else { - INTERPROSCAN_DATABASE ('http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz') + // NOTE: when url is changed here also change in 'funcscan/modules/local/interproscan_download.nf' + INTERPROSCAN_DATABASE ('http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz') //change to the newest version tested with AMP: http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) } - INTERPROSCAN( ch_faa_for_interproscan, [] ) // change to this: ch_interproscan_db - //INTERPROSCAN( ch_faa_for_interproscan, [] ) // change to this: ch_interproscan_db + //INTERPROSCAN( ch_faa_for_interproscan, [] ) + INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) ch_interproscan_tsv = ch_interproscan_tsv.mix(INTERPROSCAN.out.tsv) ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) emit: - versions = ch_versions - tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] - db = INTERPROSCAN_DATABASE.out.db + versions = ch_versions + tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 5ae6646b..30e85b9a 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -180,36 +180,22 @@ workflow FUNCSCAN { FUNCTION */ if (params.run_function_interproscan) { - // TODO:: fix this def filtered_faas = ch_prepped_input.faas.filter { meta, file -> if (file != [] && file.isEmpty()) { log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") } - !file.isEmpty() // Ensure this is the last statement for implicit return value + !file.isEmpty() } + SEQKIT_SEQ_FILTER(filtered_faas) ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) ch_input_for_function = SEQKIT_SEQ_FILTER.out.fastx + FUNCTION ( ch_input_for_function ) - //FUNCTION ( - // ch_prepped_input.faas.filter { meta, file -> - // if (file != [] && file.isEmpty()) { - // log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") - // } - // !file.isEmpty() // Ensure this is the last statement for implicit return value - // } - // .map { meta, file -> - // SEQKIT_SEQ_FILTER([meta, file]) - // }.filter { meta, filtered_file -> - // if (filtered_file.isEmpty()) { - // log.warn("[nf-core/funcscan] SEQKIT_SEQ_FILTER produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") - // } - // !filtered_file.isEmpty() // Ensure this is the last statement for implicit return value - // } - //) ch_versions = ch_versions.mix(FUNCTION.out.versions) + //ch_interproscan_tsv = FUNCTION.out.tsv.map{ it[1] }.collect() ch_interproscan_tsv = FUNCTION.out.tsv } else { ch_interproscan_tsv = Channel.empty() @@ -232,7 +218,15 @@ workflow FUNCSCAN { !file.isEmpty() }, ch_taxonomy_tsv, - ch_prepped_input.gbks + //ch_prepped_input.gbks + ch_prepped_input.gbks, + ch_interproscan_tsv.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") + } + //file + !file.isEmpty() + }//.collect() ) ch_versions = ch_versions.mix(AMP.out.versions) } @@ -251,7 +245,15 @@ workflow FUNCSCAN { } !file.isEmpty() }, - ch_prepped_input.gbks + //ch_prepped_input.gbks + ch_prepped_input.gbks, + ch_interproscan_tsv.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") + } + //file + !file.isEmpty() + }//.collect() ) ch_versions = ch_versions.mix(AMP.out.versions) } From b54f1ea155020e61748745c48b3a881d51d32be4 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 11 Dec 2024 21:19:50 +0100 Subject: [PATCH 031/175] remove dynamik ext.arg --- conf/modules.config | 10 ++--- modules/local/interproscan_download.nf | 14 ++++--- nextflow.config | 3 +- nextflow_schema.json | 29 +++++++++----- subworkflows/local/amp.nf | 52 ++++++++++---------------- subworkflows/local/function.nf | 3 +- 6 files changed, 56 insertions(+), 55 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 8b99c18c..80df7223 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -97,7 +97,7 @@ process { } withName: SEQKIT_SEQ_FILTER { - ext.prefix = { "${meta.id}_cleaned.faa" } // i think it will ad .tsv by default + ext.prefix = { "${meta.id}_cleaned.faa" } publishDir = [ path: { "${params.outdir}/function/interproscan" }, mode: params.publish_dir_mode, @@ -119,11 +119,11 @@ process { } withName: INTERPROSCAN { - ext.prefix = { "${meta.id}_interproscan.faa" } // add .tsv -- i tested it but it now saves it correctly as *faa.tsv which is what ampcombi requires + ext.prefix = { "${meta.id}_interproscan.faa" } // add .tsv -- i tested it but it now saves it correctly as *faa.tsv which is what ampcombi requires -check! publishDir = [ path: { "${params.outdir}/function/interproscan/" }, mode: params.publish_dir_mode, - enabled: params.run_function_interproscan, // SHould also be with save_annotation activated? + enabled: params.run_function_interproscan, // SHould also be with save_annotation activated?! saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -598,8 +598,8 @@ process { "--hmm_evalue ${params.amp_ampcombi_parsetables_hmmevalue}", "--window_size_stop_codon ${params.amp_ampcombi_parsetables_windowstopcodon}", "--window_size_transporter ${params.amp_ampcombi_parsetables_windowtransport}", - params.amp_ampcombi_parsetables_removehitswostopcodons ? '--remove_stop_codons' : '', - "${params.dynamic_extra_args}" //dynamic arguments + params.amp_ampcombi_parsetables_removehitswostopcodons ? '--remove_stop_codons' : '' + //"${params.dynamic_extra_args}" //dynamic arguments ].join(' ').trim() ext.prefix = { "${meta.id}" } } diff --git a/modules/local/interproscan_download.nf b/modules/local/interproscan_download.nf index 98464548..170f8278 100644 --- a/modules/local/interproscan_download.nf +++ b/modules/local/interproscan_download.nf @@ -9,21 +9,23 @@ process INTERPROSCAN_DATABASE { 'biocontainers/curl:7.80.0' }" input: - val (database_url) + val database_url output: - path("interproscan_db/*") , emit: db - path "versions.yml" , emit: versions + path("interproscan_db/*") , emit: db + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: """ - mkdir interproscan_db/ + mkdir -p interproscan_db/ - curl -L ${database_url} -o interproscan_db/interproscan-5.59-91.0-64-bit.tar.gz - tar -xzf interproscan_db/interproscan-5.59-91.0-64-bit.tar.gz -C interproscan_db/ + filename=\$(basename ${database_url}) + + curl -L ${database_url} -o interproscan_db/\$filename + tar -xzf interproscan_db/\$filename -C interproscan_db/ cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/nextflow.config b/nextflow.config index 6d7c8236..243fb8c0 100644 --- a/nextflow.config +++ b/nextflow.config @@ -102,6 +102,7 @@ params { // Function classification options run_function_interproscan = false function_interproscan_db = '/Net/Groups/ccdata/databases/interproscan_5.67-99.0/'//null - change that in interproscan_download.nf + function_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz'//change to the newest version tested with AMP: http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz function_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' function_interproscan_enableprecalc = false function_interproscan_enableresidueannot = false @@ -139,7 +140,7 @@ params { amp_ampcombi_parsetables_windowstopcodon = 60 amp_ampcombi_parsetables_windowtransport = 11 amp_ampcombi_parsetables_removehitswostopcodons = false - dynamic_extra_args = '' + //dynamic_extra_args = '' amp_ampcombi_cluster_covmode = 0 amp_ampcombi_cluster_mode = 1 amp_ampcombi_cluster_coverage = 0.8 diff --git a/nextflow_schema.json b/nextflow_schema.json index 89137f39..9503eb29 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -153,14 +153,14 @@ }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "number", - "default": 5.0, + "default": 5, "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `-s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "number", - "default": 2.0, + "default": 2, "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-history" @@ -648,7 +648,7 @@ }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 5.0, + "default": 5, "description": "Remove all DRAMP annotations that have an e-value greater than this value.", "help_text": "This e-value is used as a cut-off for the annotations from the internal Diamond alignment step (against the DRAMP database by default). Any e-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" @@ -719,14 +719,14 @@ "properties": { "amp_ampcombi_cluster_covmode": { "type": "number", - "default": 0.0, + "default": 0, "description": "MMseqs2 coverage mode.", "help_text": "This assigns the coverage mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", "fa_icon": "far fa-circle" }, "amp_ampcombi_cluster_sensitivity": { "type": "number", - "default": 4.0, + "default": 4, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-arrows-alt-h" @@ -740,7 +740,7 @@ }, "amp_ampcombi_cluster_mode": { "type": "number", - "default": 1.0, + "default": 1, "description": "MMseqs2 clustering mode.", "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" @@ -788,7 +788,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1.0, + "default": -1, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -1625,11 +1625,14 @@ ], "properties": { "run_function_interproscan": { - "type": "boolean" + "type": "boolean", + "description": "Activates the functional annotation of annotated coding regions.", + "help_text": "Activates the annotation of annotated coding regions using [InterProScan](https://github.com/ebi-pf-team/interproscan). These annotate the locus tags to protein and domain levels according to the InterPro database. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html)." }, "function_interproscan_applications": { "type": "string", - "default": "Pfam" + "default": "PANTHER,ProSiteProfiles,ProSitePatterns,Pfam", + "help_text": "Assigns the database /s to be used to annotate the coding regions annotated during the 'Annotaton' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`" }, "function_interproscan_enableprecalc": { "type": "boolean" @@ -1639,6 +1642,14 @@ }, "function_interproscan_disableresidueannottsv": { "type": "boolean" + }, + "function_interproscan_db": { + "type": "string", + "default": "/Net/Groups/ccdata/databases/interproscan_5.67-99.0/" + }, + "function_interproscan_db_url": { + "type": "string", + "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz" } } } diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index a52f7655..a0c10065 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -39,6 +39,7 @@ workflow AMP { ch_faa_for_ampir = faas ch_faa_for_ampcombi = faas ch_gbk_for_ampcombi = gbks + ch_interpro_for_ampcombi = tsvs_interpro // AMPLIFY if ( !params.amp_skip_amplify ) { @@ -105,51 +106,38 @@ workflow AMP { .groupTuple() .join( ch_faa_for_ampcombi ) .join( ch_gbk_for_ampcombi ) + .join( ch_interpro_for_ampcombi ) .multiMap{ input: [ it[0], it[1] ] faa: it[2] gbk: it[3] + interpro: it [4] } // INTERPROSCAN INPUT CHECK - // Check if tsv_interpro is empty, if not empty update the params.dynamic_extra_ergs and if empty dont update that and continue the commands - // dynamik arg - ampcombi_parse_optional_args = tsvs_interpro - .map { meta, file -> - "--interproscan_input ${file}" - } - // pass dynamik arg - ampcombi_parse_optional_args - .first() - .ifEmpty {} // just silently skip if empty - .subscribe { dynamik_arg -> // terminal, consumes value - // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging - params.dynamic_extra_args = dynamik_arg - } - // Pass combined args to ext.args in modules.config + // // Check if tsv_interpro is empty, if not empty update the params.dynamic_extra_ergs and if empty dont update that and continue the commands + // // dynamik arg + // ampcombi_parse_optional_args = tsvs_interpro + // .map { meta, file -> + // "--interproscan_input ${file}" + // } + // // pass dynamik arg + // ampcombi_parse_optional_args + // .first() + // .ifEmpty {} // just silently skip if empty + // .subscribe { dynamik_arg -> // terminal, consumes value + // // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging + // params.dynamic_extra_args = dynamik_arg + // } + // // Pass combined args to ext.args in modules.config if ( params.amp_ampcombi_db != null ) { - //AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db ) - //// dynamik arg - //ampcombi_parse_optional_args = tsvs_interpro - // .map { meta, file -> - // "--interproscan_input ${file}" - // } - //// pass dynamik arg - //ampcombi_parse_optional_args - // .first() - // .ifEmpty {} // just silently skip if empty - // .subscribe { dynamik_arg -> // terminal, consumes value - // // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging - // params.dynamic_extra_args = dynamik_arg - // } - // Pass combined args to ext.args in modules.config - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_input_for_ampcombi.interpro ) } else { DRAMP_DOWNLOAD() ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db ) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db, ch_input_for_ampcombi.interpro ) } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) diff --git a/subworkflows/local/function.nf b/subworkflows/local/function.nf index d66ebe87..5861960c 100644 --- a/subworkflows/local/function.nf +++ b/subworkflows/local/function.nf @@ -21,8 +21,7 @@ workflow FUNCTION { .fromPath( params.function_interproscan_db ) .first() // i dont know if this is required!!!? } else { - // NOTE: when url is changed here also change in 'funcscan/modules/local/interproscan_download.nf' - INTERPROSCAN_DATABASE ('http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz') //change to the newest version tested with AMP: http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz + INTERPROSCAN_DATABASE ( params.function_interproscan_db_url ) ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) } From 637b4858260d77871c3e5469659d8d3bed90f6bb Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 12 Dec 2024 11:23:53 +0000 Subject: [PATCH 032/175] Template update for nf-core/tools version 3.1.0 --- .github/CONTRIBUTING.md | 12 +- .github/workflows/awsfulltest.yml | 21 +- .github/workflows/branch.yml | 18 +- .github/workflows/ci.yml | 2 +- .github/workflows/download_pipeline.yml | 8 +- .github/workflows/fix-linting.yml | 4 +- .github/workflows/linting.yml | 10 +- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 2 +- .../workflows/template_version_comment.yml | 2 +- .gitpod.yml | 11 +- .nf-core.yml | 6 +- .vscode/settings.json | 3 + conf/base.config | 2 +- conf/modules.config | 1 + docs/usage.md | 32 +- modules.json | 8 +- modules/nf-core/fastqc/main.nf | 2 +- modules/nf-core/fastqc/meta.yml | 1 + nextflow.config | 77 ++++- nextflow_schema.json | 6 + ro-crate-metadata.json | 324 ++++++++++++++++++ .../utils_nfcore_funcscan_pipeline/main.nf | 7 +- .../nf-core/utils_nextflow_pipeline/main.nf | 2 + .../tests/main.workflow.nf.test | 10 +- .../nf-core/utils_nfcore_pipeline/main.nf | 89 ++--- .../tests/main.function.nf.test | 46 +-- .../tests/main.function.nf.test.snap | 30 -- .../utils_nfschema_plugin/tests/main.nf.test | 4 +- workflows/funcscan.nf | 2 +- 30 files changed, 526 insertions(+), 218 deletions(-) create mode 100644 .vscode/settings.json create mode 100644 ro-crate-metadata.json diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 8f39e21b..a5434a32 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -1,4 +1,4 @@ -# nf-core/funcscan: Contributing Guidelines +# `nf-core/funcscan`: Contributing Guidelines Hi there! Many thanks for taking an interest in improving nf-core/funcscan. @@ -55,9 +55,9 @@ These tests are run both with the latest available version of `Nextflow` and als :warning: Only in the unlikely and regretful event of a release happening with a bug. -- On your own fork, make a new branch `patch` based on `upstream/master`. +- On your own fork, make a new branch `patch` based on `upstream/main` or `upstream/master`. - Fix the bug, and bump version (X.Y.Z+1). -- A PR should be made on `master` from patch to directly this particular bug. +- Open a pull-request from `patch` to `main`/`master` with the changes. ## Getting help @@ -65,13 +65,13 @@ For further information/help, please consult the [nf-core/funcscan documentation ## Pipeline contribution conventions -To make the nf-core/funcscan code and processing logic more understandable for new contributors and to ensure quality, we semi-standardise the way the code and other contributions are written. +To make the `nf-core/funcscan` code and processing logic more understandable for new contributors and to ensure quality, we semi-standardise the way the code and other contributions are written. ### Adding a new step If you wish to contribute a new step, please use the following coding standards: -1. Define the corresponding input channel into your new process from the expected previous process channel +1. Define the corresponding input channel into your new process from the expected previous process channel. 2. Write the process block (see below). 3. Define the output channel if needed (see below). 4. Add any new parameters to `nextflow.config` with a default (see below). @@ -84,7 +84,7 @@ If you wish to contribute a new step, please use the following coding standards: ### Default values -Parameters should be initialised / defined with default values in `nextflow.config` under the `params` scope. +Parameters should be initialised / defined with default values within the `params` scope in `nextflow.config`. Once there, use `nf-core pipelines schema build` to add to `nextflow_schema.json`. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index cb53debf..47953c77 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -1,11 +1,12 @@ name: nf-core AWS full size tests -# This workflow is triggered on PRs opened against the master branch. +# This workflow is triggered on PRs opened against the main/master branch. # It can be additionally triggered manually with GitHub actions workflow dispatch button. # It runs the -profile 'test_full' on AWS batch on: pull_request: branches: + - main - master workflow_dispatch: pull_request_review: @@ -18,18 +19,30 @@ jobs: if: github.repository == 'nf-core/funcscan' && github.event.review.state == 'approved' && github.event.pull_request.base.ref == 'master' || github.event_name == 'workflow_dispatch' runs-on: ubuntu-latest steps: - - uses: octokit/request-action@v2.x + - name: Get PR reviews + uses: octokit/request-action@v2.x + if: github.event_name != 'workflow_dispatch' id: check_approvals + continue-on-error: true with: - route: GET /repos/${{ github.repository }}/pulls/${{ github.event.pull_request.number }}/reviews + route: GET /repos/${{ github.repository }}/pulls/${{ github.event.pull_request.number }}/reviews?per_page=100 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - - id: test_variables + + - name: Check for approvals + if: ${{ failure() && github.event_name != 'workflow_dispatch' }} + run: | + echo "No review approvals found. At least 2 approvals are required to run this action automatically." + exit 1 + + - name: Check for enough approvals (>=2) + id: test_variables if: github.event_name != 'workflow_dispatch' run: | JSON_RESPONSE='${{ steps.check_approvals.outputs.data }}' CURRENT_APPROVALS_COUNT=$(echo $JSON_RESPONSE | jq -c '[.[] | select(.state | contains("APPROVED")) ] | length') test $CURRENT_APPROVALS_COUNT -ge 2 || exit 1 # At least 2 approvals are required + - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 # TODO nf-core: You can customise AWS full pipeline tests as required diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 6e4495ad..4815e1eb 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -1,15 +1,17 @@ name: nf-core branch protection -# This workflow is triggered on PRs to master branch on the repository -# It fails when someone tries to make a PR against the nf-core `master` branch instead of `dev` +# This workflow is triggered on PRs to `main`/`master` branch on the repository +# It fails when someone tries to make a PR against the nf-core `main`/`master` branch instead of `dev` on: pull_request_target: - branches: [master] + branches: + - main + - master jobs: test: runs-on: ubuntu-latest steps: - # PRs to the nf-core repo master branch are only ok if coming from the nf-core repo `dev` or any `patch` branches + # PRs to the nf-core repo main/master branch are only ok if coming from the nf-core repo `dev` or any `patch` branches - name: Check PRs if: github.repository == 'nf-core/funcscan' run: | @@ -22,7 +24,7 @@ jobs: uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2 with: message: | - ## This PR is against the `master` branch :x: + ## This PR is against the `${{github.event.pull_request.base.ref}}` branch :x: * Do not close this PR * Click _Edit_ and change the `base` to `dev` @@ -32,9 +34,9 @@ jobs: Hi @${{ github.event.pull_request.user.login }}, - It looks like this pull-request is has been made against the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `master` branch. - The `master` branch on nf-core repositories should always contain code from the latest release. - Because of this, PRs to `master` are only allowed if they come from the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `dev` branch. + It looks like this pull-request is has been made against the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) ${{github.event.pull_request.base.ref}} branch. + The ${{github.event.pull_request.base.ref}} branch on nf-core repositories should always contain code from the latest release. + Because of this, PRs to ${{github.event.pull_request.base.ref}} are only allowed if they come from the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `dev` branch. You do not need to close this PR, you can change the target branch to `dev` by clicking the _"Edit"_ button at the top of this page. Note that even after this, the test will continue to show as failing until you push a new commit. diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e6930d68..72e51e1f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -45,7 +45,7 @@ jobs: profile: "singularity" steps: - name: Check out pipeline code - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 - name: Set up Nextflow uses: nf-core/setup-nextflow@v2 diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 713dc3e7..2576cc0c 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -2,7 +2,7 @@ name: Test successful pipeline download with 'nf-core pipelines download' # Run the workflow when: # - dispatched manually -# - when a PR is opened or reopened to master branch +# - when a PR is opened or reopened to main/master branch # - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev. on: workflow_dispatch: @@ -17,9 +17,11 @@ on: - edited - synchronize branches: + - main - master pull_request_target: branches: + - main - master env: @@ -35,7 +37,7 @@ jobs: - name: Disk space cleanup uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 + - uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 with: python-version: "3.12" architecture: "x64" @@ -69,7 +71,7 @@ jobs: --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ --compress "none" \ --container-system 'singularity' \ - --container-library "quay.io" -l "docker.io" -l "community.wave.seqera.io" \ + --container-library "quay.io" -l "docker.io" -l "community.wave.seqera.io/library/" \ --container-cache-utilisation 'amend' \ --download-configuration 'yes' diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index f0aa68f2..5a7d4983 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + - uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 with: token: ${{ secrets.nf_core_bot_auth_token }} @@ -32,7 +32,7 @@ jobs: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} # Install and run pre-commit - - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 + - uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 with: python-version: "3.12" diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index a502573c..dbd52d5a 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,10 +14,10 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + - uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 - name: Set up Python 3.12 - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 + uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 with: python-version: "3.12" @@ -31,12 +31,12 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 - name: Install Nextflow uses: nf-core/setup-nextflow@v2 - - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 + - uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 with: python-version: "3.12" architecture: "x64" @@ -74,7 +74,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@65462800fd760344b1a7b4382951275a0abb4808 # v4 + uses: actions/upload-artifact@b4b15b8c7c6ac21ea08fcf65892d2ee8f75cf882 # v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 42e519bf..0bed96d3 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@bf251b5aa9c2f7eeb574a96ee720e24f801b7c11 # v6 + uses: dawidd6/action-download-artifact@80620a5d27ce0ae443b965134db88467fc607b43 # v7 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index c6ba35df..450b1d5e 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -31,7 +31,7 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 + - uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 with: python-version: "3.10" - name: Install dependencies diff --git a/.github/workflows/template_version_comment.yml b/.github/workflows/template_version_comment.yml index e8aafe44..537529bc 100644 --- a/.github/workflows/template_version_comment.yml +++ b/.github/workflows/template_version_comment.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 with: ref: ${{ github.event.pull_request.head.sha }} diff --git a/.gitpod.yml b/.gitpod.yml index 46118637..83599f63 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -6,12 +6,5 @@ tasks: nextflow self-update vscode: - extensions: # based on nf-core.nf-core-extensionpack - #- esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - - nextflow.nextflow # Nextflow syntax highlighting - - oderwat.indent-rainbow # Highlight indentation level - - streetsidesoftware.code-spell-checker # Spelling checker for source code - - charliermarsh.ruff # Code linter Ruff + extensions: + - nf-core.nf-core-extensionpack # https://github.com/nf-core/vscode-extensionpack diff --git a/.nf-core.yml b/.nf-core.yml index 4267fd77..eb1f60b7 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,8 +1,6 @@ -bump_version: null lint: actions_ci: false -nf_core_version: 3.0.2 -org_path: null +nf_core_version: 3.1.0 repository_type: pipeline template: author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James @@ -13,6 +11,4 @@ template: name: funcscan org: nf-core outdir: . - skip_features: null version: 2.1.0dev -update: null diff --git a/.vscode/settings.json b/.vscode/settings.json new file mode 100644 index 00000000..a33b527c --- /dev/null +++ b/.vscode/settings.json @@ -0,0 +1,3 @@ +{ + "markdown.styles": ["public/vscode_markdown.css"] +} diff --git a/conf/base.config b/conf/base.config index 9c812893..d4119475 100644 --- a/conf/base.config +++ b/conf/base.config @@ -20,7 +20,7 @@ process { maxErrors = '-1' // Process-specific resource requirements - // NOTE - Please try and re-use the labels below as much as possible. + // NOTE - Please try and reuse the labels below as much as possible. // These labels are used and recognised by default in DSL2 files hosted on nf-core/modules. // If possible, it would be nice to keep the same label naming convention when // adding in your local modules too. diff --git a/conf/modules.config b/conf/modules.config index d266a387..d203d2b6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -21,6 +21,7 @@ process { withName: FASTQC { ext.args = '--quiet' } + withName: 'MULTIQC' { ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ diff --git a/docs/usage.md b/docs/usage.md index 0964dc6a..fe73ac87 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -75,9 +75,8 @@ If you wish to repeatedly use the same parameters for multiple runs, rather than Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. -:::warning -Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). -::: +> [!WARNING] +> Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). The above pipeline run specified with a params file in yaml format: @@ -106,23 +105,21 @@ nextflow pull nf-core/funcscan ### Reproducibility -It is a good idea to specify a pipeline version when running the pipeline on your data. This ensures that a specific version of the pipeline code and software are used when you run your pipeline. If you keep using the same tag, you'll be running the same version of the pipeline, even if there have been changes to the code since. +It is a good idea to specify the pipeline version when running the pipeline on your data. This ensures that a specific version of the pipeline code and software are used when you run your pipeline. If you keep using the same tag, you'll be running the same version of the pipeline, even if there have been changes to the code since. First, go to the [nf-core/funcscan releases page](https://github.com/nf-core/funcscan/releases) and find the latest pipeline version - numeric only (eg. `1.3.1`). Then specify this when running the pipeline with `-r` (one hyphen) - eg. `-r 1.3.1`. Of course, you can switch to another version by changing the number after the `-r` flag. This version number will be logged in reports when you run the pipeline, so that you'll know what you used when you look back in the future. For example, at the bottom of the MultiQC reports. -To further assist in reproducbility, you can use share and re-use [parameter files](#running-the-pipeline) to repeat pipeline runs with the same settings without having to write out a command with every single parameter. +To further assist in reproducibility, you can use share and reuse [parameter files](#running-the-pipeline) to repeat pipeline runs with the same settings without having to write out a command with every single parameter. -:::tip -If you wish to share such profile (such as upload as supplementary material for academic publications), make sure to NOT include cluster specific paths to files, nor institutional specific profiles. -::: +> [!TIP] +> If you wish to share such profile (such as upload as supplementary material for academic publications), make sure to NOT include cluster specific paths to files, nor institutional specific profiles. ## Core Nextflow arguments -:::note -These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). -::: +> [!NOTE] +> These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen) ### `-profile` @@ -130,16 +127,15 @@ Use this parameter to choose a configuration profile. Profiles can give configur Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Apptainer, Conda) - see below. -:::info -We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. -::: +> [!IMPORTANT] +> We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. -The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to see if your system is available in these configs please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). +The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to check if your system is suported, please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). Note that multiple profiles can be loaded, for example: `-profile test,docker` - the order of arguments is important! They are loaded in sequence, so later profiles can overwrite earlier profiles. -If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended, since it can lead to different results on different machines dependent on the computer enviroment. +If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended, since it can lead to different results on different machines dependent on the computer environment. - `test` - A profile with a complete configuration for automated testing @@ -175,13 +171,13 @@ Specify the path to a specific config file (this is a core Nextflow command). Se ### Resource requests -Whilst the default requirements set within the pipeline will hopefully work for most people and with most input data, you may find that you want to customise the compute resources that the pipeline requests. Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with any of the error codes specified [here](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L18) it will automatically be resubmitted with higher requests (2 x original, then 3 x original). If it still fails after the third attempt then the pipeline execution is stopped. +Whilst the default requirements set within the pipeline will hopefully work for most people and with most input data, you may find that you want to customise the compute resources that the pipeline requests. Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the pipeline steps, if the job exits with any of the error codes specified [here](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L18) it will automatically be resubmitted with higher resources request (2 x original, then 3 x original). If it still fails after the third attempt then the pipeline execution is stopped. To change the resource requests, please see the [max resources](https://nf-co.re/docs/usage/configuration#max-resources) and [tuning workflow resources](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources) section of the nf-core website. ### Custom Containers -In some cases you may wish to change which container or conda environment a step of the pipeline uses for a particular tool. By default nf-core pipelines use containers and software from the [biocontainers](https://biocontainers.pro/) or [bioconda](https://bioconda.github.io/) projects. However in some cases the pipeline specified version maybe out of date. +In some cases, you may wish to change the container or conda environment used by a pipeline steps for a particular tool. By default, nf-core pipelines use containers and software from the [biocontainers](https://biocontainers.pro/) or [bioconda](https://bioconda.github.io/) projects. However, in some cases the pipeline specified version maybe out of date. To use a different container from the default container or conda environment specified in a pipeline, please see the [updating tool versions](https://nf-co.re/docs/usage/configuration#updating-tool-versions) section of the nf-core website. diff --git a/modules.json b/modules.json index cfc0ad65..46bda8fd 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "fastqc": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "dc94b6ee04a05ddb9f7ae050712ff30a13149164", "installed_by": ["modules"] }, "multiqc": { @@ -21,17 +21,17 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "3aa0aec1d52d492fe241919f0c6100ebf0074082", + "git_sha": "c2b22d85f30a706a3073387f30380704fcae013b", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "1b6b9a3338d011367137808b49b923515080e3ba", + "git_sha": "51ae5406a030d4da1e49e4dab49756844fdd6c7a", "installed_by": ["subworkflows"] }, "utils_nfschema_plugin": { "branch": "master", - "git_sha": "bbd5a41f4535a8defafe6080e00ea74c45f4f96c", + "git_sha": "2fd2cd6d0e7b273747f32e465fdc6bcc3ae0814e", "installed_by": ["subworkflows"] } } diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index d8989f48..752c3a10 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -24,7 +24,7 @@ process FASTQC { // Make list of old name and new name pairs to use for renaming in the bash while loop def old_new_pairs = reads instanceof Path || reads.size() == 1 ? [[ reads, "${prefix}.${reads.extension}" ]] : reads.withIndex().collect { entry, index -> [ entry, "${prefix}_${index + 1}.${entry.extension}" ] } def rename_to = old_new_pairs*.join(' ').join(' ') - def renamed_files = old_new_pairs.collect{ old_name, new_name -> new_name }.join(' ') + def renamed_files = old_new_pairs.collect{ _old_name, new_name -> new_name }.join(' ') // The total amount of allocated RAM by FastQC is equal to the number of threads defined (--threads) time the amount of RAM defined (--memory) // https://github.com/s-andrews/FastQC/blob/1faeea0412093224d7f6a07f777fad60a5650795/fastqc#L211-L222 diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml index 4827da7a..2b2e62b8 100644 --- a/modules/nf-core/fastqc/meta.yml +++ b/modules/nf-core/fastqc/meta.yml @@ -11,6 +11,7 @@ tools: FastQC gives general quality metrics about your reads. It provides information about the quality score distribution across your reads, the per base sequence content (%A/C/G/T). + You get information about adapter contamination and other overrepresented sequences. homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ diff --git a/nextflow.config b/nextflow.config index c9f36266..0691259a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -38,8 +38,7 @@ params { show_hidden = false version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' - - // Config options + trace_report_suffix = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss')// Config options config_profile_name = null config_profile_description = null @@ -153,6 +152,13 @@ profiles { executor.name = 'local' executor.cpus = 4 executor.memory = 8.GB + process { + resourceLimits = [ + memory: 8.GB, + cpus : 4, + time : 1.h + ] + } } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } @@ -201,30 +207,73 @@ set -C # No clobber - prevent output redirection from overwriting files. // Disable process selector warnings by default. Use debug profile to enable warnings. nextflow.enable.configProcessNamesValidation = false -def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') timeline { enabled = true - file = "${params.outdir}/pipeline_info/execution_timeline_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/execution_timeline_${params.trace_report_suffix}.html" } report { enabled = true - file = "${params.outdir}/pipeline_info/execution_report_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/execution_report_${params.trace_report_suffix}.html" } trace { enabled = true - file = "${params.outdir}/pipeline_info/execution_trace_${trace_timestamp}.txt" + file = "${params.outdir}/pipeline_info/execution_trace_${params.trace_report_suffix}.txt" } dag { enabled = true - file = "${params.outdir}/pipeline_info/pipeline_dag_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/pipeline_dag_${params.trace_report_suffix}.html" } manifest { name = 'nf-core/funcscan' - author = """Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates""" + author = """Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates""" // The author field is deprecated from Nextflow version 24.10.0, use contributors instead + contributors = [ + // TODO nf-core: Update the field with the details of the contributors to your pipeline. New with Nextflow version 24.10.0 + [ + name: 'Jasmin Frangenberg', + affiliation: '', + email: '', + github: '', + contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '' + ], + [ + name: ' Anan Ibrahim', + affiliation: '', + email: '', + github: '', + contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '' + ], + [ + name: ' Louisa Perelo', + affiliation: '', + email: '', + github: '', + contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '' + ], + [ + name: ' Moritz E. Beber', + affiliation: '', + email: '', + github: '', + contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '' + ], + [ + name: ' James A. Fellows Yates', + affiliation: '', + email: '', + github: '', + contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '' + ], + ] homePage = 'https://github.com/nf-core/funcscan' description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' + defaultBranch = 'master' nextflowVersion = '!>=24.04.2' version = '2.1.0dev' doi = '' @@ -237,9 +286,10 @@ plugins { validation { defaultIgnoreParams = ["genomes"] + monochromeLogs = params.monochrome_logs help { enabled = true - command = "nextflow run $manifest.name -profile --input samplesheet.csv --outdir " + command = "nextflow run nf-core/funcscan -profile --input samplesheet.csv --outdir " fullParameter = "help_full" showHiddenParameter = "show_hidden" beforeText = """ @@ -249,15 +299,15 @@ validation { \033[0;34m |\\ | |__ __ / ` / \\ |__) |__ \033[0;33m} {\033[0m \033[0;34m | \\| | \\__, \\__/ | \\ |___ \033[0;32m\\`-._,-`-,\033[0m \033[0;32m`._,._,\'\033[0m -\033[0;35m ${manifest.name} ${manifest.version}\033[0m +\033[0;35m nf-core/funcscan ${manifest.version}\033[0m -\033[2m----------------------------------------------------\033[0m- """ - afterText = """${manifest.doi ? "* The pipeline\n" : ""}${manifest.doi.tokenize(",").collect { " https://doi.org/${it.trim().replace('https://doi.org/','')}"}.join("\n")}${manifest.doi ? "\n" : ""} + afterText = """${manifest.doi ? "\n* The pipeline\n" : ""}${manifest.doi.tokenize(",").collect { " https://doi.org/${it.trim().replace('https://doi.org/','')}"}.join("\n")}${manifest.doi ? "\n" : ""} * The nf-core framework https://doi.org/10.1038/s41587-020-0439-x * Software dependencies - https://github.com/${manifest.name}/blob/master/CITATIONS.md + https://github.com/nf-core/funcscan/blob/master/CITATIONS.md """ } summary { @@ -265,6 +315,3 @@ validation { afterText = validation.help.afterText } } - -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' diff --git a/nextflow_schema.json b/nextflow_schema.json index e536a9d2..60a71c78 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -218,6 +218,12 @@ "description": "Base URL or local path to location of pipeline test dataset files", "default": "https://raw.githubusercontent.com/nf-core/test-datasets/", "hidden": true + }, + "trace_report_suffix": { + "type": "string", + "fa_icon": "far calendar", + "description": "Suffix to add to the trace report filename. Default is the date and time in the format yyyy-MM-dd_HH-mm-ss.", + "hidden": true } } } diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json new file mode 100644 index 00000000..585014ae --- /dev/null +++ b/ro-crate-metadata.json @@ -0,0 +1,324 @@ +{ + "@context": [ + "https://w3id.org/ro/crate/1.1/context", + { + "GithubService": "https://w3id.org/ro/terms/test#GithubService", + "JenkinsService": "https://w3id.org/ro/terms/test#JenkinsService", + "PlanemoEngine": "https://w3id.org/ro/terms/test#PlanemoEngine", + "TestDefinition": "https://w3id.org/ro/terms/test#TestDefinition", + "TestInstance": "https://w3id.org/ro/terms/test#TestInstance", + "TestService": "https://w3id.org/ro/terms/test#TestService", + "TestSuite": "https://w3id.org/ro/terms/test#TestSuite", + "TravisService": "https://w3id.org/ro/terms/test#TravisService", + "definition": "https://w3id.org/ro/terms/test#definition", + "engineVersion": "https://w3id.org/ro/terms/test#engineVersion", + "instance": "https://w3id.org/ro/terms/test#instance", + "resource": "https://w3id.org/ro/terms/test#resource", + "runsOn": "https://w3id.org/ro/terms/test#runsOn" + } + ], + "@graph": [ + { + "@id": "./", + "@type": "Dataset", + "creativeWorkStatus": "InProgress", + "datePublished": "2024-12-12T11:23:38+00:00", + "description": "

\n \n \n \"nf-core/funcscan\"\n \n

\n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n\n\n1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", + "hasPart": [ + { + "@id": "main.nf" + }, + { + "@id": "assets/" + }, + { + "@id": "conf/" + }, + { + "@id": "docs/" + }, + { + "@id": "docs/images/" + }, + { + "@id": "modules/" + }, + { + "@id": "modules/nf-core/" + }, + { + "@id": "workflows/" + }, + { + "@id": "subworkflows/" + }, + { + "@id": "nextflow.config" + }, + { + "@id": "README.md" + }, + { + "@id": "nextflow_schema.json" + }, + { + "@id": "CHANGELOG.md" + }, + { + "@id": "LICENSE" + }, + { + "@id": "CODE_OF_CONDUCT.md" + }, + { + "@id": "CITATIONS.md" + }, + { + "@id": "modules.json" + }, + { + "@id": "docs/usage.md" + }, + { + "@id": "docs/output.md" + }, + { + "@id": ".nf-core.yml" + }, + { + "@id": ".pre-commit-config.yaml" + }, + { + "@id": ".prettierignore" + } + ], + "isBasedOn": "https://github.com/nf-core/funcscan", + "license": "MIT", + "mainEntity": { + "@id": "main.nf" + }, + "mentions": [ + { + "@id": "#81e54547-4c56-4a55-8ebc-88d7333cd8f9" + } + ], + "name": "nf-core/funcscan" + }, + { + "@id": "ro-crate-metadata.json", + "@type": "CreativeWork", + "about": { + "@id": "./" + }, + "conformsTo": [ + { + "@id": "https://w3id.org/ro/crate/1.1" + }, + { + "@id": "https://w3id.org/workflowhub/workflow-ro-crate/1.0" + } + ] + }, + { + "@id": "main.nf", + "@type": ["File", "SoftwareSourceCode", "ComputationalWorkflow"], + "creator": [ + { + "@id": "#jfy133@gmail.com" + } + ], + "dateCreated": "", + "dateModified": "2024-12-12T11:23:38Z", + "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", + "keywords": [ + "nf-core", + "nextflow", + "amp", + "amr", + "antibiotic-resistance", + "antimicrobial-peptides", + "antimicrobial-resistance-genes", + "arg", + "assembly", + "bgc", + "biosynthetic-gene-clusters", + "contigs", + "function", + "metagenomics", + "natural-products", + "screening", + "secondary-metabolites" + ], + "license": ["MIT"], + "name": ["nf-core/funcscan"], + "programmingLanguage": { + "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow" + }, + "sdPublisher": { + "@id": "https://nf-co.re/" + }, + "url": ["https://github.com/nf-core/funcscan", "https://nf-co.re/funcscan/dev/"], + "version": ["2.1.0dev"] + }, + { + "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow", + "@type": "ComputerLanguage", + "identifier": { + "@id": "https://www.nextflow.io/" + }, + "name": "Nextflow", + "url": { + "@id": "https://www.nextflow.io/" + }, + "version": "!>=24.04.2" + }, + { + "@id": "#81e54547-4c56-4a55-8ebc-88d7333cd8f9", + "@type": "TestSuite", + "instance": [ + { + "@id": "#9b92794c-5ba0-4816-8b18-0346b8e4fefd" + } + ], + "mainEntity": { + "@id": "main.nf" + }, + "name": "Test suite for nf-core/funcscan" + }, + { + "@id": "#9b92794c-5ba0-4816-8b18-0346b8e4fefd", + "@type": "TestInstance", + "name": "GitHub Actions workflow for testing nf-core/funcscan", + "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", + "runsOn": { + "@id": "https://w3id.org/ro/terms/test#GithubService" + }, + "url": "https://api.github.com" + }, + { + "@id": "https://w3id.org/ro/terms/test#GithubService", + "@type": "TestService", + "name": "Github Actions", + "url": { + "@id": "https://github.com" + } + }, + { + "@id": "assets/", + "@type": "Dataset", + "description": "Additional files" + }, + { + "@id": "conf/", + "@type": "Dataset", + "description": "Configuration files" + }, + { + "@id": "docs/", + "@type": "Dataset", + "description": "Markdown files for documenting the pipeline" + }, + { + "@id": "docs/images/", + "@type": "Dataset", + "description": "Images for the documentation files" + }, + { + "@id": "modules/", + "@type": "Dataset", + "description": "Modules used by the pipeline" + }, + { + "@id": "modules/nf-core/", + "@type": "Dataset", + "description": "nf-core modules" + }, + { + "@id": "workflows/", + "@type": "Dataset", + "description": "Main pipeline workflows to be executed in main.nf" + }, + { + "@id": "subworkflows/", + "@type": "Dataset", + "description": "Smaller subworkflows" + }, + { + "@id": "nextflow.config", + "@type": "File", + "description": "Main Nextflow configuration file" + }, + { + "@id": "README.md", + "@type": "File", + "description": "Basic pipeline usage information" + }, + { + "@id": "nextflow_schema.json", + "@type": "File", + "description": "JSON schema for pipeline parameter specification" + }, + { + "@id": "CHANGELOG.md", + "@type": "File", + "description": "Information on changes made to the pipeline" + }, + { + "@id": "LICENSE", + "@type": "File", + "description": "The license - should be MIT" + }, + { + "@id": "CODE_OF_CONDUCT.md", + "@type": "File", + "description": "The nf-core code of conduct" + }, + { + "@id": "CITATIONS.md", + "@type": "File", + "description": "Citations needed when using the pipeline" + }, + { + "@id": "modules.json", + "@type": "File", + "description": "Version information for modules from nf-core/modules" + }, + { + "@id": "docs/usage.md", + "@type": "File", + "description": "Usage documentation" + }, + { + "@id": "docs/output.md", + "@type": "File", + "description": "Output documentation" + }, + { + "@id": ".nf-core.yml", + "@type": "File", + "description": "nf-core configuration file, configuring template features and linting rules" + }, + { + "@id": ".pre-commit-config.yaml", + "@type": "File", + "description": "Configuration file for pre-commit hooks" + }, + { + "@id": ".prettierignore", + "@type": "File", + "description": "Ignore file for prettier" + }, + { + "@id": "https://nf-co.re/", + "@type": "Organization", + "name": "nf-core", + "url": "https://nf-co.re/" + }, + { + "@id": "#jfy133@gmail.com", + "@type": "Person", + "email": "jfy133@gmail.com", + "name": "James Fellows Yates" + } + ] +} diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 7264f1d4..5693c827 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -116,7 +116,8 @@ workflow PIPELINE_COMPLETION { main: summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") - + def multiqc_reports = multiqc_report.toList() + // // Completion email and summary // @@ -129,7 +130,7 @@ workflow PIPELINE_COMPLETION { plaintext_email, outdir, monochrome_logs, - multiqc_report.toList() + multiqc_reports.getVal(), ) } @@ -225,7 +226,7 @@ def toolBibliographyText() { } def methodsDescriptionText(mqc_methods_yaml) { - // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file + // Convert to a named map so can be used as with familiar NXF ${workflow} variable syntax in the MultiQC YML file def meta = [:] meta.workflow = workflow.toMap() meta["manifest_map"] = workflow.manifest.toMap() diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf index 0fcbf7b3..d6e593e8 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -92,10 +92,12 @@ def checkCondaChannels() { channels = config.channels } catch (NullPointerException e) { + log.debug(e) log.warn("Could not verify conda channel configuration.") return null } catch (IOException e) { + log.debug(e) log.warn("Could not verify conda channel configuration.") return null } diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test index ca964ce8..02dbf094 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test @@ -52,10 +52,12 @@ nextflow_workflow { } then { - assertAll( - { assert workflow.success }, - { assert workflow.stdout.contains("nextflow_workflow v9.9.9") } - ) + expect { + with(workflow) { + assert success + assert "nextflow_workflow v9.9.9" in stdout + } + } } } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index 5cb7bafe..bfd25876 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -56,21 +56,6 @@ def checkProfileProvided(nextflow_cli_args) { } } -// -// Citation string for pipeline -// -def workflowCitation() { - def temp_doi_ref = "" - def manifest_doi = workflow.manifest.doi.tokenize(",") - // Handling multiple DOIs - // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers - // Removing ` ` since the manifest.doi is a string and not a proper list - manifest_doi.each { doi_ref -> - temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" - } - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" -} - // // Generate workflow version string // @@ -150,33 +135,6 @@ def paramsSummaryMultiqc(summary_params) { return yaml_file_text } -// -// nf-core logo -// -def nfCoreLogo(monochrome_logs=true) { - def colors = logColours(monochrome_logs) as Map - String.format( - """\n - ${dashedLine(monochrome_logs)} - ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} - ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} - ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} - ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} - ${colors.green}`._,._,\'${colors.reset} - ${colors.purple} ${workflow.manifest.name} ${getWorkflowVersion()}${colors.reset} - ${dashedLine(monochrome_logs)} - """.stripIndent() - ) -} - -// -// Return dashed line -// -def dashedLine(monochrome_logs=true) { - def colors = logColours(monochrome_logs) as Map - return "-${colors.dim}----------------------------------------------------${colors.reset}-" -} - // // ANSII colours used for terminal logging // @@ -245,28 +203,24 @@ def logColours(monochrome_logs=true) { return colorcodes } -// -// Attach the multiqc report to email -// -def attachMultiqcReport(multiqc_report) { - def mqc_report = null - try { - if (workflow.success) { - mqc_report = multiqc_report.getVal() - if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { - if (mqc_report.size() > 1) { - log.warn("[${workflow.manifest.name}] Found multiple reports from process 'MULTIQC', will use only one") - } - mqc_report = mqc_report[0] - } +// Return a single report from an object that may be a Path or List +// +def getSingleReport(multiqc_reports) { + if (multiqc_reports instanceof Path) { + return multiqc_reports + } else if (multiqc_reports instanceof List) { + if (multiqc_reports.size() == 0) { + log.warn("[${workflow.manifest.name}] No reports found from process 'MULTIQC'") + return null + } else if (multiqc_reports.size() == 1) { + return multiqc_reports.first() + } else { + log.warn("[${workflow.manifest.name}] Found multiple reports from process 'MULTIQC', will use only one") + return multiqc_reports.first() } + } else { + return null } - catch (Exception all) { - if (multiqc_report) { - log.warn("[${workflow.manifest.name}] Could not attach MultiQC report to summary email") - } - } - return mqc_report } // @@ -320,7 +274,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi email_fields['summary'] = summary << misc_fields // On success try attach the multiqc report - def mqc_report = attachMultiqcReport(multiqc_report) + def mqc_report = getSingleReport(multiqc_report) // Check if we are only sending emails on failure def email_address = email @@ -340,7 +294,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi def email_html = html_template.toString() // Render the sendmail template - def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit + def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as MemoryUnit def smail_fields = [email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes()] def sf = new File("${workflow.projectDir}/assets/sendmail_template.txt") def sendmail_template = engine.createTemplate(sf).make(smail_fields) @@ -351,14 +305,17 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi if (email_address) { try { if (plaintext_email) { -new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') } + new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') + } // Try to send HTML e-mail using sendmail def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") sendmail_tf.withWriter { w -> w << sendmail_html } ['sendmail', '-t'].execute() << sendmail_html log.info("-${colors.purple}[${workflow.manifest.name}]${colors.green} Sent summary e-mail to ${email_address} (sendmail)-") } - catch (Exception all) { + catch (Exception msg) { + log.debug(msg.toString()) + log.debug("Trying with mail instead of sendmail") // Catch failures and try with plaintext def mail_cmd = ['mail', '-s', subject, '--content-type=text/html', email_address] mail_cmd.execute() << email_html diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test index 1dc317f8..f117040c 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test @@ -41,26 +41,14 @@ nextflow_function { } } - test("Test Function workflowCitation") { - - function "workflowCitation" - - then { - assertAll( - { assert function.success }, - { assert snapshot(function.result).match() } - ) - } - } - - test("Test Function nfCoreLogo") { + test("Test Function without logColours") { - function "nfCoreLogo" + function "logColours" when { function { """ - input[0] = false + input[0] = true """ } } @@ -73,9 +61,8 @@ nextflow_function { } } - test("Test Function dashedLine") { - - function "dashedLine" + test("Test Function with logColours") { + function "logColours" when { function { @@ -93,14 +80,13 @@ nextflow_function { } } - test("Test Function without logColours") { - - function "logColours" + test("Test Function getSingleReport with a single file") { + function "getSingleReport" when { function { """ - input[0] = true + input[0] = file(params.modules_testdata_base_path + '/generic/tsv/test.tsv', checkIfExists: true) """ } } @@ -108,18 +94,22 @@ nextflow_function { then { assertAll( { assert function.success }, - { assert snapshot(function.result).match() } + { assert function.result.contains("test.tsv") } ) } } - test("Test Function with logColours") { - function "logColours" + test("Test Function getSingleReport with multiple files") { + function "getSingleReport" when { function { """ - input[0] = false + input[0] = [ + file(params.modules_testdata_base_path + '/generic/tsv/test.tsv', checkIfExists: true), + file(params.modules_testdata_base_path + '/generic/tsv/network.tsv', checkIfExists: true), + file(params.modules_testdata_base_path + '/generic/tsv/expression.tsv', checkIfExists: true) + ] """ } } @@ -127,7 +117,9 @@ nextflow_function { then { assertAll( { assert function.success }, - { assert snapshot(function.result).match() } + { assert function.result.contains("test.tsv") }, + { assert !function.result.contains("network.tsv") }, + { assert !function.result.contains("expression.tsv") } ) } } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap index 1037232c..02c67014 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -17,26 +17,6 @@ }, "timestamp": "2024-02-28T12:02:59.729647" }, - "Test Function nfCoreLogo": { - "content": [ - "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:10.562934" - }, - "Test Function workflowCitation": { - "content": [ - "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:07.019761" - }, "Test Function without logColours": { "content": [ { @@ -95,16 +75,6 @@ }, "timestamp": "2024-02-28T12:03:17.969323" }, - "Test Function dashedLine": { - "content": [ - "-\u001b[2m----------------------------------------------------\u001b[0m-" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-28T12:03:14.366181" - }, "Test Function with logColours": { "content": [ { diff --git a/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test index 842dc432..8fb30164 100644 --- a/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test +++ b/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test @@ -42,7 +42,7 @@ nextflow_workflow { params { test_data = '' - outdir = 1 + outdir = null } workflow { @@ -94,7 +94,7 @@ nextflow_workflow { params { test_data = '' - outdir = 1 + outdir = null } workflow { diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 8a25159c..fafc69bf 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -39,7 +39,7 @@ workflow FUNCSCAN { softwareVersionsToYAML(ch_versions) .collectFile( storeDir: "${params.outdir}/pipeline_info", - name: 'nf_core_' + 'pipeline_software_' + 'mqc_' + 'versions.yml', + name: 'nf_core_' + 'funcscan_software_' + 'mqc_' + 'versions.yml', sort: true, newLine: true ).set { ch_collated_versions } From 35e71786466b19a18b0e1e0379840a10b14a018d Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 12 Dec 2024 13:55:57 +0100 Subject: [PATCH 033/175] update ampcombi2 2.0.1 --- modules.json | 6 +- .../nf-core/ampcombi2/cluster/environment.yml | 2 +- modules/nf-core/ampcombi2/cluster/main.nf | 4 +- .../ampcombi2/cluster/tests/main.nf.test | 65 --------- .../ampcombi2/cluster/tests/main.nf.test.snap | 18 +-- .../nf-core/ampcombi2/cluster/tests/tags.yml | 2 - .../ampcombi2/complete/environment.yml | 2 +- modules/nf-core/ampcombi2/complete/main.nf | 4 +- .../ampcombi2/complete/tests/main.nf.test | 56 -------- .../complete/tests/main.nf.test.snap | 24 ++-- .../nf-core/ampcombi2/complete/tests/tags.yml | 2 - .../ampcombi2/parsetables/environment.yml | 2 +- modules/nf-core/ampcombi2/parsetables/main.nf | 80 ++++++----- .../nf-core/ampcombi2/parsetables/meta.yml | 59 ++++---- .../ampcombi2/parsetables/tests/main.nf.test | 28 ++-- .../parsetables/tests/main.nf.test.snap | 127 ++++++++++++------ .../parsetables/tests/nextflow.config | 3 +- .../ampcombi2/parsetables/tests/tags.yml | 2 - 18 files changed, 216 insertions(+), 270 deletions(-) delete mode 100644 modules/nf-core/ampcombi2/cluster/tests/main.nf.test delete mode 100644 modules/nf-core/ampcombi2/cluster/tests/tags.yml delete mode 100644 modules/nf-core/ampcombi2/complete/tests/main.nf.test delete mode 100644 modules/nf-core/ampcombi2/complete/tests/tags.yml delete mode 100644 modules/nf-core/ampcombi2/parsetables/tests/tags.yml diff --git a/modules.json b/modules.json index ec386d66..3dd4848b 100644 --- a/modules.json +++ b/modules.json @@ -12,17 +12,17 @@ }, "ampcombi2/cluster": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", "installed_by": ["modules"] }, "ampcombi2/complete": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", "installed_by": ["modules"] }, "ampcombi2/parsetables": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", "installed_by": ["modules"] }, "ampir": { diff --git a/modules/nf-core/ampcombi2/cluster/environment.yml b/modules/nf-core/ampcombi2/cluster/environment.yml index 420c955b..f9c25b04 100644 --- a/modules/nf-core/ampcombi2/cluster/environment.yml +++ b/modules/nf-core/ampcombi2/cluster/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=0.2.2" + - "bioconda::ampcombi=2.0.1" diff --git a/modules/nf-core/ampcombi2/cluster/main.nf b/modules/nf-core/ampcombi2/cluster/main.nf index 90495dba..98a19a96 100644 --- a/modules/nf-core/ampcombi2/cluster/main.nf +++ b/modules/nf-core/ampcombi2/cluster/main.nf @@ -4,8 +4,8 @@ process AMPCOMBI2_CLUSTER { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': - 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ampcombi:2.0.1--pyhdfd78af_0': + 'biocontainers/ampcombi:2.0.1--pyhdfd78af_0' }" input: path(summary_file) diff --git a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test deleted file mode 100644 index 49bee6cf..00000000 --- a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test +++ /dev/null @@ -1,65 +0,0 @@ -nextflow_process { - - name "Test Process AMPCOMBI2_CLUSTER" - script "../main.nf" - process "AMPCOMBI2_CLUSTER" - - tag "modules" - tag "modules_nfcore" - tag "ampcombi2" - tag "ampcombi2/cluster" - tag "ampcombi2/complete" - - setup { - run("AMPCOMBI2_COMPLETE") { - script "../../../ampcombi2/complete/main.nf" - process { - """ - input[0] = - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) - ] - """ - } - } - } - - test("ampcombi2_cluster - metagenome") { - when { - process { - """ - input[0] = AMPCOMBI2_COMPLETE.out.tsv - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot( - file(process.out.cluster_tsv[0]).readLines()[0].contains("Linear/Cyclic/Branched"), - file(process.out.rep_cluster_tsv[0]).readLines()[0].contains("total_cluster_members"), - process.out.versions).match() } - ) - } - } - - test("ampcombi2_cluster - metagenome - stub") { - options "-stub" - when { - process { - """ - input[0] = AMPCOMBI2_COMPLETE.out.tsv - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } -} diff --git a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap index f4123c76..fd79a83b 100644 --- a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap +++ b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap @@ -4,14 +4,14 @@ true, true, [ - "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + "versions.yml:md5,b629089d44775078dce5e664a455422b" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-24T12:11:40.928513749" + "timestamp": "2024-12-03T07:57:01.869983435" }, "ampcombi2_cluster - metagenome - stub": { "content": [ @@ -26,7 +26,7 @@ "Ampcombi_cluster.log:md5,d41d8cd98f00b204e9800998ecf8427e" ], "3": [ - "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + "versions.yml:md5,b629089d44775078dce5e664a455422b" ], "cluster_tsv": [ "Ampcombi_summary_cluster.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" @@ -38,14 +38,14 @@ "Ampcombi_summary_cluster_representative_seq.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ], "versions": [ - "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + "versions.yml:md5,b629089d44775078dce5e664a455422b" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-24T12:12:08.780718892" + "timestamp": "2024-12-03T07:57:23.939137628" } } \ No newline at end of file diff --git a/modules/nf-core/ampcombi2/cluster/tests/tags.yml b/modules/nf-core/ampcombi2/cluster/tests/tags.yml deleted file mode 100644 index 783f4d52..00000000 --- a/modules/nf-core/ampcombi2/cluster/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -ampcombi2/cluster: - - "modules/nf-core/ampcombi2/cluster/**" diff --git a/modules/nf-core/ampcombi2/complete/environment.yml b/modules/nf-core/ampcombi2/complete/environment.yml index 420c955b..f9c25b04 100644 --- a/modules/nf-core/ampcombi2/complete/environment.yml +++ b/modules/nf-core/ampcombi2/complete/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=0.2.2" + - "bioconda::ampcombi=2.0.1" diff --git a/modules/nf-core/ampcombi2/complete/main.nf b/modules/nf-core/ampcombi2/complete/main.nf index 0e4d5d53..98f62347 100644 --- a/modules/nf-core/ampcombi2/complete/main.nf +++ b/modules/nf-core/ampcombi2/complete/main.nf @@ -4,8 +4,8 @@ process AMPCOMBI2_COMPLETE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': - 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ampcombi:2.0.1--pyhdfd78af_0': + 'biocontainers/ampcombi:2.0.1--pyhdfd78af_0' }" input: path(summaries) diff --git a/modules/nf-core/ampcombi2/complete/tests/main.nf.test b/modules/nf-core/ampcombi2/complete/tests/main.nf.test deleted file mode 100644 index 176d975f..00000000 --- a/modules/nf-core/ampcombi2/complete/tests/main.nf.test +++ /dev/null @@ -1,56 +0,0 @@ -nextflow_process { - - name "Test Process AMPCOMBI2_COMPLETE" - script "../main.nf" - process "AMPCOMBI2_COMPLETE" - - tag "modules" - tag "modules_nfcore" - tag "ampcombi2" - tag "ampcombi2/complete" - - test("ampcombi2_complete - contigs") { - when { - process { - """ - input[0] = - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) - ] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot( - file(process.out.tsv[0]).readLines()[0].contains("ampir"), - process.out.versions).match() } - ) - } - } - - test("ampcombi2_complete - contigs - stub") { - options "-stub" - when { - process { - """ - input[0] = - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) - ] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } -} diff --git a/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap index cd8fa18f..87435e5b 100644 --- a/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap +++ b/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap @@ -6,39 +6,39 @@ "Ampcombi_summary.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ], "1": [ - + ], "2": [ - "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + "versions.yml:md5,bfba0046e0cfa7b0b6d79663823f94c0" ], "log": [ - + ], "tsv": [ "Ampcombi_summary.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ], "versions": [ - "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + "versions.yml:md5,bfba0046e0cfa7b0b6d79663823f94c0" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-29T11:55:16.030399422" + "timestamp": "2024-12-03T07:57:53.385349848" }, "ampcombi2_complete - contigs": { "content": [ true, [ - "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + "versions.yml:md5,bfba0046e0cfa7b0b6d79663823f94c0" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-29T11:54:54.334224301" + "timestamp": "2024-12-03T07:57:40.263912946" } -} \ No newline at end of file +} diff --git a/modules/nf-core/ampcombi2/complete/tests/tags.yml b/modules/nf-core/ampcombi2/complete/tests/tags.yml deleted file mode 100644 index f8ac5fee..00000000 --- a/modules/nf-core/ampcombi2/complete/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -ampcombi2/complete: - - "modules/nf-core/ampcombi2/complete/**" diff --git a/modules/nf-core/ampcombi2/parsetables/environment.yml b/modules/nf-core/ampcombi2/parsetables/environment.yml index 420c955b..f9c25b04 100644 --- a/modules/nf-core/ampcombi2/parsetables/environment.yml +++ b/modules/nf-core/ampcombi2/parsetables/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=0.2.2" + - "bioconda::ampcombi=2.0.1" diff --git a/modules/nf-core/ampcombi2/parsetables/main.nf b/modules/nf-core/ampcombi2/parsetables/main.nf index d779440b..b9d855df 100644 --- a/modules/nf-core/ampcombi2/parsetables/main.nf +++ b/modules/nf-core/ampcombi2/parsetables/main.nf @@ -1,31 +1,33 @@ process AMPCOMBI2_PARSETABLES { - tag "$meta.id" + tag "${meta.id}" label 'process_medium' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': - 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ampcombi:2.0.1--pyhdfd78af_0': + 'biocontainers/ampcombi:2.0.1--pyhdfd78af_0' }" input: tuple val(meta), path(amp_input) - path(faa_input) - path(gbk_input) - path(opt_amp_db) + path faa_input + path gbk_input + val opt_amp_db + path opt_amp_db_dir + path opt_interproscan output: - tuple val(meta), path("${meta.id}/") , emit: sample_dir - tuple val(meta), path("${meta.id}/contig_gbks/") , emit: contig_gbks - tuple val(meta), path("${meta.id}/${meta.id}_diamond_matches.txt"), emit: txt - tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.tsv") , emit: tsv - tuple val(meta), path("${meta.id}/${meta.id}_amp.faa") , emit: faa - tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.log") , emit: sample_log, optional:true - tuple val(meta), path("Ampcombi_parse_tables.log") , emit: full_log, optional:true - tuple val(meta), path("amp_ref_database/") , emit: results_db, optional:true - tuple val(meta), path("amp_ref_database/*.dmnd") , emit: results_db_dmnd, optional:true - tuple val(meta), path("amp_ref_database/*.clean.fasta") , emit: results_db_fasta, optional:true - tuple val(meta), path("amp_ref_database/*.tsv") , emit: results_db_tsv, optional:true - path "versions.yml" , emit: versions + tuple val(meta), path("${meta.id}/") , emit: sample_dir + tuple val(meta), path("${meta.id}/contig_gbks/") , emit: contig_gbks + tuple val(meta), path("${meta.id}/${meta.id}_mmseqs_matches.tsv") , emit: db_tsv + tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.tsv") , emit: tsv + tuple val(meta), path("${meta.id}/${meta.id}_amp.faa") , emit: faa + tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.log") , emit: sample_log , optional:true + tuple val(meta), path("Ampcombi_parse_tables.log") , emit: full_log , optional:true + tuple val(meta), path("amp_${opt_amp_db}_database/") , emit: db , optional:true + tuple val(meta), path("amp_${opt_amp_db}_database/*.txt") , emit: db_txt , optional:true + tuple val(meta), path("amp_${opt_amp_db}_database/*.fasta") , emit: db_fasta , optional:true + tuple val(meta), path("amp_${opt_amp_db}_database/mmseqs2/") , emit: db_mmseqs , optional:true + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -33,16 +35,20 @@ process AMPCOMBI2_PARSETABLES { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" + def db_dir = opt_amp_db_dir ? "--amp_database_dir ${opt_amp_db_dir}" : "" + def interpro = opt_interproscan ? "--interproscan_output ${opt_interproscan}" : "" + """ ampcombi parse_tables \\ - --path_list '${amp_input.collect{"$it"}.join("' '")}' \\ - --faa ${faa_input} \\ - --gbk ${gbk_input} \\ - --sample_list ${prefix} \\ - ${db} \\ - $args \\ - --threads ${task.cpus} + --path_list '${amp_input.collect { "${it}" }.join("' '")}' \\ + --faa ${faa_input} \\ + --gbk ${gbk_input} \\ + --sample_list ${prefix} \\ + --amp_database ${opt_amp_db} \\ + ${db_dir} \\ + ${interpro} \\ + ${args} \\ + --threads ${task.cpus} cat <<-END_VERSIONS > versions.yml "${task.process}": @@ -53,20 +59,30 @@ process AMPCOMBI2_PARSETABLES { stub: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" + def db_dir = opt_amp_db_dir ? "--amp_database_dir ${opt_amp_db_dir}" : "" + def interpro = opt_interproscan ? "--interproscan_output ${opt_interproscan}" : "" + """ mkdir -p ${prefix} mkdir -p ${prefix}/contig_gbks - touch ${prefix}/${meta.id}_diamond_matches.txt + touch ${prefix}/${meta.id}_mmseqs_matches.tsv touch ${prefix}/${meta.id}_ampcombi.tsv touch ${prefix}/${meta.id}_amp.faa touch ${prefix}/${meta.id}_ampcombi.log touch Ampcombi_parse_tables.log - mkdir -p amp_ref_database - touch amp_ref_database/*.dmnd - touch amp_ref_database/*.clean.fasta - touch amp_ref_database/*.tsv + mkdir -p amp_${opt_amp_db}_database + mkdir -p amp_${opt_amp_db}_database/mmseqs2 + touch amp_${opt_amp_db}_database/*.fasta + touch amp_${opt_amp_db}_database/*.txt + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB.dbtype + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB_h + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB_h.dbtype + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB_h.index + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB.index + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB.lookup + touch amp_${opt_amp_db}_database/mmseqs2/ref_DB.source cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/ampcombi2/parsetables/meta.yml b/modules/nf-core/ampcombi2/parsetables/meta.yml index 7159b117..14a0fd02 100644 --- a/modules/nf-core/ampcombi2/parsetables/meta.yml +++ b/modules/nf-core/ampcombi2/parsetables/meta.yml @@ -16,12 +16,14 @@ keywords: - ampgram - amptransformer - DRAMP + - MMseqs2 + - InterProScan tools: - ampcombi2/parsetables: description: "A parsing tool to convert and summarise the outputs from multiple AMP detection tools in a standardized format." homepage: "https://github.com/Darcy220606/AMPcombi" - documentation: "https://github.com/Darcy220606/AMPcombi" + documentation: "https://ampcombi.readthedocs.io/en/main/" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" licence: ["MIT"] identifier: "" @@ -52,9 +54,17 @@ input: name. pattern: "*.gbk" - - opt_amp_db: + type: string + description: The name of the database to download and set up. This can either be 'DRAMP', 'APD' or 'UniRef100'. + pattern: "DRAMP|APD|UniRef100" + - - opt_amp_db_dir: type: directory description: The path to the folder containing the fasta and tsv database files. - pattern: "*/" + pattern: "path/to/amp_*_database" + - - opt_interproscan: + type: directory + description: A path to a file corresponding to the respective tsv files containing protein classifications of the annotated CDSs. The file must be the raw output from InterProScan. + pattern: "*.tsv" output: - sample_dir: - meta: @@ -78,17 +88,17 @@ output: description: The output subdirectory that contains the gbk files containing the AMP hits for each sample. pattern: "/*/contig_gbks" - - txt: + - db_tsv: - meta: type: map description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - ${meta.id}/${meta.id}_diamond_matches.txt: + - ${meta.id}/${meta.id}_mmseqs_matches.tsv: type: file - description: An alignment file containing the results from the DIAMOND alignment + description: An alignment file containing the results from the MMseqs2 alignment step done on all AMP hits. - pattern: "/*/*_diamond_matches.txt" + pattern: "/*/*_mmseqs_matches.tsv" - tsv: - meta: type: map @@ -134,50 +144,51 @@ output: description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. pattern: "Ampcombi_parse_tables.log" - - results_db: + - db: - meta: type: map description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - amp_ref_database/: + - amp_${opt_amp_db}_database/: type: directory - description: If the AMP reference database is not provided by the user using + description: If the AMP reference database ID is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. - pattern: "/amp_ref_database" - - results_db_dmnd: + pattern: "/amp_*_database" + - db_txt: - meta: type: map description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - amp_ref_database/*.dmnd: + - amp_${opt_amp_db}_database/*.txt: type: file - description: AMP reference database converted to DIAMOND database format. - pattern: "/amp_ref_database/*.dmnd" - - results_db_fasta: + description: AMP reference database in tsv-format with two columns containing + header and sequence. + pattern: "/amp_*_database/*.txt" + - db_fasta: - meta: type: map description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - amp_ref_database/*.clean.fasta: + - amp_${opt_amp_db}_database/*.fasta: type: file - description: AMP reference database fasta file, cleaned of diamond-uncompatible + description: AMP reference database fasta file in clean format. characters. - pattern: "/amp_ref_database/*.clean.fasta" - - results_db_tsv: + pattern: "/amp_*_database/*.fasta" + - db_mmseqs: - meta: type: map description: | Groovy Map containing sample information e.g. `[ id:'sample1', single_end:false ]` - - amp_ref_database/*.tsv: - type: file - description: AMP reference database in tsv-format with two columns containing - header and sequence. - pattern: "/amp_ref_database/*.tsv" + - amp_${opt_amp_db}_database/mmseqs2/: + type: directory + description: As alignment to the reference database is carried out by MMseqs2, this directory + contains all the files generated by MMseqs2 on the fasta file of the database. + pattern: "/amp_*_database/mmseqs2" - versions: - versions.yml: type: file diff --git a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test index 2d775179..272d31e6 100644 --- a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test +++ b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test @@ -28,7 +28,9 @@ nextflow_process { input[0] = amp_input input[1] = faa_input input[2] = gbk_input - input[3] = [] + input[3] = 'DRAMP' + input[4] = [] + input[5] = [] """ } } @@ -37,15 +39,17 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot(process.out.sample_dir.collect { file(it[1]).getName() } + - process.out.results_db.collect { file(it[1]).getName() } + - process.out.contig_gbks.collect { file(it[1]).getName() } + - process.out.full_log.collect { file(it[1]).readLines().contains("<--AMP_database>") } + - process.out.sample_log.collect { file(it[1]).readLines().contains("found ampir file") } + - process.out.txt.collect { file(it[1]).readLines()[0] } + - process.out.tsv.collect { file(it[1]).readLines()[0] } + - process.out.faa.collect { file(it[1]).readLines()[0] } + - process.out.summary_csv.collect { file(it[1]).readLines().contains("Structure_Description") } + - process.out.versions ).match() } + process.out.contig_gbks.collect { file(it[1]).getName() } + + process.out.db_tsv.collect { file(it[1]).readLines()[0] } + + process.out.tsv.collect { file(it[1]).readLines()[0] } + + process.out.faa.collect { file(it[1]).readLines()[0] } + + process.out.full_log.collect { file(it[1]).readLines().contains("File downloaded successfully") } + + process.out.sample_log.collect { file(it[1]).readLines().contains("found ampir file") } + + process.out.db.collect { file(it[1]).getName() } + + process.out.db_txt.collect { file(it[1]).readLines()[0] } + + process.out.db_fasta.collect { file(it[1]).readLines()[0] } + + process.out.db_mmseqs.collect { file(it[1]).getName() } + + process.out.versions ).match() } ) } } @@ -67,7 +71,9 @@ nextflow_process { input[0] = amp_input input[1] = faa_input input[2] = gbk_input - input[3] = [] + input[3] = 'DRAMP' + input[4] = [] + input[5] = [] """ } } diff --git a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap index 54faf69f..47102283 100644 --- a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap +++ b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap @@ -3,21 +3,24 @@ "content": [ [ "sample_1", - "amp_ref_database", "contig_gbks", + null, + "sample_id\tCDS_id\tprob_ampir\tprob_amplify\taa_sequence\tmolecular_weight\thelix_fraction\tturn_fraction\tsheet_fraction\tisoelectric_point\thydrophobicity\ttransporter_protein\tcontig_id\tCDS_start\tCDS_end\tCDS_dir\tCDS_stop_codon_found", + ">BAONEE_00005", false, true, - "contig_id\ttarget_id\tpident\tevalue\tnident\tfull_qseq\tfull_sseq\tqseq\tsseq\tqcovhsp\tscovhsp", - "sample_id\tCDS_id\tprob_ampir\tprob_amplify\taa_sequence\ttarget_id\tpident\tevalue\tSequence\tFamily\tSource\tPDB_ID\tLinear/Cyclic/Branched\tOther_Modifications\tPubmed_ID\tReference\tmolecular_weight\thelix_fraction\tturn_fraction\tsheet_fraction\tisoelectric_point\thydrophobicity\ttransporter_protein\tcontig_id\tCDS_start\tCDS_end\tCDS_dir\tCDS_stop_codon_found", - ">BAONEE_00005", - "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + "amp_DRAMP_database", + "DRAMP_ID\tSequence\tSequence_Length\tName\tSwiss_Prot_Entry\tFamily\tGene\tSource\tActivity\tProtein_existence\tStructure\tStructure_Description\tPDB_ID\tComments\tTarget_Organism\tHemolytic_activity\tLinear/Cyclic/Branched\tN-terminal_Modification\tC-terminal_Modification\tOther_Modifications\tStereochemistry\tCytotoxicity\tBinding_Traget\tPubmed_ID\tReference\tAuthor\tTitle", + ">DRAMP00005", + "mmseqs2", + "versions.yml:md5,09f086e07825d96816d792d73eee90ca" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-24T12:05:11.848363584" + "timestamp": "2024-12-11T13:58:57.988191067" }, "ampcombi2_parsetables - metagenome - stub": { "content": [ @@ -34,7 +37,7 @@ "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1_mmseqs_matches.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ] ] ], @@ -53,18 +56,27 @@ { "id": "sample_1" }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + [ + "ref_DB:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.index:md5,d41d8cd98f00b204e9800998ecf8427e" + ] ] ], "11": [ - "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + "versions.yml:md5,09f086e07825d96816d792d73eee90ca" ], "2": [ [ { "id": "sample_1" }, - "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1_mmseqs_matches.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], "3": [ @@ -105,9 +117,18 @@ "id": "sample_1" }, [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + "*.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + [ + "ref_DB:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.index:md5,d41d8cd98f00b204e9800998ecf8427e" + ] ] ] ], @@ -116,7 +137,7 @@ { "id": "sample_1" }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + "*.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], "9": [ @@ -124,7 +145,7 @@ { "id": "sample_1" }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + "*.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], "contig_gbks": [ @@ -137,56 +158,82 @@ ] ] ], - "faa": [ + "db": [ [ { "id": "sample_1" }, - "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + [ + "*.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + [ + "ref_DB:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.index:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] ] ], - "full_log": [ + "db_fasta": [ [ { "id": "sample_1" }, - "Ampcombi_parse_tables.log:md5,d41d8cd98f00b204e9800998ecf8427e" + "*.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], - "results_db": [ + "db_mmseqs": [ [ { "id": "sample_1" }, [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + "ref_DB:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "ref_DB_h.index:md5,d41d8cd98f00b204e9800998ecf8427e" ] ] ], - "results_db_dmnd": [ + "db_tsv": [ + [ + { + "id": "sample_1" + }, + "sample_1_mmseqs_matches.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "db_txt": [ [ { "id": "sample_1" }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + "*.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], - "results_db_fasta": [ + "faa": [ [ { "id": "sample_1" }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], - "results_db_tsv": [ + "full_log": [ [ { "id": "sample_1" }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + "Ampcombi_parse_tables.log:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], "sample_dir": [ @@ -201,7 +248,7 @@ "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1_mmseqs_matches.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ] ] ], @@ -221,23 +268,15 @@ "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" ] ], - "txt": [ - [ - { - "id": "sample_1" - }, - "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], "versions": [ - "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + "versions.yml:md5,09f086e07825d96816d792d73eee90ca" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-24T12:05:34.675308615" + "timestamp": "2024-12-05T13:03:22.741430379" } } \ No newline at end of file diff --git a/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config b/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config index d39b0509..75396b7d 100644 --- a/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config +++ b/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config @@ -12,7 +12,8 @@ process { "--hmmsearch_file 'candidates.txt'", "--ampgram_file '.tsv'", "--amptransformer_file '.txt'", - "--log true" + "--log true", + "--interproscan_filter 'nonsense'" ].join(' ') ext.prefix = "sample_1" diff --git a/modules/nf-core/ampcombi2/parsetables/tests/tags.yml b/modules/nf-core/ampcombi2/parsetables/tests/tags.yml deleted file mode 100644 index b56b0468..00000000 --- a/modules/nf-core/ampcombi2/parsetables/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -ampcombi2/parsetables: - - "modules/nf-core/ampcombi2/parsetables/**" From be89885fe80a5a2f80be0901e6c83ba836b12c40 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 16 Dec 2024 14:32:09 +0100 Subject: [PATCH 034/175] fix the ampcombi inputs --- subworkflows/local/amp.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index f04d1843..293692a1 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -111,13 +111,13 @@ workflow AMP { } if ( params.amp_ampcombi_db != null ) { - ch_ampcombi_input_db = Channel.of( file(params.amp_ampcombi_db) ) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, params.amp_ampcombi_db, [] ) } else { AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db_id ) ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, ch_ampcombi_input_db, [] ) } - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, ch_ampcombi_input_db ) ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() From 8e1da95b93bb84022d9b721bbcb30d785e296c6e Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 16 Dec 2024 16:31:35 +0100 Subject: [PATCH 035/175] fix error strategy --- conf/base.config | 2 ++ 1 file changed, 2 insertions(+) diff --git a/conf/base.config b/conf/base.config index b16699af..3133bc74 100644 --- a/conf/base.config +++ b/conf/base.config @@ -222,6 +222,8 @@ process { withName: AMPCOMBI2_PARSETABLES { memory = { 8.GB * task.attempt } time = { 2.h * task.attempt } + errorStrategy = { task.exitStatus == 1 ? 'retry' : 'finish' } + maxRetries = 2 // Retry the process up to 2 times } withName: AMPCOMBI2_CLUSTER { From 75f1bc9fb137590ab51a489f02f40fa4b9afa5b1 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 18 Dec 2024 10:29:38 +0100 Subject: [PATCH 036/175] Add AMPcombi to 2.0.1 --- CHANGELOG.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 6e889026..4786db8a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,10 +7,18 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` +- [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2 (by @jfy133) + ### `Fixed` ### `Dependencies` +| Tool | Previous version | New version | +| -------- | ---------------- | ----------- | +| AMPcombi | 0.2.2 | 2.0.1 | +| Macrel | 1.2.0 | 1.4.0 | +| MultiQC | 1.24.0 | 1.25.1 | + ### `Deprecated` ## v2.0.0 - [2024-09-05] From 137f4dd5e08df8e94d45995d6092effdb9708a8a Mon Sep 17 00:00:00 2001 From: "James A. 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zNiV^{W=a*Dk(88@?~C&ABD33wOBR8?u?Ysxr<=?8;xw?WT9cEU-M!puf{5r; zzBB3eHyS@yexgx8IPmS-bqS&5>;)Hlu40-#5!_TRhz25Ki`h6&-ar-x;pQ<*-6-)T~hD^ZyRE6vnKA5lfLK}QhzK6|S;UE5XUe?1pts z0Ssfs)Q9TVKg)andIBXS)!Y7ci;miWx_*h;?h$_89(1ehfh z)6{{TWnVrnDCeF_fbl?Eq~jaY1G~Sbgfz+-XwR;^3RE9vc>k~ikP%$}jeInFwxgXb z0wMd-d_S1`13}wqgLw31yo!R2a5IJAddRS_u&^yuHqhEFh}i+js<7g(?&S9E<^RT^ zn!Se76CcXtXOz(A_y2rFNCtn>FCQ1y?ggj6FCV+pz?JFCA1VFJS@vIUMmhH{ex~$p z>sO9{_1V~JaIE`_BWm%Fe^tOr7MK41_x`ik{;s|MEE9O=iO=7S^9u#@_p|qfLQ(qP byOzlrt)$}XCrzyU73W2)9e-e0d0+fL3F$v^ literal 0 HcmV?d00001 diff --git a/docs/images/funcscan_metro_workflow_dark.svg b/docs/images/funcscan_metro_workflow_dark.svg new file mode 100644 index 00000000..bb30861e --- /dev/null +++ b/docs/images/funcscan_metro_workflow_dark.svg @@ -0,0 +1,3223 @@ + + + +vcfvcftsvhAMRonizationABRicateAMRFinderPlusDeepARGfARGeneRGIgunzipMMseqs2SeqKitProkkaProdigalPyrodigalBaktaAMPcombicomBGCSummaryantiSMASHGECCODeepBGChmmsearchhmmsearchampirAMPlifyMacrelfuncscanv2.0vcfvcffastavcfvcfgbkvcfvcffaa()vcfvcftsvargNormLEGENDAntimicrobial Peptide Genes (AMPs)Biosynthetic Gene Clusters (BGCs)Antibiotic Resistance Genes (ARGs)Taxonomic ClassificationScreening ToolsPreprocessing ToolsPostprocessing ToolsOptional Input() From 74b73e91e2bd09588613f98e0a56e3c12b45c06a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 18 Dec 2024 11:25:09 +0100 Subject: [PATCH 038/175] Add contributor information --- nextflow.config | 46 +++++++++++++++++++++++----------------------- 1 file changed, 23 insertions(+), 23 deletions(-) diff --git a/nextflow.config b/nextflow.config index 0691259a..31df8edd 100644 --- a/nextflow.config +++ b/nextflow.config @@ -231,43 +231,43 @@ manifest { // TODO nf-core: Update the field with the details of the contributors to your pipeline. New with Nextflow version 24.10.0 [ name: 'Jasmin Frangenberg', - affiliation: '', - email: '', - github: '', - contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') - orcid: '' + affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', + email: 'jasmin.frangenberg@leibniz-hki.de', + github: 'jasmezz', + contribution: [author, maintainer], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '0009-0004-5961-4709' ], [ name: ' Anan Ibrahim', - affiliation: '', - email: '', - github: '', - contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') - orcid: '' + affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', + email: 'anan.ibrahim@leibniz-hki.de', + github: 'darcy220606', + contribution: [author, maintainer], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '0000-0003-3719-901X' ], [ name: ' Louisa Perelo', - affiliation: '', - email: '', - github: '', - contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') - orcid: '' + affiliation: 'Quantitative Biology Center (QBiC), University of Tübingen, Tübingen, Germany', + email: 'louisa.perelo@qbic.uni-tuebingen.de', + github: 'louperelo', + contribution: [author, contributor], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '0000-0002-7307-062X' ], [ name: ' Moritz E. Beber', affiliation: '', email: '', - github: '', - contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') - orcid: '' + github: 'Midnighter', + contribution: [author, contributor], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '0000-0003-2406-1978' ], [ name: ' James A. Fellows Yates', - affiliation: '', - email: '', - github: '', - contribution: [], // List of contribution types ('author', 'maintainer' or 'contributor') - orcid: '' + affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany; Max Planck Institute for Evolutionary Anthropology, Leipzig, Germany', + email: 'james_fellows_yates@eva.mpg.de', + github: 'jfy133', + contribution: [author, maintainer], // List of contribution types ('author', 'maintainer' or 'contributor') + orcid: '0000-0001-5585-6277' ], ] homePage = 'https://github.com/nf-core/funcscan' From 9e891d47197d3118bd03407fe2aac9139318872e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 18 Dec 2024 11:47:42 +0100 Subject: [PATCH 039/175] Update rgi/main --- CHANGELOG.md | 1 + modules.json | 2 +- modules/nf-core/rgi/main/main.nf | 2 +- modules/nf-core/rgi/main/tests/main.nf.test.snap | 16 ++++++++-------- 4 files changed, 11 insertions(+), 10 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b1fd07b7..4a8455c9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) +- [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) ### `Dependencies` diff --git a/modules.json b/modules.json index 3dd4848b..24ac4605 100644 --- a/modules.json +++ b/modules.json @@ -192,7 +192,7 @@ }, "rgi/main": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "41623bcb962bd02d1a45ad81c1853547ebd26f5f", "installed_by": ["modules"] }, "seqkit/seq": { diff --git a/modules/nf-core/rgi/main/main.nf b/modules/nf-core/rgi/main/main.nf index ba05358a..287875fa 100644 --- a/modules/nf-core/rgi/main/main.nf +++ b/modules/nf-core/rgi/main/main.nf @@ -25,7 +25,7 @@ process RGI_MAIN { script: def args = task.ext.args ?: '' // This customizes the command: rgi load - def args2 = task.ext.args ?: '' // This customizes the command: rgi main + def args2 = task.ext.args2 ?: '' // This customizes the command: rgi main def prefix = task.ext.prefix ?: "${meta.id}" def load_wildcard = "" diff --git a/modules/nf-core/rgi/main/tests/main.nf.test.snap b/modules/nf-core/rgi/main/tests/main.nf.test.snap index a8dc1d61..35b4f7cf 100644 --- a/modules/nf-core/rgi/main/tests/main.nf.test.snap +++ b/modules/nf-core/rgi/main/tests/main.nf.test.snap @@ -81,15 +81,15 @@ } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-02-19T22:51:36.047807514" + "timestamp": "2024-12-10T13:33:59.209306934" }, "rgi/main - haemophilus_influenzae - genome_fna_gz": { "content": [ [ - "versions.yml:md5,a9f89e3bebd538efa07bcbe9fe1ba37a" + "versions.yml:md5,306dec3569e66a74bff07184f2f801ec" ], [ [ @@ -131,13 +131,13 @@ "6.0.3" ], [ - "3.2.9" + "3.3.0" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-02-19T22:51:14.372178941" + "timestamp": "2024-12-10T13:33:40.479165988" } } \ No newline at end of file From daf6a96a89150184f489559976ba0050e2c7e9ab Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 18 Dec 2024 11:50:52 +0100 Subject: [PATCH 040/175] Update snapshots due to new macrel and ampcombi versions --- tests/test.nf.test.snap | 50 +++++++++++----------- tests/test_bakta.nf.test.snap | 26 +++++------ tests/test_preannotated.nf.test.snap | 28 ++++++------ tests/test_prokka.nf.test.snap | 22 +++++----- tests/test_taxonomy_bakta.nf.test.snap | 12 +++--- tests/test_taxonomy_pyrodigal.nf.test.snap | 16 +++---- 6 files changed, 77 insertions(+), 77 deletions(-) diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap index b8784d4e..2d04c59a 100644 --- a/tests/test.nf.test.snap +++ b/tests/test.nf.test.snap @@ -46,71 +46,71 @@ }, "deeparg_tsv_ARG": { "content": [ - "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", - "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", + "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.align.daa.tsv:md5,4a86ca69defa4c861fabf236609afe8a", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T15:33:45.575881231" + "timestamp": "2024-12-18T10:44:09.612816944" }, "ampir": { "content": [ - true, - true, - true, - true + false, + false, + false, + false ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T15:33:45.512274661" + "timestamp": "2024-12-18T10:44:09.45579383" }, "ampcombi_logfiles": { "content": [ "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + "Ampcombi_parse_tables.log:md5,e19c120dff9168b33d8dbb8c2c426fc6" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T15:33:45.560675596" + "timestamp": "2024-12-18T10:44:09.571908465" }, "amplify": { "content": [ - true, - true + false, + false ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T15:33:45.522977776" + "timestamp": "2024-12-18T10:44:09.517302168" }, "macrel": { "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T15:33:45.525854315" + "timestamp": "2024-12-18T10:35:54.749106433" }, "amrfinderplus": { "content": [ diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index ff73f307..2a81f001 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -74,13 +74,13 @@ "content": [ "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + "Ampcombi_parse_tables.log:md5,ff27d0c3657ce99d2c29a136f598e4f8" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.0", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T16:51:37.230099612" + "timestamp": "2024-12-18T11:04:21.067236601" }, "amplify": { "content": [ @@ -97,20 +97,20 @@ "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.0", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-23T16:51:37.208256804" + "timestamp": "2024-12-18T11:04:20.948791843" }, "amrfinderplus": { "content": [ diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index e53c7215..7f957b19 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -82,27 +82,27 @@ }, "macrel": { "content": [ - "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", - "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", - "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", - "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", - "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", - "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", - "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.smorfs.faa.gz:md5,a4f853b560c6a8c215e0d243c24ec056", + "sample_2.macrel.smorfs.faa.gz:md5,83ae7b9808d7183d87b41c10253c9c9e", + "sample_3.macrel.smorfs.faa.gz:md5,a4f853b560c6a8c215e0d243c24ec056", + "sample_1.macrel.all_orfs.faa.gz:md5,d1ae1cadc3770994b2ed4982aadd5406", + "sample_2.macrel.all_orfs.faa.gz:md5,d9612a4275a912cabdae13b1ccc1857e", + "sample_3.macrel.all_orfs.faa.gz:md5,d1ae1cadc3770994b2ed4982aadd5406", + "sample_1.macrel.prediction.gz:md5,62146cf9f759c9c6c2c2f9e5ba816119", + "sample_2.macrel.prediction.gz:md5,1b479d31bb7dbf636a2028ddef72f5cc", + "sample_3.macrel.prediction.gz:md5,62146cf9f759c9c6c2c2f9e5ba816119", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_3.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-27T08:11:24.514344973" + "timestamp": "2024-12-18T11:50:30.926088397" }, "hamronization": { "content": [ diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index 07cfeefd..1ac682b3 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -74,13 +74,13 @@ "content": [ "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,1e2b5abad7d17e03428066f345b91117" + "Ampcombi_parse_tables.log:md5,a00a87b772b12c0d712f3e524cbe3bb2" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-24T12:53:09.914363724" + "timestamp": "2024-12-18T11:10:28.28666354" }, "amplify": { "content": [ @@ -97,20 +97,20 @@ "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-24T12:53:09.892460736" + "timestamp": "2024-12-18T11:10:28.238554892" }, "amrfinderplus": { "content": [ diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap index 5606db1e..c406c942 100644 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -93,12 +93,12 @@ "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap index 668aab92..9cde9d2a 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test.snap +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -93,19 +93,19 @@ "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nextflow": "24.10.2" }, - "timestamp": "2024-07-24T16:24:30.025771" + "timestamp": "2024-12-18T11:35:52.952483937" } } \ No newline at end of file From 09a10185857e6d1e906dcf7659f46c7ecaa9cb8a Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 18 Dec 2024 12:14:02 +0100 Subject: [PATCH 041/175] Fix precommit and missing prokka snapshot --- CITATIONS.md | 2 +- tests/test_taxonomy_prokka.nf.test.snap | 12 ++++++------ 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 426cd614..50655554 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -32,7 +32,7 @@ - [argNorm](https://doi.org/10.5204/rep.eprints.252448) - > Ugarcina Perovic, S., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm: Normalization of antibiotic resistance gene annotations to the Antibiotic Resistance Ontology (ARO). [Preprint] (Unpublished) [DOI: 10.5204/rep.eprints.252448](https://doi.org/10.5204/rep.eprints.252448) + > Ugarcina Perovic, S., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm: Normalization of antibiotic resistance gene annotations to the Antibiotic Resistance Ontology (ARO). [Preprint] (Unpublished) [DOI: 10.5204/rep.eprints.252448](https://doi.org/10.5204/rep.eprints.252448) - [Bakta](https://doi.org/10.1099/mgen.0.000685) diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap index 8e2e581a..c00c3286 100644 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -93,12 +93,12 @@ "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.all_orfs.faa.gz:md5,844bb10e2f84e1a2b2db56eb36391dcf", + "sample_2.macrel.all_orfs.faa.gz:md5,9c0b8b1c3b03d7b20aee0b57103861ab", + "sample_1.macrel.prediction.gz:md5,9553e1dae8a5b912da8d74fa3f1cd9eb", + "sample_2.macrel.prediction.gz:md5,ae155e454eb7abd7c48c06aad9261603", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", + "README.md:md5,cf088d9256ff7b7730699f17b64b4028", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], From 44c132c3c56540908ef6506eb638ebd2cdc1259b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 18 Dec 2024 12:48:24 +0100 Subject: [PATCH 042/175] Fix ARG tool variability --- tests/test.nf.test | 3 +++ tests/test.nf.test.snap | 26 +++++++++++++------------- 2 files changed, 16 insertions(+), 13 deletions(-) diff --git a/tests/test.nf.test b/tests/test.nf.test index c3db6a93..28e088b5 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -54,6 +54,7 @@ nextflow_pipeline { // AMPcombi { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1") }, + { assert path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log").text.contains("amp_DRAMP_database is found and will be used") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), @@ -71,6 +72,8 @@ nextflow_pipeline { { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv").text.contains("rifampin_monooxygenase|rifamycin|rifampin_monooxygenase") }, + { assert path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv").text.contains("rifampin_monooxygenase|rifamycin|rifampin_monooxygenase") }, // ABRicate { assert snapshot( diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap index 2d04c59a..c09747ac 100644 --- a/tests/test.nf.test.snap +++ b/tests/test.nf.test.snap @@ -46,8 +46,8 @@ }, "deeparg_tsv_ARG": { "content": [ - "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.align.daa.tsv:md5,4a86ca69defa4c861fabf236609afe8a", + "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", + "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], @@ -55,43 +55,43 @@ "nf-test": "0.9.0", "nextflow": "24.10.2" }, - "timestamp": "2024-12-18T10:44:09.612816944" + "timestamp": "2024-12-18T12:41:33.325286058" }, "ampir": { "content": [ - false, - false, - false, - false + true, + true, + true, + true ], "meta": { "nf-test": "0.9.0", "nextflow": "24.10.2" }, - "timestamp": "2024-12-18T10:44:09.45579383" + "timestamp": "2024-12-18T12:41:33.055416682" }, "ampcombi_logfiles": { "content": [ "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,e19c120dff9168b33d8dbb8c2c426fc6" + "Ampcombi_parse_tables.log:md5,ff27d0c3657ce99d2c29a136f598e4f8" ], "meta": { "nf-test": "0.9.0", "nextflow": "24.10.2" }, - "timestamp": "2024-12-18T10:44:09.571908465" + "timestamp": "2024-12-18T12:41:33.230701016" }, "amplify": { "content": [ - false, - false + true, + true ], "meta": { "nf-test": "0.9.0", "nextflow": "24.10.2" }, - "timestamp": "2024-12-18T10:44:09.517302168" + "timestamp": "2024-12-18T12:41:33.1312123" }, "macrel": { "content": [ From b4e74bbd54d60f29fd71d0e28dd8177a1dc19558 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 18 Dec 2024 13:51:00 +0100 Subject: [PATCH 043/175] Update docs/output.md --- docs/output.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/output.md b/docs/output.md index 577f0ae8..0920236c 100644 --- a/docs/output.md +++ b/docs/output.md @@ -464,7 +464,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `/*_ampcombi.log`: a log file generated by AMPcombi - `/*_ampcombi.tsv`: summarised output in tsv format for each sample - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - - `/*_mmseqs_matches.txt*`: alignment file generated by NMseqs2 for each sample + - `/*_mmseqs_matches.txt*`: alignment file generated by MMseqs2 for each sample

AMP summary table header descriptions using DRAMP as reference database | Table column | Description | From 867c9be17743540bf708512c55f778ebef56d2f5 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 19 Dec 2024 11:34:36 +0100 Subject: [PATCH 044/175] Fix tests --- nextflow.config | 13 ++++++++----- tests/test.nf.test | 2 +- tests/test_bakta.nf.test | 2 +- tests/test_bgc_bakta.nf.test | 2 +- tests/test_bgc_prokka.nf.test | 2 +- tests/test_bgc_pyrodigal.nf.test | 2 +- tests/test_full.nf.test | 2 +- tests/test_nothing.nf.test | 2 +- tests/test_preannotated.nf.test | 2 +- tests/test_preannotated_bgc.nf.test | 2 +- tests/test_prokka.nf.test | 2 +- tests/test_taxonomy_bakta.nf.test | 2 +- tests/test_taxonomy_prokka.nf.test | 2 +- tests/test_taxonomy_pyrodigal.nf.test | 2 +- 14 files changed, 21 insertions(+), 18 deletions(-) diff --git a/nextflow.config b/nextflow.config index d7f5e1d4..1622a6f7 100644 --- a/nextflow.config +++ b/nextflow.config @@ -468,7 +468,7 @@ manifest { affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', email: 'jasmin.frangenberg@leibniz-hki.de', github: 'jasmezz', - contribution: [author, maintainer], + contribution: ['author', 'maintainer'], orcid: '0009-0004-5961-4709', ], [ @@ -476,7 +476,7 @@ manifest { affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', email: 'anan.ibrahim@leibniz-hki.de', github: 'darcy220606', - contribution: [author, maintainer], + contribution: ['author', 'maintainer'], orcid: '0000-0003-3719-901X', ], [ @@ -484,7 +484,7 @@ manifest { affiliation: 'Quantitative Biology Center (QBiC), University of Tübingen, Tübingen, Germany', email: 'louisa.perelo@qbic.uni-tuebingen.de', github: 'louperelo', - contribution: [author, contributor], + contribution: ['author', 'contributor'], orcid: '0000-0002-7307-062X', ], [ @@ -492,7 +492,7 @@ manifest { affiliation: '', email: '', github: 'Midnighter', - contribution: [author, contributor], + contribution: ['author', 'contributor'], orcid: '0000-0003-2406-1978', ], [ @@ -500,7 +500,7 @@ manifest { affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany; Max Planck Institute for Evolutionary Anthropology, Leipzig, Germany', email: 'james_fellows_yates@eva.mpg.de', github: 'jfy133', - contribution: [author, maintainer], + contribution: ['author', 'maintainer'], orcid: '0000-0001-5585-6277', ], ] @@ -549,3 +549,6 @@ validation { afterText = validation.help.afterText } } + +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' diff --git a/tests/test.nf.test b/tests/test.nf.test index 28e088b5..6ffdd1a0 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index b1913b04..c040b2ab 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir diff --git a/tests/test_bgc_bakta.nf.test b/tests/test_bgc_bakta.nf.test index 37a0a0b1..3debacd6 100644 --- a/tests/test_bgc_bakta.nf.test +++ b/tests/test_bgc_bakta.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH diff --git a/tests/test_bgc_prokka.nf.test b/tests/test_bgc_prokka.nf.test index 0fe53cd5..f415a95b 100644 --- a/tests/test_bgc_prokka.nf.test +++ b/tests/test_bgc_prokka.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test index cab97577..24ecaeb3 100644 --- a/tests/test_bgc_pyrodigal.nf.test +++ b/tests/test_bgc_pyrodigal.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index b5d53e6d..28b893de 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMP workflow diff --git a/tests/test_nothing.nf.test b/tests/test_nothing.nf.test index a141d401..01a0ebc9 100644 --- a/tests/test_nothing.nf.test +++ b/tests/test_nothing.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, ) } diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 32a86ac4..f13676b8 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir diff --git a/tests/test_preannotated_bgc.nf.test b/tests/test_preannotated_bgc.nf.test index 0e9ca618..f6f291fb 100644 --- a/tests/test_preannotated_bgc.nf.test +++ b/tests/test_preannotated_bgc.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index 94e65ae2..d332362e 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -17,7 +17,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 5a412fa9..6498c4bd 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -18,7 +18,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // ampir diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index e0992dbf..0628508a 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -18,7 +18,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // ampir diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test index 3cc5535e..8f325fc0 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -18,7 +18,7 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/pipeline_info/nf_core_funcscan_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // ampir From 46b73e88ed02096a37da61dd11401bafb41c981f Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 19 Dec 2024 11:42:53 +0100 Subject: [PATCH 045/175] Update subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf --- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index d2093d01..b6ff2df8 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -99,7 +99,6 @@ workflow PIPELINE_COMPLETION { main: summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") def multiqc_reports = multiqc_report.toList() - // // Completion email and summary // From ecf6a64ca1d70282f0a83755789b80022d11cac3 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 19 Dec 2024 12:01:07 +0100 Subject: [PATCH 046/175] Update several modules --- modules.json | 14 +- .../amplify/predict/tests/main.nf.test | 6 +- .../amplify/predict/tests/main.nf.test.snap | 8 +- modules/nf-core/deepbgc/download/main.nf | 20 +- .../deepbgc/download/tests/main.nf.test | 23 +- .../deepbgc/download/tests/main.nf.test.snap | 101 ++++-- modules/nf-core/deepbgc/pipeline/main.nf | 39 ++- .../deepbgc/pipeline/tests/main.nf.test | 197 ++++++++--- .../deepbgc/pipeline/tests/main.nf.test.snap | 314 ++++++++++++++---- modules/nf-core/gunzip/environment.yml | 3 + modules/nf-core/gunzip/main.nf | 40 +-- modules/nf-core/gunzip/meta.yml | 2 +- .../nf-core/gunzip/tests/main.nf.test.snap | 40 +-- modules/nf-core/pyrodigal/environment.yml | 2 +- modules/nf-core/pyrodigal/main.nf | 7 +- .../nf-core/pyrodigal/tests/main.nf.test.snap | 46 +-- .../cardannotation/tests/main.nf.test.snap | 70 ++-- modules/nf-core/untar/environment.yml | 3 + modules/nf-core/untar/main.nf | 36 +- modules/nf-core/untar/meta.yml | 9 +- modules/nf-core/untar/untar.diff | 22 -- 21 files changed, 682 insertions(+), 320 deletions(-) delete mode 100644 modules/nf-core/untar/untar.diff diff --git a/modules.json b/modules.json index 3dd4848b..ddf22578 100644 --- a/modules.json +++ b/modules.json @@ -32,7 +32,7 @@ }, "amplify/predict": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", "installed_by": ["modules"] }, "amrfinderplus/run": { @@ -82,12 +82,12 @@ }, "deepbgc/download": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", "installed_by": ["modules"] }, "fargene": { @@ -102,7 +102,7 @@ }, "gunzip": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", "installed_by": ["modules"] }, "hamronization/abricate": { @@ -182,12 +182,12 @@ }, "pyrodigal": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "938e803109104e30773f76a7142442722498fef1", "installed_by": ["modules"] }, "rgi/cardannotation": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", "installed_by": ["modules"] }, "rgi/main": { @@ -207,7 +207,7 @@ }, "untar": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", "installed_by": ["modules"], "patch": "modules/nf-core/untar/untar.diff" } diff --git a/modules/nf-core/amplify/predict/tests/main.nf.test b/modules/nf-core/amplify/predict/tests/main.nf.test index 835c409c..d9ca94ae 100644 --- a/modules/nf-core/amplify/predict/tests/main.nf.test +++ b/modules/nf-core/amplify/predict/tests/main.nf.test @@ -13,7 +13,7 @@ nextflow_process { test("AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta") { - setup { + setup { run("PRODIGAL") { script "../../../prodigal/main.nf" process { @@ -31,7 +31,7 @@ nextflow_process { process { """ input[0] = PRODIGAL.out.amino_acid_fasta - + """ } } @@ -55,7 +55,7 @@ nextflow_process { } - test("AMPlify predict - stub") { + test("AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta - stub") { options "-stub" diff --git a/modules/nf-core/amplify/predict/tests/main.nf.test.snap b/modules/nf-core/amplify/predict/tests/main.nf.test.snap index d70e80eb..9803e2b7 100644 --- a/modules/nf-core/amplify/predict/tests/main.nf.test.snap +++ b/modules/nf-core/amplify/predict/tests/main.nf.test.snap @@ -29,10 +29,10 @@ } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-04-05T12:58:56.67316521" + "timestamp": "2024-12-13T12:43:54.777959891" }, "AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta": { "content": [ @@ -69,4 +69,4 @@ }, "timestamp": "2024-04-05T12:58:49.894554665" } -} \ No newline at end of file +} diff --git a/modules/nf-core/deepbgc/download/main.nf b/modules/nf-core/deepbgc/download/main.nf index b141142c..6818a135 100644 --- a/modules/nf-core/deepbgc/download/main.nf +++ b/modules/nf-core/deepbgc/download/main.nf @@ -2,13 +2,13 @@ process DEEPBGC_DOWNLOAD { label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0': - 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0' + : 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0'}" output: - path "deepbgc_db/" , emit: db - path "versions.yml" , emit: versions + path "deepbgc_db/", emit: db + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when @@ -27,4 +27,14 @@ process DEEPBGC_DOWNLOAD { deepbgc: \$(echo \$(deepbgc info 2>&1 /dev/null/ | grep 'version' | cut -d " " -f3) ) END_VERSIONS """ + + stub: + """ + mkdir -p deepbgc_db + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + deepbgc: \$(echo \$(deepbgc info 2>&1 /dev/null/ | grep 'version' | cut -d " " -f3) ) + END_VERSIONS + """ } diff --git a/modules/nf-core/deepbgc/download/tests/main.nf.test b/modules/nf-core/deepbgc/download/tests/main.nf.test index a1c2c532..25db42ab 100644 --- a/modules/nf-core/deepbgc/download/tests/main.nf.test +++ b/modules/nf-core/deepbgc/download/tests/main.nf.test @@ -14,7 +14,6 @@ nextflow_process { when { process { """ - """ } } @@ -22,11 +21,27 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.db).match("db") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out).match() } ) } - } + test("deepbgc download db - stub") { + + options "-stub" + + when { + process { + """ + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } } diff --git a/modules/nf-core/deepbgc/download/tests/main.nf.test.snap b/modules/nf-core/deepbgc/download/tests/main.nf.test.snap index b71c00ee..8d0c7fbb 100644 --- a/modules/nf-core/deepbgc/download/tests/main.nf.test.snap +++ b/modules/nf-core/deepbgc/download/tests/main.nf.test.snap @@ -1,39 +1,94 @@ { - "versions": { + "deepbgc download db - stub": { "content": [ - [ - "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" - ] + { + "0": [ + [ + + ] + ], + "1": [ + "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" + ], + "db": [ + [ + + ] + ], + "versions": [ + "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" + ] + } ], - "timestamp": "2023-12-04T13:10:01.115594047" + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-16T13:16:09.517281467" }, - "db": { + "deepbgc download db": { "content": [ - [ - [ + { + "0": [ [ [ - "product_activity.pkl:md5,90f0c010460e9df882cb057664a49f30", - "product_class.pkl:md5,f78a2eda240403d2f40643d42202f3ac" + [ + "product_activity.pkl:md5,90f0c010460e9df882cb057664a49f30", + "product_class.pkl:md5,f78a2eda240403d2f40643d42202f3ac" + ], + [ + "clusterfinder_geneborder.pkl:md5,ca4be7031ae9f70780f17c616a4fa5b5", + "clusterfinder_original.pkl:md5,2ca2429bb9bc99a401d1093c376b37aa", + "clusterfinder_retrained.pkl:md5,65679a3b61c562ff4b84bdb574bb6d93", + "deepbgc.pkl:md5,7e9218be79ba45bc9adb23bed3845dc1" + ] ], [ - "clusterfinder_geneborder.pkl:md5,ca4be7031ae9f70780f17c616a4fa5b5", - "clusterfinder_original.pkl:md5,2ca2429bb9bc99a401d1093c376b37aa", - "clusterfinder_retrained.pkl:md5,65679a3b61c562ff4b84bdb574bb6d93", - "deepbgc.pkl:md5,7e9218be79ba45bc9adb23bed3845dc1" + "Pfam-A.31.0.clans.tsv:md5,a0a4590ffb2b33b83ef2b28f6ead886b", + "Pfam-A.31.0.hmm:md5,79a3328e4c95b13949a4489b19959fc5", + "Pfam-A.31.0.hmm.h3f:md5,cbca323cf8dd4e5e7c109114ec444162", + "Pfam-A.31.0.hmm.h3i:md5,5242332a3f6a60cd1ab634cd9331afd6", + "Pfam-A.31.0.hmm.h3m:md5,1fe946fa2b3bcde1d4b2bad732bce612", + "Pfam-A.31.0.hmm.h3p:md5,27b98a1ded123b6a1ef72db01927017c" ] - ], + ] + ], + "1": [ + "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" + ], + "db": [ [ - "Pfam-A.31.0.clans.tsv:md5,a0a4590ffb2b33b83ef2b28f6ead886b", - "Pfam-A.31.0.hmm:md5,79a3328e4c95b13949a4489b19959fc5", - "Pfam-A.31.0.hmm.h3f:md5,cbca323cf8dd4e5e7c109114ec444162", - "Pfam-A.31.0.hmm.h3i:md5,5242332a3f6a60cd1ab634cd9331afd6", - "Pfam-A.31.0.hmm.h3m:md5,1fe946fa2b3bcde1d4b2bad732bce612", - "Pfam-A.31.0.hmm.h3p:md5,27b98a1ded123b6a1ef72db01927017c" + [ + [ + "product_activity.pkl:md5,90f0c010460e9df882cb057664a49f30", + "product_class.pkl:md5,f78a2eda240403d2f40643d42202f3ac" + ], + [ + "clusterfinder_geneborder.pkl:md5,ca4be7031ae9f70780f17c616a4fa5b5", + "clusterfinder_original.pkl:md5,2ca2429bb9bc99a401d1093c376b37aa", + "clusterfinder_retrained.pkl:md5,65679a3b61c562ff4b84bdb574bb6d93", + "deepbgc.pkl:md5,7e9218be79ba45bc9adb23bed3845dc1" + ] + ], + [ + "Pfam-A.31.0.clans.tsv:md5,a0a4590ffb2b33b83ef2b28f6ead886b", + "Pfam-A.31.0.hmm:md5,79a3328e4c95b13949a4489b19959fc5", + "Pfam-A.31.0.hmm.h3f:md5,cbca323cf8dd4e5e7c109114ec444162", + "Pfam-A.31.0.hmm.h3i:md5,5242332a3f6a60cd1ab634cd9331afd6", + "Pfam-A.31.0.hmm.h3m:md5,1fe946fa2b3bcde1d4b2bad732bce612", + "Pfam-A.31.0.hmm.h3p:md5,27b98a1ded123b6a1ef72db01927017c" + ] ] + ], + "versions": [ + "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" ] - ] + } ], - "timestamp": "2023-12-04T13:09:47.229121097" + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.2" + }, + "timestamp": "2024-12-16T13:15:16.323023111" } } \ No newline at end of file diff --git a/modules/nf-core/deepbgc/pipeline/main.nf b/modules/nf-core/deepbgc/pipeline/main.nf index fc72d238..1f93dff1 100644 --- a/modules/nf-core/deepbgc/pipeline/main.nf +++ b/modules/nf-core/deepbgc/pipeline/main.nf @@ -1,29 +1,29 @@ process DEEPBGC_PIPELINE { - tag "$meta.id" + tag "${meta.id}" label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0': - 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0' + : 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0'}" input: tuple val(meta), path(genome) - path(db) + path db output: - tuple val(meta), path("${prefix}/README.txt") , optional: true, emit: readme - tuple val(meta), path("${prefix}/LOG.txt") , emit: log - tuple val(meta), path("${prefix}/${prefix}.antismash.json") , optional: true, emit: json - tuple val(meta), path("${prefix}/${prefix}.bgc.gbk") , optional: true, emit: bgc_gbk - tuple val(meta), path("${prefix}/${prefix}.bgc.tsv") , optional: true, emit: bgc_tsv - tuple val(meta), path("${prefix}/${prefix}.full.gbk") , optional: true, emit: full_gbk - tuple val(meta), path("${prefix}/${prefix}.pfam.tsv") , optional: true, emit: pfam_tsv - tuple val(meta), path("${prefix}/evaluation/${prefix}.bgc.png") , optional: true, emit: bgc_png - tuple val(meta), path("${prefix}/evaluation/${prefix}.pr.png") , optional: true, emit: pr_png - tuple val(meta), path("${prefix}/evaluation/${prefix}.roc.png") , optional: true, emit: roc_png - tuple val(meta), path("${prefix}/evaluation/${prefix}.score.png"), optional: true, emit: score_png - path "versions.yml" , emit: versions + tuple val(meta), path("${prefix}/README.txt"), optional: true, emit: readme + tuple val(meta), path("${prefix}/LOG.txt"), emit: log + tuple val(meta), path("${prefix}/${prefix}.antismash.json"), optional: true, emit: json + tuple val(meta), path("${prefix}/${prefix}.bgc.gbk"), optional: true, emit: bgc_gbk + tuple val(meta), path("${prefix}/${prefix}.bgc.tsv"), optional: true, emit: bgc_tsv + tuple val(meta), path("${prefix}/${prefix}.full.gbk"), optional: true, emit: full_gbk + tuple val(meta), path("${prefix}/${prefix}.pfam.tsv"), optional: true, emit: pfam_tsv + tuple val(meta), path("${prefix}/evaluation/${prefix}.bgc.png"), optional: true, emit: bgc_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.pr.png"), optional: true, emit: pr_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.roc.png"), optional: true, emit: roc_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.score.png"), optional: true, emit: score_png + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when @@ -36,8 +36,8 @@ process DEEPBGC_PIPELINE { deepbgc \\ pipeline \\ - $args \\ - $genome + ${args} \\ + ${genome} if [[ "${genome.baseName}/" != "${prefix}/" ]]; then mv "${genome.baseName}/" "${prefix}/" @@ -55,7 +55,6 @@ process DEEPBGC_PIPELINE { """ stub: - def args = task.ext.args ?: '' prefix = task.ext.prefix ?: "${meta.id}" """ mkdir -p ${prefix}/evaluation diff --git a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test index 9dd24049..7e284269 100644 --- a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test +++ b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test @@ -12,42 +12,99 @@ nextflow_process { tag "gunzip" tag "prodigal" - setup { - run("DEEPBGC_DOWNLOAD") { - script "../..//download/main.nf" - process { - """ - """ + test("deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz") { + + setup { + run("DEEPBGC_DOWNLOAD") { + script "../..//download/main.nf" + process { + """ + """ + } } - } - run("GUNZIP") { - script "../../../gunzip/main.nf" - process { - """ - input[0] = Channel.fromList([ - tuple([ id:'test_gbk', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) - ]) - """ + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test_gbk', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) + ]) + """ + } + } + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'gbk' + """ + } } } - run("PRODIGAL") { - script "../../../prodigal/main.nf" + + when { process { """ - input[0] = GUNZIP.out.gunzip - input[1] = 'gbk' + input [0] = PRODIGAL.out.gene_annotations + input [1] = DEEPBGC_DOWNLOAD.out.db """ } } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.bgc_gbk[0][1]).name, + file(process.out.full_gbk[0][1]).name, + file(process.out.log[0][1]).name, + file(process.out.readme[0][1]).name, + process.out.json, + process.out.versions).match() + } + ) + } + } - test("deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz") { + test("deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz") { + + setup { + run("DEEPBGC_DOWNLOAD") { + script "../..//download/main.nf" + process { + """ + """ + } + } + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test_gbk', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) + ]) + """ + } + } + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'gbk' + """ + } + } + } when { process { """ - input [0] = PRODIGAL.out.gene_annotations + input [0] = GUNZIP.out.gunzip input [1] = DEEPBGC_DOWNLOAD.out.db """ } @@ -56,22 +113,59 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.versions).match("gbk_versions") }, - { assert snapshot(process.out.json).match("gbk_json") }, - { assert path(process.out.log.get(0).get(1)).exists() }, - { assert path(process.out.bgc_gbk.get(0).get(1)).exists() }, - { assert path(process.out.full_gbk.get(0).get(1)).exists() } + { assert snapshot( + file(process.out.bgc_tsv[0][1]).name, + file(process.out.full_gbk[0][1]).name, + file(process.out.json[0][1]).name, + file(process.out.log[0][1]).name, + process.out.bgc_gbk, + process.out.bgc_png, + process.out.pfam_tsv, + process.out.score_png, + process.out.versions).match() + } ) } - } - test("deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz") { + test("deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz - stub") { + + options "-stub" + + setup { + run("DEEPBGC_DOWNLOAD") { + script "../..//download/main.nf" + process { + """ + """ + } + } + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test_gbk', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) + ]) + """ + } + } + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'gbk' + """ + } + } + } when { process { """ - input [0] = GUNZIP.out.gunzip + input [0] = PRODIGAL.out.gene_annotations input [1] = DEEPBGC_DOWNLOAD.out.db """ } @@ -80,21 +174,45 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.versions).match("fa_versions") }, - { assert snapshot(process.out.bgc_gbk).match("fa_bgc_gbk") }, - { assert snapshot(process.out.bgc_png).match("fa_bgc_png") }, - { assert snapshot(process.out.score_png).match("fa_score_png") }, - { assert snapshot(process.out.pfam_tsv).match("fa_pfam_tsv") }, - { assert path(process.out.json.get(0).get(1)).exists() }, - { assert path(process.out.log.get(0).get(1)).exists() }, - { assert path(process.out.bgc_tsv.get(0).get(1)).exists() }, - { assert path(process.out.full_gbk.get(0).get(1)).exists() } + { assert snapshot(process.out).match() } ) } } test("deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz - stub") { + options "-stub" + + setup { + run("DEEPBGC_DOWNLOAD") { + script "../..//download/main.nf" + process { + """ + """ + } + } + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test_gbk', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) + ]) + """ + } + } + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'gbk' + """ + } + } + } + when { process { """ @@ -111,6 +229,5 @@ nextflow_process { ) } } - } diff --git a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap index ef64db97..751b9228 100644 --- a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap +++ b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap @@ -1,33 +1,218 @@ { - "gbk_versions": { + "deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz - stub": { "content": [ - [ - "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.1" - }, - "timestamp": "2023-12-01T18:29:41.728695197" - }, - "fa_bgc_png": { - "content": [ - [ - [ - { - "id": "test_gbk", - "single_end": false - }, - "test_gbk.bgc.png:md5,f4a0fc6cd260e2d7ad16f7a1fa103f96" + { + "0": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "README.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "LOG.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.score.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" + ], + "2": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.antismash.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.full.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pfam.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pr.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.roc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_gbk": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_tsv": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "full_gbk": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.full.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "json": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.antismash.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "LOG.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "pfam_tsv": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pfam.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "pr_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pr.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "readme": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "README.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "roc_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.roc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "score_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.score.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" ] - ] + } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-03T16:29:32.389704368" + "timestamp": "2024-12-16T14:41:33.07308826" }, "deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz - stub": { "content": [ @@ -239,31 +424,35 @@ } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-03T16:32:11.354631831" + "timestamp": "2024-12-16T14:11:05.81892322" }, - "fa_score_png": { + "deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz": { "content": [ + "test_gbk.bgc.tsv", + "test_gbk.full.gbk", + "test_gbk.antismash.json", + "LOG.txt", [ [ { "id": "test_gbk", "single_end": false }, - "test_gbk.score.png:md5,572e8882031f667580d8c8e13c2cbb91" + "test_gbk.bgc.gbk:md5,7fc70dd034903622dae273bf71b402f2" ] - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-03T16:29:32.401051746" - }, - "fa_pfam_tsv": { - "content": [ + ], + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,f4a0fc6cd260e2d7ad16f7a1fa103f96" + ] + ], [ [ { @@ -272,60 +461,49 @@ }, "test_gbk.pfam.tsv:md5,1179eb4e6df0c83aaeec18d7d34e7524" ] - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-03T16:29:32.411632144" - }, - "gbk_json": { - "content": [ + ], [ [ { "id": "test_gbk", "single_end": false }, - "test_gbk.antismash.json:md5,889ac1efb6a9a7d7b8c65e4cd2233bba" + "test_gbk.score.png:md5,572e8882031f667580d8c8e13c2cbb91" ] - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-03T16:25:25.861672633" - }, - "fa_versions": { - "content": [ + ], [ "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2023-12-01T18:44:16.352023677" + "timestamp": "2024-12-16T14:23:52.269487956" }, - "fa_bgc_gbk": { + "deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz": { "content": [ + "test_gbk.bgc.gbk", + "test_gbk.full.gbk", + "LOG.txt", + "README.txt", [ [ { "id": "test_gbk", "single_end": false }, - "test_gbk.bgc.gbk:md5,7fc70dd034903622dae273bf71b402f2" + "test_gbk.antismash.json:md5,889ac1efb6a9a7d7b8c65e4cd2233bba" ] + ], + [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-03T16:29:32.383560585" + "timestamp": "2024-12-16T14:17:20.991066496" } } \ No newline at end of file diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml index c7794856..ae4fa457 100644 --- a/modules/nf-core/gunzip/environment.yml +++ b/modules/nf-core/gunzip/environment.yml @@ -2,6 +2,9 @@ channels: - conda-forge - bioconda dependencies: + - conda-forge::coreutils=9.5 - conda-forge::grep=3.11 + - conda-forge::gzip=1.13 + - conda-forge::lbzip2=2.5 - conda-forge::sed=4.8 - conda-forge::tar=1.34 diff --git a/modules/nf-core/gunzip/main.nf b/modules/nf-core/gunzip/main.nf index 5e67e3b9..3ffc8e92 100644 --- a/modules/nf-core/gunzip/main.nf +++ b/modules/nf-core/gunzip/main.nf @@ -1,37 +1,37 @@ process GUNZIP { - tag "$archive" + tag "${archive}" label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : - 'nf-core/ubuntu:22.04' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/52/52ccce28d2ab928ab862e25aae26314d69c8e38bd41ca9431c67ef05221348aa/data' + : 'community.wave.seqera.io/library/coreutils_grep_gzip_lbzip2_pruned:838ba80435a629f8'}" input: tuple val(meta), path(archive) output: - tuple val(meta), path("$gunzip"), emit: gunzip - path "versions.yml" , emit: versions + tuple val(meta), path("${gunzip}"), emit: gunzip + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - def extension = ( archive.toString() - '.gz' ).tokenize('.')[-1] - def name = archive.toString() - '.gz' - ".$extension" - def prefix = task.ext.prefix ?: name - gunzip = prefix + ".$extension" + def args = task.ext.args ?: '' + def extension = (archive.toString() - '.gz').tokenize('.')[-1] + def name = archive.toString() - '.gz' - ".${extension}" + def prefix = task.ext.prefix ?: name + gunzip = prefix + ".${extension}" """ # Not calling gunzip itself because it creates files # with the original group ownership rather than the # default one for that user / the work directory gzip \\ -cd \\ - $args \\ - $archive \\ - > $gunzip + ${args} \\ + ${archive} \\ + > ${gunzip} cat <<-END_VERSIONS > versions.yml "${task.process}": @@ -40,13 +40,13 @@ process GUNZIP { """ stub: - def args = task.ext.args ?: '' - def extension = ( archive.toString() - '.gz' ).tokenize('.')[-1] - def name = archive.toString() - '.gz' - ".$extension" - def prefix = task.ext.prefix ?: name - gunzip = prefix + ".$extension" + def args = task.ext.args ?: '' + def extension = (archive.toString() - '.gz').tokenize('.')[-1] + def name = archive.toString() - '.gz' - ".${extension}" + def prefix = task.ext.prefix ?: name + gunzip = prefix + ".${extension}" """ - touch $gunzip + touch ${gunzip} cat <<-END_VERSIONS > versions.yml "${task.process}": gunzip: \$(echo \$(gunzip --version 2>&1) | sed 's/^.*(gzip) //; s/ Copyright.*\$//') diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml index 9066c035..69d31024 100644 --- a/modules/nf-core/gunzip/meta.yml +++ b/modules/nf-core/gunzip/meta.yml @@ -27,7 +27,7 @@ output: type: file description: Compressed/uncompressed file pattern: "*.*" - - $gunzip: + - ${gunzip}: type: file description: Compressed/uncompressed file pattern: "*.*" diff --git a/modules/nf-core/gunzip/tests/main.nf.test.snap b/modules/nf-core/gunzip/tests/main.nf.test.snap index 069967e7..a0f0e67e 100644 --- a/modules/nf-core/gunzip/tests/main.nf.test.snap +++ b/modules/nf-core/gunzip/tests/main.nf.test.snap @@ -11,7 +11,7 @@ ] ], "1": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ], "gunzip": [ [ @@ -22,15 +22,15 @@ ] ], "versions": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-25T11:35:10.861293" + "timestamp": "2024-12-13T11:48:22.080222697" }, "Should run without failures - stub": { "content": [ @@ -44,7 +44,7 @@ ] ], "1": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ], "gunzip": [ [ @@ -55,15 +55,15 @@ ] ], "versions": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-25T11:35:05.857145" + "timestamp": "2024-12-13T11:48:14.593020264" }, "Should run without failures": { "content": [ @@ -77,7 +77,7 @@ ] ], "1": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ], "gunzip": [ [ @@ -88,15 +88,15 @@ ] ], "versions": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2023-10-17T15:35:37.690477896" + "timestamp": "2024-12-13T11:48:01.295397925" }, "Should run without failures - prefix": { "content": [ @@ -110,7 +110,7 @@ ] ], "1": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ], "gunzip": [ [ @@ -121,14 +121,14 @@ ] ], "versions": [ - "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + "versions.yml:md5,d327e4a19a6d5c5e974136cef8999d8c" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-06-25T11:33:32.921739" + "timestamp": "2024-12-13T11:48:07.414271387" } } \ No newline at end of file diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml index b0bbc515..26be9f32 100644 --- a/modules/nf-core/pyrodigal/environment.yml +++ b/modules/nf-core/pyrodigal/environment.yml @@ -4,5 +4,5 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::pyrodigal=3.3.0 + - bioconda::pyrodigal=3.6.3 - conda-forge::pigz=2.8 diff --git a/modules/nf-core/pyrodigal/main.nf b/modules/nf-core/pyrodigal/main.nf index 7cb97594..9cbe8fcc 100644 --- a/modules/nf-core/pyrodigal/main.nf +++ b/modules/nf-core/pyrodigal/main.nf @@ -1,11 +1,11 @@ process PYRODIGAL { tag "$meta.id" - label 'process_single' + label 'process_medium' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:47e7d40834619419f202394563267d74cef857be-0': - 'biocontainers/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:47e7d40834619419f202394563267d74cef857be-0' }" + 'https://depot.galaxyproject.org/singularity/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:da1134ad604a59a6f439bdcc3f6df690eba47e9a-0': + 'biocontainers/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:da1134ad604a59a6f439bdcc3f6df690eba47e9a-0' }" input: tuple val(meta), path(fasta) @@ -28,6 +28,7 @@ process PYRODIGAL { pigz -cdf ${fasta} > pigz_fasta.fna pyrodigal \\ + -j ${task.cpus} \\ $args \\ -i pigz_fasta.fna \\ -f $output_format \\ diff --git a/modules/nf-core/pyrodigal/tests/main.nf.test.snap b/modules/nf-core/pyrodigal/tests/main.nf.test.snap index 827fdaaa..3d56b9f1 100644 --- a/modules/nf-core/pyrodigal/tests/main.nf.test.snap +++ b/modules/nf-core/pyrodigal/tests/main.nf.test.snap @@ -5,21 +5,21 @@ "test.fna.gz", "test.faa.gz", "test.score.gz", - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + "versions.yml:md5,296cc4ed71c8eb16bbc6978fe6299b77" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-03-18T15:42:12.012112014" + "timestamp": "2024-12-02T15:17:12.218638993" }, "pyrodigal - sarscov2 - gbk": { "content": [ [ " CDS 310..13476", " /codon_start=1", - " /inference=\"ab initio prediction:pyrodigal:3.3.0\"", + " /inference=\"ab initio prediction:pyrodigal:3.6.3\"", " /locus_tag=\"MT192765.1_1\"", " /transl_table=11", " /translation=\"MPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLP", @@ -51,18 +51,18 @@ "id": "test", "single_end": false }, - "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + "test.score.gz:md5,63e6975e705be1fe749eb54bd4ea478e" ] ], [ - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + "versions.yml:md5,296cc4ed71c8eb16bbc6978fe6299b77" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-30T06:09:40.289778252" + "timestamp": "2024-12-02T15:17:01.228814939" }, "pyrodigal - sarscov2 - gff": { "content": [ @@ -73,7 +73,7 @@ "id": "test", "single_end": false }, - "test.gff.gz:md5,8fcd2d93131cf9fb0c82b81db059ad27" + "test.gff.gz:md5,898c1e24e71fa108981597b8bb32110f" ] ], "1": [ @@ -100,11 +100,11 @@ "id": "test", "single_end": false }, - "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + "test.score.gz:md5,63e6975e705be1fe749eb54bd4ea478e" ] ], "4": [ - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + "versions.yml:md5,296cc4ed71c8eb16bbc6978fe6299b77" ], "annotations": [ [ @@ -112,7 +112,7 @@ "id": "test", "single_end": false }, - "test.gff.gz:md5,8fcd2d93131cf9fb0c82b81db059ad27" + "test.gff.gz:md5,898c1e24e71fa108981597b8bb32110f" ] ], "faa": [ @@ -139,19 +139,19 @@ "id": "test", "single_end": false }, - "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + "test.score.gz:md5,63e6975e705be1fe749eb54bd4ea478e" ] ], "versions": [ - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + "versions.yml:md5,296cc4ed71c8eb16bbc6978fe6299b77" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-03-18T15:41:55.822235843" + "timestamp": "2024-12-02T15:16:49.907998584" }, "pyrodigal - sarscov2 - gbk - stub": { "content": [ @@ -159,13 +159,13 @@ "test.fna.gz", "test.faa.gz", "test.score.gz", - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + "versions.yml:md5,296cc4ed71c8eb16bbc6978fe6299b77" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-03-18T15:42:19.81157751" + "timestamp": "2024-12-02T15:17:22.681680508" } } \ No newline at end of file diff --git a/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap b/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap index 5d58124d..74a2f428 100644 --- a/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap +++ b/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap @@ -46,73 +46,73 @@ "0": [ [ "CARD-Download-README.txt:md5,ca330e1d89e3a97ac6f50c86a8ca5c34", - "aro_categories.tsv:md5,ba2f33c43b199cd62ae5663125ce316e", - "aro_categories_index.tsv:md5,39f995f2356b6a0cb5fd34e3c6ffc8e1", - "aro_index.tsv:md5,b7250ed3208c8497ec2371527a689eeb", - "card.json:md5,e2cb53b1706a602d5265d2284a1fcdd5", - "card_database_v3.2.9.fasta:md5,0839d4447860694782a5db5cd6eae085", - "card_database_v3.2.9_all.fasta:md5,5295875faf06bef62ea954fef40958c3", - "nucleotide_fasta_protein_homolog_model.fasta:md5,ebcd48a6c9e14f339ffd9d2673eed803", + "aro_categories.tsv:md5,cdefc6d0169bc7a077020022be68e38b", + "aro_categories_index.tsv:md5,f99f2fed0cf357c7c3e7e39e4b880ca2", + "aro_index.tsv:md5,3052f507daff81356f4e985025928217", + "card.json:md5,c9550768ded14c01a56c98e3c4931176", + "card_database_v3.3.0.fasta:md5,b3fd50f7946aed8009c131a3c1454728", + "card_database_v3.3.0_all.fasta:md5,81ffb872759695abd1023c0b5f8fe0d5", + "nucleotide_fasta_protein_homolog_model.fasta:md5,93fcfd413dda3056612f725d5bc06356", "nucleotide_fasta_protein_knockout_model.fasta:md5,ff476b358ef70da53acf4602568a9b9b", "nucleotide_fasta_protein_overexpression_model.fasta:md5,68937e587c880153400fa8203f6a90d5", - "nucleotide_fasta_protein_variant_model.fasta:md5,1ff9cbaf0d640e2084f13751309f8176", - "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,b88fbe1d6de44b2ff2819ee63d001d75", - "protein_fasta_protein_homolog_model.fasta:md5,130a0947c60d18ef2e7d0ab886f80af3", + "nucleotide_fasta_protein_variant_model.fasta:md5,58a4644e05df59af7a918f25b61e5a22", + "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,bd53f46d630f652c9f6b7584c2126e1f", + "protein_fasta_protein_homolog_model.fasta:md5,63a89932339a665c390cebd50627f19b", "protein_fasta_protein_knockout_model.fasta:md5,6b259399e3eae3f23eaa421bbba6ba25", "protein_fasta_protein_overexpression_model.fasta:md5,758b753b821789147cdd795c654940ad", - "protein_fasta_protein_variant_model.fasta:md5,ec46ea3d9dc7ab01ec22cf265e410c88", - "shortname_antibiotics.tsv:md5,9d20abb9f6d37ed0cecc1573867ca49a", - "shortname_pathogens.tsv:md5,ae267113de686bc8f58eab5845cc343b", - "snps.txt:md5,ee6dfbe7a65f3ffdb6968822c47e4550" + "protein_fasta_protein_variant_model.fasta:md5,7fb7bbf0001837a59504d406ece90807", + "shortname_antibiotics.tsv:md5,86eaefabf930b91bf08d3630abdd0a3b", + "shortname_pathogens.tsv:md5,4a69150eeec95693727f0cc178c0770a", + "snps.txt:md5,2f7a6bea480a7e3a6fc7f7f763c4b3fe" ] ], "1": [ "6.0.3" ], "2": [ - "3.2.9" + "3.3.0" ], "3": [ - "versions.yml:md5,43f331ec71ec01a1bae10e30f4ce4f26" + "versions.yml:md5,51bd8e4be5e532c5bdcfbb67c06dd808" ], "db": [ [ "CARD-Download-README.txt:md5,ca330e1d89e3a97ac6f50c86a8ca5c34", - "aro_categories.tsv:md5,ba2f33c43b199cd62ae5663125ce316e", - "aro_categories_index.tsv:md5,39f995f2356b6a0cb5fd34e3c6ffc8e1", - "aro_index.tsv:md5,b7250ed3208c8497ec2371527a689eeb", - "card.json:md5,e2cb53b1706a602d5265d2284a1fcdd5", - "card_database_v3.2.9.fasta:md5,0839d4447860694782a5db5cd6eae085", - "card_database_v3.2.9_all.fasta:md5,5295875faf06bef62ea954fef40958c3", - "nucleotide_fasta_protein_homolog_model.fasta:md5,ebcd48a6c9e14f339ffd9d2673eed803", + "aro_categories.tsv:md5,cdefc6d0169bc7a077020022be68e38b", + "aro_categories_index.tsv:md5,f99f2fed0cf357c7c3e7e39e4b880ca2", + "aro_index.tsv:md5,3052f507daff81356f4e985025928217", + "card.json:md5,c9550768ded14c01a56c98e3c4931176", + "card_database_v3.3.0.fasta:md5,b3fd50f7946aed8009c131a3c1454728", + "card_database_v3.3.0_all.fasta:md5,81ffb872759695abd1023c0b5f8fe0d5", + "nucleotide_fasta_protein_homolog_model.fasta:md5,93fcfd413dda3056612f725d5bc06356", "nucleotide_fasta_protein_knockout_model.fasta:md5,ff476b358ef70da53acf4602568a9b9b", "nucleotide_fasta_protein_overexpression_model.fasta:md5,68937e587c880153400fa8203f6a90d5", - "nucleotide_fasta_protein_variant_model.fasta:md5,1ff9cbaf0d640e2084f13751309f8176", - "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,b88fbe1d6de44b2ff2819ee63d001d75", - "protein_fasta_protein_homolog_model.fasta:md5,130a0947c60d18ef2e7d0ab886f80af3", + "nucleotide_fasta_protein_variant_model.fasta:md5,58a4644e05df59af7a918f25b61e5a22", + "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,bd53f46d630f652c9f6b7584c2126e1f", + "protein_fasta_protein_homolog_model.fasta:md5,63a89932339a665c390cebd50627f19b", "protein_fasta_protein_knockout_model.fasta:md5,6b259399e3eae3f23eaa421bbba6ba25", "protein_fasta_protein_overexpression_model.fasta:md5,758b753b821789147cdd795c654940ad", - "protein_fasta_protein_variant_model.fasta:md5,ec46ea3d9dc7ab01ec22cf265e410c88", - "shortname_antibiotics.tsv:md5,9d20abb9f6d37ed0cecc1573867ca49a", - "shortname_pathogens.tsv:md5,ae267113de686bc8f58eab5845cc343b", - "snps.txt:md5,ee6dfbe7a65f3ffdb6968822c47e4550" + "protein_fasta_protein_variant_model.fasta:md5,7fb7bbf0001837a59504d406ece90807", + "shortname_antibiotics.tsv:md5,86eaefabf930b91bf08d3630abdd0a3b", + "shortname_pathogens.tsv:md5,4a69150eeec95693727f0cc178c0770a", + "snps.txt:md5,2f7a6bea480a7e3a6fc7f7f763c4b3fe" ] ], "db_version": [ - "3.2.9" + "3.3.0" ], "tool_version": [ "6.0.3" ], "versions": [ - "versions.yml:md5,43f331ec71ec01a1bae10e30f4ce4f26" + "versions.yml:md5,51bd8e4be5e532c5bdcfbb67c06dd808" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-02-19T23:33:06.962413561" + "timestamp": "2024-12-17T19:00:14.248138522" } } \ No newline at end of file diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index c7794856..ae4fa457 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -2,6 +2,9 @@ channels: - conda-forge - bioconda dependencies: + - conda-forge::coreutils=9.5 - conda-forge::grep=3.11 + - conda-forge::gzip=1.13 + - conda-forge::lbzip2=2.5 - conda-forge::sed=4.8 - conda-forge::tar=1.34 diff --git a/modules/nf-core/untar/main.nf b/modules/nf-core/untar/main.nf index c651bdad..e712ebe6 100644 --- a/modules/nf-core/untar/main.nf +++ b/modules/nf-core/untar/main.nf @@ -1,46 +1,46 @@ process UNTAR { - tag "$archive" + tag "${archive}" label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : - 'nf-core/ubuntu:20.04' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/52/52ccce28d2ab928ab862e25aae26314d69c8e38bd41ca9431c67ef05221348aa/data' + : 'community.wave.seqera.io/library/coreutils_grep_gzip_lbzip2_pruned:838ba80435a629f8'}" input: tuple val(meta), path(archive) output: - tuple val(meta), path("$prefix"), emit: untar - path "versions.yml" , emit: versions + tuple val(meta), path("${prefix}"), emit: untar + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' + def args = task.ext.args ?: '' def args2 = task.ext.args2 ?: '' - prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.baseName.toString().replaceFirst(/\.tar$/, "")) + prefix = task.ext.prefix ?: (meta.id ? "${meta.id}" : archive.baseName.toString().replaceFirst(/\.tar$/, "")) """ - mkdir $prefix + mkdir ${prefix} ## Ensures --strip-components only applied when top level of tar contents is a directory ## If just files or multiple directories, place all in prefix if [[ \$(tar -taf ${archive} | grep -o -P "^.*?\\/" | uniq | wc -l) -eq 1 ]]; then tar \\ - -C $prefix --strip-components 1 \\ + -C ${prefix} --strip-components 1 \\ -xavf \\ - $args \\ - $archive \\ - $args2 + ${args} \\ + ${archive} \\ + ${args2} else tar \\ - -C $prefix \\ + -C ${prefix} \\ -xavf \\ - $args \\ - $archive \\ - $args2 + ${args} \\ + ${archive} \\ + ${args2} fi cat <<-END_VERSIONS > versions.yml @@ -50,7 +50,7 @@ process UNTAR { """ stub: - prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) + prefix = task.ext.prefix ?: (meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) """ mkdir ${prefix} ## Dry-run untaring the archive to get the files and place all in prefix diff --git a/modules/nf-core/untar/meta.yml b/modules/nf-core/untar/meta.yml index 290346b3..3a37bb35 100644 --- a/modules/nf-core/untar/meta.yml +++ b/modules/nf-core/untar/meta.yml @@ -28,9 +28,12 @@ output: description: | Groovy Map containing sample information e.g. [ id:'test', single_end:false ] - - $prefix: - type: directory - description: Directory containing contents of archive + pattern: "*/" + - ${prefix}: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] pattern: "*/" - versions: - versions.yml: diff --git a/modules/nf-core/untar/untar.diff b/modules/nf-core/untar/untar.diff deleted file mode 100644 index d020ffeb..00000000 --- a/modules/nf-core/untar/untar.diff +++ /dev/null @@ -1,22 +0,0 @@ -Changes in module 'nf-core/untar' -'modules/nf-core/untar/environment.yml' is unchanged -'modules/nf-core/untar/meta.yml' is unchanged -Changes in 'untar/main.nf': ---- modules/nf-core/untar/main.nf -+++ modules/nf-core/untar/main.nf -@@ -4,8 +4,8 @@ - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? -- 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : -- 'nf-core/ubuntu:22.04' }" -+ 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : -+ 'nf-core/ubuntu:20.04' }" - - input: - tuple val(meta), path(archive) - -'modules/nf-core/untar/tests/main.nf.test' is unchanged -'modules/nf-core/untar/tests/tags.yml' is unchanged -'modules/nf-core/untar/tests/main.nf.test.snap' is unchanged -************************************************************ From 9d69c11775a8baee9688c163648716ca62a1c96c Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 19 Dec 2024 12:11:15 +0100 Subject: [PATCH 047/175] Update changelog --- CHANGELOG.md | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b1fd07b7..0089562f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,11 +16,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` -| Tool | Previous version | New version | -| -------- | ---------------- | ----------- | -| AMPcombi | 0.2.2 | 2.0.1 | -| Macrel | 1.2.0 | 1.4.0 | -| MultiQC | 1.24.0 | 1.25.1 | +| Tool | Previous version | New version | +| --------- | ---------------- | ----------- | +| AMPcombi | 0.2.2 | 2.0.1 | +| Macrel | 1.2.0 | 1.4.0 | +| MultiQC | 1.24.0 | 1.25.1 | +| Pyrodigal | 3.3.0 | 3.6.3 | ### `Deprecated` From 423d466339bd87a5c860ef9ac4763dd961d61861 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 19 Dec 2024 12:01:21 +0000 Subject: [PATCH 048/175] Update author details [skip ci] --- nextflow.config | 42 +++++++++++++++++++++++++----------------- 1 file changed, 25 insertions(+), 17 deletions(-) diff --git a/nextflow.config b/nextflow.config index 1622a6f7..1154deb2 100644 --- a/nextflow.config +++ b/nextflow.config @@ -467,41 +467,49 @@ manifest { name: 'Jasmin Frangenberg', affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', email: 'jasmin.frangenberg@leibniz-hki.de', - github: 'jasmezz', + github: 'https://github.com/jasmezz', contribution: ['author', 'maintainer'], - orcid: '0009-0004-5961-4709', + orcid: 'https://orcid.org/0009-0004-5961-4709', ], [ - name: ' Anan Ibrahim', + name: 'Anan Ibrahim', affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany', - email: 'anan.ibrahim@leibniz-hki.de', - github: 'darcy220606', + email: '', + github: 'https://github.com/darcy220606', contribution: ['author', 'maintainer'], - orcid: '0000-0003-3719-901X', + orcid: 'https://orcid.org/0000-0003-3719-901X', ], [ - name: ' Louisa Perelo', + name: 'Louisa Perelo', affiliation: 'Quantitative Biology Center (QBiC), University of Tübingen, Tübingen, Germany', - email: 'louisa.perelo@qbic.uni-tuebingen.de', - github: 'louperelo', + email: '', + github: 'https://github.com/louperelo', contribution: ['author', 'contributor'], - orcid: '0000-0002-7307-062X', + orcid: 'https://orcid.org/0000-0002-7307-062X', ], [ - name: ' Moritz E. Beber', - affiliation: '', + name: 'Moritz E. Beber', + affiliation: 'Unseen Bio ApS, Copenhagen, Denmark', email: '', github: 'Midnighter', contribution: ['author', 'contributor'], - orcid: '0000-0003-2406-1978', + orcid: 'https://orcid.org/0000-0003-2406-1978', ], [ - name: ' James A. Fellows Yates', + name: 'James A. Fellows Yates', affiliation: 'Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll Institute, Jena, Germany; Max Planck Institute for Evolutionary Anthropology, Leipzig, Germany', - email: 'james_fellows_yates@eva.mpg.de', - github: 'jfy133', + email: '', + github: 'https://github.com/jfy133', contribution: ['author', 'maintainer'], - orcid: '0000-0001-5585-6277', + orcid: 'https://orcid.org/0000-0001-5585-6277', + ], + [ + name: 'Vedanth Ramji', + affiliation: 'Big Data Biology Lab, Chennai, India', + email: '', + github: 'https://github.com/Vedanth-Ramji', + contribution: ['contributor'], + orcid: 'https://orcid.org/0009-0001-5311-7611', ], ] homePage = 'https://github.com/nf-core/funcscan' From 218ca0cf49adb13bb7052ae929cf0eab2d98b951 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 19 Dec 2024 13:28:11 +0100 Subject: [PATCH 049/175] Update docs/usage.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 9fc5bca5..9b66fd2b 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -544,7 +544,7 @@ Several generic profiles are bundled with the pipeline which instruct the pipeli > [!IMPORTANT] > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. -The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to check if your system is suported, please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). +The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to check if your system is supported, please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). Note that multiple profiles can be loaded, for example: `-profile test,docker` - the order of arguments is important! They are loaded in sequence, so later profiles can overwrite earlier profiles. From c0967e94d592d979c5d6904ff7f72d238f2890b1 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 19 Dec 2024 13:50:27 +0100 Subject: [PATCH 050/175] Update nextflow.config --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 1154deb2..8a700a13 100644 --- a/nextflow.config +++ b/nextflow.config @@ -505,7 +505,7 @@ manifest { ], [ name: 'Vedanth Ramji', - affiliation: 'Big Data Biology Lab, Chennai, India', + affiliation: 'Queensland University of Technology, Brisbane, Australia', email: '', github: 'https://github.com/Vedanth-Ramji', contribution: ['contributor'], From f364d6f71d2e2cd741f350d3f09e54717935ff6e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 19 Dec 2024 14:01:24 +0100 Subject: [PATCH 051/175] Remove vscode file --- .vscode/settings.json | 3 --- 1 file changed, 3 deletions(-) delete mode 100644 .vscode/settings.json diff --git a/.vscode/settings.json b/.vscode/settings.json deleted file mode 100644 index a33b527c..00000000 --- a/.vscode/settings.json +++ /dev/null @@ -1,3 +0,0 @@ -{ - "markdown.styles": ["public/vscode_markdown.css"] -} From 2531f7d2b5142607efa1bf8635ddff542f3e84e8 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 19 Dec 2024 14:03:03 +0000 Subject: [PATCH 052/175] Update CHANGELOG.md --- CHANGELOG.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4a8455c9..a27c12d3 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,8 +7,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` -- [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2 (by @jfy133) +- [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2. (by @jfy133) - [#427](https://github.com/nf-core/funcscan/pull/427) AMPcombi now can use multiple other databases for classifications. (by @darcy220606) +- [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) ### `Fixed` From 9541325b30c453ba3c88397e3a3d1959dc0d0097 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 19 Dec 2024 16:58:09 +0100 Subject: [PATCH 053/175] Update snapshot (due to CARD database update) --- tests/test_preannotated.nf.test.snap | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index e53c7215..82ab3487 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -143,9 +143,9 @@ }, "rgi": { "content": [ - "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", - "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", - "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" + "sample_1.txt:md5,ff8f179d06d8566d8cf779fc7d1f4955", + "sample_2.txt:md5,cc4ae1fb9e0d5f79ef5105d640c7b748", + "sample_3.txt:md5,ff8f179d06d8566d8cf779fc7d1f4955" ], "meta": { "nf-test": "0.9.0", From 330afff25ea648d30c579fd2aa8a807797592ad0 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 20 Dec 2024 11:57:44 +0100 Subject: [PATCH 054/175] Add mmseqs patches, fix snapshots of ampir and deepbgc --- modules.json | 12 ++++++---- modules/nf-core/mmseqs/createdb/main.nf | 3 +-- .../mmseqs/createdb/mmseqs-createdb.diff | 21 +++++++++++++++++ modules/nf-core/mmseqs/createtsv/main.nf | 3 +-- .../mmseqs/createtsv/mmseqs-createtsv.diff | 23 +++++++++++++++++++ modules/nf-core/mmseqs/databases/main.nf | 1 - .../mmseqs/databases/mmseqs-databases.diff | 18 +++++++++++++++ modules/nf-core/mmseqs/taxonomy/main.nf | 3 +-- .../mmseqs/taxonomy/mmseqs-taxonomy.diff | 22 ++++++++++++++++++ tests/test_preannotated.nf.test.snap | 8 +++---- tests/test_preannotated_bgc.nf.test.snap | 2 +- 11 files changed, 100 insertions(+), 16 deletions(-) create mode 100644 modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff create mode 100644 modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff create mode 100644 modules/nf-core/mmseqs/databases/mmseqs-databases.diff create mode 100644 modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff diff --git a/modules.json b/modules.json index ddf22578..0e459312 100644 --- a/modules.json +++ b/modules.json @@ -148,22 +148,26 @@ "mmseqs/createdb": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": ["modules"], + "patch": "modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff" }, "mmseqs/createtsv": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": ["modules"], + "patch": "modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff" }, "mmseqs/databases": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": ["modules"], + "patch": "modules/nf-core/mmseqs/databases/mmseqs-databases.diff" }, "mmseqs/taxonomy": { "branch": "master", "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", - "installed_by": ["modules"] + "installed_by": ["modules"], + "patch": "modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff" }, "multiqc": { "branch": "master", diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf index 9487e5bc..b7ac14c2 100644 --- a/modules/nf-core/mmseqs/createdb/main.nf +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -33,8 +33,7 @@ process MMSEQS_CREATEDB { createdb \\ ${sequence_name} \\ ${prefix}/${prefix} \\ - $args \\ - --compressed 1 + $args cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff new file mode 100644 index 00000000..2c18d816 --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff @@ -0,0 +1,21 @@ +Changes in module 'nf-core/mmseqs/createdb' +'modules/nf-core/mmseqs/createdb/meta.yml' is unchanged +Changes in 'mmseqs/createdb/main.nf': +--- modules/nf-core/mmseqs/createdb/main.nf ++++ modules/nf-core/mmseqs/createdb/main.nf +@@ -33,8 +33,7 @@ + createdb \\ + ${sequence_name} \\ + ${prefix}/${prefix} \\ +- $args \\ +- --compressed 1 ++ $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + +'modules/nf-core/mmseqs/createdb/environment.yml' is unchanged +'modules/nf-core/mmseqs/createdb/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/createdb/tests/tags.yml' is unchanged +'modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index dcd4c13d..12d118ef 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -40,8 +40,7 @@ process MMSEQS_CREATETSV { \$DB_RESULT_PATH_NAME \\ ${prefix}.tsv \\ $args \\ - --threads ${task.cpus} \\ - --compressed 1 + --threads ${task.cpus} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff new file mode 100644 index 00000000..4ccd6846 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff @@ -0,0 +1,23 @@ +Changes in module 'nf-core/mmseqs/createtsv' +'modules/nf-core/mmseqs/createtsv/meta.yml' is unchanged +Changes in 'mmseqs/createtsv/main.nf': +--- modules/nf-core/mmseqs/createtsv/main.nf ++++ modules/nf-core/mmseqs/createtsv/main.nf +@@ -40,8 +40,7 @@ + \$DB_RESULT_PATH_NAME \\ + ${prefix}.tsv \\ + $args \\ +- --threads ${task.cpus} \\ +- --compressed 1 ++ --threads ${task.cpus} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + +'modules/nf-core/mmseqs/createtsv/environment.yml' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/tags.yml' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index d43681ce..ef38eed9 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -28,7 +28,6 @@ process MMSEQS_DATABASES { ${prefix}/database \\ tmp/ \\ --threads ${task.cpus} \\ - --compressed 1 \\ ${args} cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff new file mode 100644 index 00000000..6c15139e --- /dev/null +++ b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff @@ -0,0 +1,18 @@ +Changes in module 'nf-core/mmseqs/databases' +'modules/nf-core/mmseqs/databases/meta.yml' is unchanged +Changes in 'mmseqs/databases/main.nf': +--- modules/nf-core/mmseqs/databases/main.nf ++++ modules/nf-core/mmseqs/databases/main.nf +@@ -28,7 +28,6 @@ + ${prefix}/database \\ + tmp/ \\ + --threads ${task.cpus} \\ +- --compressed 1 \\ + ${args} + + cat <<-END_VERSIONS > versions.yml + +'modules/nf-core/mmseqs/databases/environment.yml' is unchanged +'modules/nf-core/mmseqs/databases/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/databases/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/modules/nf-core/mmseqs/taxonomy/main.nf b/modules/nf-core/mmseqs/taxonomy/main.nf index 54849885..396abd1f 100644 --- a/modules/nf-core/mmseqs/taxonomy/main.nf +++ b/modules/nf-core/mmseqs/taxonomy/main.nf @@ -38,8 +38,7 @@ process MMSEQS_TAXONOMY { ${prefix}_taxonomy/${prefix} \\ tmp1 \\ $args \\ - --threads ${task.cpus} \\ - --compressed 1 + --threads ${task.cpus} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff b/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff new file mode 100644 index 00000000..687ebcee --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff @@ -0,0 +1,22 @@ +Changes in module 'nf-core/mmseqs/taxonomy' +'modules/nf-core/mmseqs/taxonomy/meta.yml' is unchanged +Changes in 'mmseqs/taxonomy/main.nf': +--- modules/nf-core/mmseqs/taxonomy/main.nf ++++ modules/nf-core/mmseqs/taxonomy/main.nf +@@ -38,8 +38,7 @@ + ${prefix}_taxonomy/${prefix} \\ + tmp1 \\ + $args \\ +- --threads ${task.cpus} \\ +- --compressed 1 ++ --threads ${task.cpus} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + +'modules/nf-core/mmseqs/taxonomy/environment.yml' is unchanged +'modules/nf-core/mmseqs/taxonomy/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/taxonomy/tests/nextflow.config' is unchanged +'modules/nf-core/mmseqs/taxonomy/tests/tags.yml' is unchanged +'modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 7f957b19..69d140c2 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -21,13 +21,13 @@ true, "sample_2.ampir.faa:md5,12826875bd18623da78770187a7bbd2c", true, - "sample_3.ampir.faa:md5,0a36691485930a1b77c4b68a738fd98d" + true ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-07-27T08:11:24.436374797" + "timestamp": "2024-12-20T11:01:38.808336691" }, "argnorm_amrfinderplus": { "content": [ diff --git a/tests/test_preannotated_bgc.nf.test.snap b/tests/test_preannotated_bgc.nf.test.snap index b05b7921..e4967fc0 100644 --- a/tests/test_preannotated_bgc.nf.test.snap +++ b/tests/test_preannotated_bgc.nf.test.snap @@ -21,7 +21,7 @@ "content": [ "sample_1.bgc.gbk:md5,e50e429959e9c4bf0c4b97d9dcd54a08", "sample_2.bgc.gbk:md5,effe3cfc91772eb4e4b50ac46f13a941", - "sample_3.bgc.gbk:md5,c9028aca1282b314d296091e1f0b8e52" + "sample_3.bgc.gbk:md5,41920a93524a1bb32ae1003d69327642" ], "meta": { "nf-test": "0.9.0", From 3ffe6111d826baffca9a21f0948401f55a7c9c5c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 20 Dec 2024 16:55:53 +0100 Subject: [PATCH 055/175] Template update for nf-core/tools version 3.1.0 --- .editorconfig | 4 ++ .github/ISSUE_TEMPLATE/bug_report.yml | 1 - .github/PULL_REQUEST_TEMPLATE.md | 4 +- .github/workflows/download_pipeline.yml | 41 +++++++++++------- .nf-core.yml | 2 +- .prettierignore | 1 + CHANGELOG.md | 2 +- CITATIONS.md | 4 +- LICENSE | 2 +- README.md | 15 ++----- assets/multiqc_config.yml | 4 +- assets/nf-core-funcscan_logo_light.png | Bin 74373 -> 74373 bytes assets/schema_input.json | 2 +- conf/test.config | 4 +- docs/images/nf-core-funcscan_logo_dark.png | Bin 28033 -> 28033 bytes docs/images/nf-core-funcscan_logo_light.png | Bin 24169 -> 24197 bytes docs/output.md | 11 ++--- docs/usage.md | 2 +- nextflow.config | 9 ++-- nextflow_schema.json | 2 +- ro-crate-metadata.json | 41 ++++++++++++------ .../utils_nfcore_funcscan_pipeline/main.nf | 2 +- 22 files changed, 83 insertions(+), 70 deletions(-) diff --git a/.editorconfig b/.editorconfig index 72dda289..6d9b74cc 100644 --- a/.editorconfig +++ b/.editorconfig @@ -31,3 +31,7 @@ indent_size = unset # ignore python and markdown [*.{py,md}] indent_style = unset + +# ignore ro-crate metadata files +[**/ro-crate-metadata.json] +insert_final_newline = unset diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 34300c5d..a16aefdf 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -9,7 +9,6 @@ body: - [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) - [nf-core/funcscan pipeline documentation](https://nf-co.re/funcscan/usage) - - type: textarea id: description attributes: diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index b6e5cebd..565c77f8 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -8,14 +8,14 @@ These are the most common things requested on pull requests (PRs). Remember that PRs should be made against the dev branch, unless you're preparing a pipeline release. -Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) +Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/funcscan/tree/main/.github/CONTRIBUTING.md) --> ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) +- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/main/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core pipelines lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 2576cc0c..13b51e2c 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -28,8 +28,12 @@ env: NXF_ANSI_LOG: false jobs: - download: + configure: runs-on: ubuntu-latest + outputs: + REPO_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPO_LOWERCASE }} + REPOTITLE_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPOTITLE_LOWERCASE }} + REPO_BRANCH: ${{ steps.get_repo_properties.outputs.REPO_BRANCH }} steps: - name: Install Nextflow uses: nf-core/setup-nextflow@v2 @@ -53,22 +57,27 @@ jobs: pip install git+https://github.com/nf-core/tools.git@dev - name: Get the repository name and current branch set as environment variable + id: get_repo_properties run: | - echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> ${GITHUB_ENV} - echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} - echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> ${GITHUB_ENV} + echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> "$GITHUB_OUTPUT" + echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> "$GITHUB_OUTPUT" + echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> "$GITHUB_OUTPUT" - name: Make a cache directory for the container images run: | mkdir -p ./singularity_container_images + download: + runs-on: ubuntu-latest + needs: configure + steps: - name: Download the pipeline env: NXF_SINGULARITY_CACHEDIR: ./singularity_container_images run: | - nf-core pipelines download ${{ env.REPO_LOWERCASE }} \ - --revision ${{ env.REPO_BRANCH }} \ - --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ + nf-core pipelines download ${{ needs.configure.outputs.REPO_LOWERCASE }} \ + --revision ${{ needs.configure.outputs.REPO_BRANCH }} \ + --outdir ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }} \ --compress "none" \ --container-system 'singularity' \ --container-library "quay.io" -l "docker.io" -l "community.wave.seqera.io/library/" \ @@ -76,14 +85,14 @@ jobs: --download-configuration 'yes' - name: Inspect download - run: tree ./${{ env.REPOTITLE_LOWERCASE }} + run: tree ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }} - name: Count the downloaded number of container images id: count_initial run: | image_count=$(ls -1 ./singularity_container_images | wc -l | xargs) echo "Initial container image count: $image_count" - echo "IMAGE_COUNT_INITIAL=$image_count" >> ${GITHUB_ENV} + echo "IMAGE_COUNT_INITIAL=$image_count" >> "$GITHUB_OUTPUT" - name: Run the downloaded pipeline (stub) id: stub_run_pipeline @@ -91,27 +100,27 @@ jobs: env: NXF_SINGULARITY_CACHEDIR: ./singularity_container_images NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + run: nextflow run ./${{needs.configure.outputs.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ needs.configure.outputs.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results - name: Run the downloaded pipeline (stub run not supported) id: run_pipeline - if: ${{ job.steps.stub_run_pipeline.status == failure() }} + if: ${{ steps.stub_run_pipeline.outcome == 'failure' }} env: NXF_SINGULARITY_CACHEDIR: ./singularity_container_images NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -profile test,singularity --outdir ./results + run: nextflow run ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ needs.configure.outputs.REPO_BRANCH }}) -profile test,singularity --outdir ./results - name: Count the downloaded number of container images id: count_afterwards run: | image_count=$(ls -1 ./singularity_container_images | wc -l | xargs) echo "Post-pipeline run container image count: $image_count" - echo "IMAGE_COUNT_AFTER=$image_count" >> ${GITHUB_ENV} + echo "IMAGE_COUNT_AFTER=$image_count" >> "$GITHUB_OUTPUT" - name: Compare container image counts run: | - if [ "${{ env.IMAGE_COUNT_INITIAL }}" -ne "${{ env.IMAGE_COUNT_AFTER }}" ]; then - initial_count=${{ env.IMAGE_COUNT_INITIAL }} - final_count=${{ env.IMAGE_COUNT_AFTER }} + if [ "${{ steps.count_initial.outputs.IMAGE_COUNT_INITIAL }}" -ne "${{ steps.count_afterwards.outputs.IMAGE_COUNT_AFTER }}" ]; then + initial_count=${{ steps.count_initial.outputs.IMAGE_COUNT_INITIAL }} + final_count=${{ steps.count_afterwards.outputs.IMAGE_COUNT_AFTER }} difference=$((final_count - initial_count)) echo "$difference additional container images were \n downloaded at runtime . The pipeline has no support for offline runs!" tree ./singularity_container_images diff --git a/.nf-core.yml b/.nf-core.yml index eb1f60b7..9667ad7a 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -11,4 +11,4 @@ template: name: funcscan org: nf-core outdir: . - version: 2.1.0dev + version: 2.0.0 diff --git a/.prettierignore b/.prettierignore index 437d763d..edd29f01 100644 --- a/.prettierignore +++ b/.prettierignore @@ -10,3 +10,4 @@ testing/ testing* *.pyc bin/ +ro-crate-metadata.json diff --git a/CHANGELOG.md b/CHANGELOG.md index a1d052a9..de392b4c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.1.0dev - [date] +## v2.0.0 - [date] Initial release of nf-core/funcscan, created with the [nf-core](https://nf-co.re/) template. diff --git a/CITATIONS.md b/CITATIONS.md index fd005177..365d4b0a 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -12,9 +12,7 @@ - [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) -> Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. - -- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) +> Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online].- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. diff --git a/LICENSE b/LICENSE index a5c91c03..5df67c3a 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates +Copyright (c) The nf-core/funcscan team Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/README.md b/README.md index 8c207e26..e315bfec 100644 --- a/README.md +++ b/README.md @@ -3,9 +3,7 @@ nf-core/funcscan - - -[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) +[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) @@ -29,15 +27,12 @@ - - -1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/)) -2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) +1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) ## Usage > [!NOTE] -> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. - - - + An extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file. diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index bf128717..7ff9d40a 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. 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"$id": "https://raw.githubusercontent.com/nf-core/funcscan/main/assets/schema_input.json", "title": "nf-core/funcscan pipeline - params.input schema", "description": "Schema for the file provided with params.input", "type": "array", diff --git a/conf/test.config b/conf/test.config index a55b8e32..ece9397d 100644 --- a/conf/test.config +++ b/conf/test.config @@ -25,8 +25,6 @@ params { // Input data // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets // TODO nf-core: Give any required params for the test so that command line flags are not needed - input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' - - // Genome references + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv'// Genome references genome = 'R64-1-1' } diff --git a/docs/images/nf-core-funcscan_logo_dark.png b/docs/images/nf-core-funcscan_logo_dark.png index 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a/docs/output.md +++ b/docs/output.md @@ -12,8 +12,7 @@ The directories listed below will be created in the results directory after the The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: -- [FastQC](#fastqc) - Raw read QC -- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline +- [FastQC](#fastqc) - Raw read QC- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline - [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution ### FastQC @@ -27,9 +26,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d -[FastQC](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/) gives general quality metrics about your sequenced reads. It provides information about the quality score distribution across your reads, per base sequence content (%A/T/G/C), adapter contamination and overrepresented sequences. For further reading and documentation see the [FastQC help pages](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/). - -### MultiQC +[FastQC](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/) gives general quality metrics about your sequenced reads. It provides information about the quality score distribution across your reads, per base sequence content (%A/T/G/C), adapter contamination and overrepresented sequences. For further reading and documentation see the [FastQC help pages](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/).### MultiQC

Output files @@ -43,9 +40,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d [MultiQC](http://multiqc.info) is a visualization tool that generates a single HTML report summarising all samples in your project. Most of the pipeline QC results are visualised in the report and further statistics are available in the report data directory. -Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQC. The pipeline has special steps which also allow the software versions to be reported in the MultiQC output for future traceability. For more information about how to use MultiQC reports, see . - -### Pipeline information +Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQC. The pipeline has special steps which also allow the software versions to be reported in the MultiQC output for future traceability. For more information about how to use MultiQC reports, see .### Pipeline information
Output files diff --git a/docs/usage.md b/docs/usage.md index fe73ac87..f1d3f4b5 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -130,7 +130,7 @@ Several generic profiles are bundled with the pipeline which instruct the pipeli > [!IMPORTANT] > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. -The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to check if your system is suported, please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). +The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to check if your system is supported, please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). Note that multiple profiles can be loaded, for example: `-profile test,docker` - the order of arguments is important! They are loaded in sequence, so later profiles can overwrite earlier profiles. diff --git a/nextflow.config b/nextflow.config index 0691259a..2a19c61e 100644 --- a/nextflow.config +++ b/nextflow.config @@ -273,9 +273,9 @@ manifest { homePage = 'https://github.com/nf-core/funcscan' description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' - defaultBranch = 'master' + defaultBranch = 'main' nextflowVersion = '!>=24.04.2' - version = '2.1.0dev' + version = '2.0.0' doi = '' } @@ -307,7 +307,7 @@ validation { https://doi.org/10.1038/s41587-020-0439-x * Software dependencies - https://github.com/nf-core/funcscan/blob/master/CITATIONS.md + https://github.com/nf-core/funcscan/blob/main/CITATIONS.md """ } summary { @@ -315,3 +315,6 @@ validation { afterText = validation.help.afterText } } + +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' diff --git a/nextflow_schema.json b/nextflow_schema.json index 60a71c78..00d6af6d 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1,6 +1,6 @@ { "$schema": "https://json-schema.org/draft/2020-12/schema", - "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/nextflow_schema.json", + "$id": "https://raw.githubusercontent.com/nf-core/funcscan/main/nextflow_schema.json", "title": "nf-core/funcscan pipeline parameters", "description": "Pipeline for screening for functional components of assembled contigs", "type": "object", diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index 585014ae..fcaff8da 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -21,9 +21,9 @@ { "@id": "./", "@type": "Dataset", - "creativeWorkStatus": "InProgress", - "datePublished": "2024-12-12T11:23:38+00:00", - "description": "

\n \n \n \"nf-core/funcscan\"\n \n

\n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n\n\n1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", + "creativeWorkStatus": "Stable", + "datePublished": "2024-12-20T15:55:51+00:00", + "description": "

\n \n \n \"nf-core/funcscan\"\n \n

[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { "@id": "main.nf" @@ -99,7 +99,7 @@ }, "mentions": [ { - "@id": "#81e54547-4c56-4a55-8ebc-88d7333cd8f9" + "@id": "#e925e8bc-bab9-4e68-995f-97d5732b8fd4" } ], "name": "nf-core/funcscan" @@ -121,14 +121,18 @@ }, { "@id": "main.nf", - "@type": ["File", "SoftwareSourceCode", "ComputationalWorkflow"], + "@type": [ + "File", + "SoftwareSourceCode", + "ComputationalWorkflow" + ], "creator": [ { "@id": "#jfy133@gmail.com" } ], "dateCreated": "", - "dateModified": "2024-12-12T11:23:38Z", + "dateModified": "2024-12-20T16:55:51Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -149,16 +153,25 @@ "screening", "secondary-metabolites" ], - "license": ["MIT"], - "name": ["nf-core/funcscan"], + "license": [ + "MIT" + ], + "name": [ + "nf-core/funcscan" + ], "programmingLanguage": { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow" }, "sdPublisher": { "@id": "https://nf-co.re/" }, - "url": ["https://github.com/nf-core/funcscan", "https://nf-co.re/funcscan/dev/"], - "version": ["2.1.0dev"] + "url": [ + "https://github.com/nf-core/funcscan", + "https://nf-co.re/funcscan/2.0.0/" + ], + "version": [ + "2.0.0" + ] }, { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow", @@ -173,11 +186,11 @@ "version": "!>=24.04.2" }, { - "@id": "#81e54547-4c56-4a55-8ebc-88d7333cd8f9", + "@id": "#e925e8bc-bab9-4e68-995f-97d5732b8fd4", "@type": "TestSuite", "instance": [ { - "@id": "#9b92794c-5ba0-4816-8b18-0346b8e4fefd" + "@id": "#f94431b7-7ddb-4913-90ae-af0a4f960090" } ], "mainEntity": { @@ -186,7 +199,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#9b92794c-5ba0-4816-8b18-0346b8e4fefd", + "@id": "#f94431b7-7ddb-4913-90ae-af0a4f960090", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", @@ -321,4 +334,4 @@ "name": "James Fellows Yates" } ] -} +} \ No newline at end of file diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5693c827..0d5d68a6 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -117,7 +117,7 @@ workflow PIPELINE_COMPLETION { main: summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") def multiqc_reports = multiqc_report.toList() - + // // Completion email and summary // From 5d64dd911cec1838b9e1b03615ed3fc53a2ab5dc Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 20 Dec 2024 17:01:22 +0100 Subject: [PATCH 056/175] Template update for nf-core/tools version 3.1.1 --- .nf-core.yml | 2 +- ro-crate-metadata.json | 12 ++++++------ 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/.nf-core.yml b/.nf-core.yml index 9667ad7a..31d1c17b 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,6 +1,6 @@ lint: actions_ci: false -nf_core_version: 3.1.0 +nf_core_version: 3.1.1 repository_type: pipeline template: author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index fcaff8da..3f67007a 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -22,7 +22,7 @@ "@id": "./", "@type": "Dataset", "creativeWorkStatus": "Stable", - "datePublished": "2024-12-20T15:55:51+00:00", + "datePublished": "2024-12-20T16:01:20+00:00", "description": "

\n \n \n \"nf-core/funcscan\"\n \n

[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { @@ -99,7 +99,7 @@ }, "mentions": [ { - "@id": "#e925e8bc-bab9-4e68-995f-97d5732b8fd4" + "@id": "#4c661451-7e3e-44e5-9c60-1163324cf072" } ], "name": "nf-core/funcscan" @@ -132,7 +132,7 @@ } ], "dateCreated": "", - "dateModified": "2024-12-20T16:55:51Z", + "dateModified": "2024-12-20T17:01:20Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -186,11 +186,11 @@ "version": "!>=24.04.2" }, { - "@id": "#e925e8bc-bab9-4e68-995f-97d5732b8fd4", + "@id": "#4c661451-7e3e-44e5-9c60-1163324cf072", "@type": "TestSuite", "instance": [ { - "@id": "#f94431b7-7ddb-4913-90ae-af0a4f960090" + "@id": "#77e97a37-fd48-4a1a-9bdd-53ed807cb1e2" } ], "mainEntity": { @@ -199,7 +199,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#f94431b7-7ddb-4913-90ae-af0a4f960090", + "@id": "#77e97a37-fd48-4a1a-9bdd-53ed807cb1e2", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", From deb9ac855a92321bcbf0153e302d8ac89e7bcdcc Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 20 Dec 2024 18:17:15 +0100 Subject: [PATCH 057/175] Fix ampir nf.test + increase antismashdownloaddatabases time --- conf/base.config | 1 + tests/test_preannotated.nf.test | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/conf/base.config b/conf/base.config index d6e451de..68f87c98 100644 --- a/conf/base.config +++ b/conf/base.config @@ -156,6 +156,7 @@ process { withName: ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { memory = { 4.GB * task.attempt } cpus = 1 + time = { 2.h * task.attempt } } withName: DEEPBGC_DOWNLOAD { diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index f13676b8..144916c8 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -27,7 +27,7 @@ nextflow_pipeline { path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa"), path("$outputDir/amp/ampir/sample_3/sample_3.ampir.tsv").text.contains("IPELEMRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), - path("$outputDir/amp/ampir/sample_3/sample_3.ampir.faa") + path("$outputDir/amp/ampir/sample_3/sample_3.ampir.faa").text.contains(">NODE_882919_length_258_cov_0.935961_1 # 149 # 256 # -1 # ID=") ).match("ampir") }, // AMPlify From 96bded251bbb6722fbbd0bc052a217afbaad4983 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 23 Dec 2024 11:00:43 +0100 Subject: [PATCH 058/175] Add `compressed` flag as ext.args to mmseqs modules --- conf/modules.config | 10 +++++++++- nextflow.config | 8 ++++---- nextflow_schema.json | 14 ++++++++------ 3 files changed, 21 insertions(+), 11 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index d4e473d2..3e331c3c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -41,7 +41,8 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, ] ext.args = [ - params.taxa_classification_mmseqs_db_savetmp ? "" : "--remove-tmp-files" + params.taxa_classification_mmseqs_db_savetmp ? "" : "--remove-tmp-files", + "--compressed ${params.taxa_classification_mmseqs_compressed}" ].join(' ').trim() } @@ -52,6 +53,9 @@ process { enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, ] + ext.args = [ + "--compressed ${params.taxa_classification_mmseqs_compressed}" + ].join(' ').trim() } withName: MMSEQS_TAXONOMY { @@ -70,6 +74,7 @@ process { "--orf-filter-s ${params.taxa_classification_mmseqs_taxonomy_orffilters}", "--lca-mode ${params.taxa_classification_mmseqs_taxonomy_lcamode}", "--vote-mode ${params.taxa_classification_mmseqs_taxonomy_votemode}", + "--compressed ${params.taxa_classification_mmseqs_compressed}" ].join(' ').trim() } @@ -81,6 +86,9 @@ process { pattern: "*.tsv", saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, ] + ext.args = [ + "--compressed ${params.taxa_classification_mmseqs_compressed}" + ].join(' ').trim() } withName: SEQKIT_SEQ { diff --git a/nextflow.config b/nextflow.config index 8a700a13..85914230 100644 --- a/nextflow.config +++ b/nextflow.config @@ -38,6 +38,7 @@ params { // Taxonomy classification options run_taxa_classification = false taxa_classification_tool = 'mmseqs2' + taxa_classification_mmseqs_compressed = 0 taxa_classification_mmseqs_db = null taxa_classification_mmseqs_db_id = 'Kalamari' @@ -174,12 +175,11 @@ params { arg_skip_deeparg = false arg_deeparg_db = null - arg_deeparg_db_version = 2 - // Make sure to update on module version bump! + arg_deeparg_db_version = 2 // Make sure to update on module version bump! arg_deeparg_model = 'LS' arg_deeparg_minprob = 0.8 arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1E-10 + arg_deeparg_alignmentevalue = 1e-10 arg_deeparg_alignmentoverlap = 0.8 arg_deeparg_numalignmentsperentry = 1000 @@ -229,7 +229,7 @@ params { bgc_skip_gecco = false bgc_gecco_cds = 3 bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 1E-9 + bgc_gecco_pfilter = 0.000000001 bgc_gecco_edgedistance = 0 bgc_gecco_mask = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 4ba539bd..b5fea956 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -86,6 +86,14 @@ "help_text": "This flag specifies which tool for taxonomic classification should be activated. At the moment only 'MMseqs2' is incorporated in the pipeline.", "description": "Specifies the tool used for taxonomic classification.", "fa_icon": "fas fa-tools" + }, + "taxa_classification_mmseqs_compressed": { + "type": "integer", + "default": 0, + "enum": [0, 1], + "help_text": "To compress MMseqs2 output files, choose 1, otherwise leave to 0. Compressing output files can lead to errors when the output is actually empty. In that case, just leave this parameter to default. More details can be found in the [documentation (GitHub)](https://github.com/soedinglab/MMseqs2?tab=readme-ov-file#memory-requirements).\n\n> Modifies tool parameter(s):\n> - mmseqs createdb --compressed <0|1>\n> - mmseqs createtsv --compressed <0|1>\n> - mmseqs databases --compressed <0|1>\n> - mmseqs taxonomy --compressed <0|1>", + "description": "If MMseqs2 is chosen as taxonomic classification tool: Specifies if the output of all MMseqs2 subcommands shall be compressed.", + "fa_icon": "fas fa-file-archive" } }, "fa_icon": "fas fa-tag" @@ -1531,12 +1539,6 @@ "description": "Base URL or local path to location of pipeline test dataset files", "default": "https://raw.githubusercontent.com/nf-core/test-datasets/", "hidden": true - }, - "trace_report_suffix": { - "type": "string", - "fa_icon": "far calendar", - "description": "Suffix to add to the trace report filename. Default is the date and time in the format yyyy-MM-dd_HH-mm-ss.", - "hidden": true } } } From 8b44ed56991428ea8987a22259269e0f392b62e2 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 8 Jan 2025 08:17:33 +0100 Subject: [PATCH 059/175] remove comments and fix Interproscan subworkflow --- conf/base.config | 2 +- conf/modules.config | 10 ++-- nextflow.config | 4 +- nextflow_schema.json | 95 +++++++++++++++++++++------------- subworkflows/local/amp.nf | 17 ------ subworkflows/local/function.nf | 29 ++++++++--- workflows/funcscan.nf | 8 +-- 7 files changed, 89 insertions(+), 76 deletions(-) diff --git a/conf/base.config b/conf/base.config index 7c1362ec..09613474 100644 --- a/conf/base.config +++ b/conf/base.config @@ -233,7 +233,7 @@ process { withName: INTERPROSCAN_DATABASE { memory = { 6.GB * task.attempt } - time = { 4.h * task.attempt } + time = { 4.h * task.attempt } // Download might take longer with some Bandwidth! cpus = { 6 * task.attempt } } diff --git a/conf/modules.config b/conf/modules.config index 1793f019..91953e43 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -99,7 +99,7 @@ process { withName: SEQKIT_SEQ_FILTER { ext.prefix = { "${meta.id}_cleaned.faa" } publishDir = [ - path: { "${params.outdir}/function/interproscan" }, + path: { "${params.outdir}/function/interproscan/" }, mode: params.publish_dir_mode, enabled: { params.run_function_interproscan }, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -111,7 +111,7 @@ process { withName: INTERPROSCAN_DATABASE { publishDir = [ - path: { "${params.outdir}/databases/interproscan" }, + path: { "${params.outdir}/databases/interproscan/" }, mode: params.publish_dir_mode, enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -119,11 +119,11 @@ process { } withName: INTERPROSCAN { - ext.prefix = { "${meta.id}_interproscan.faa" } // add .tsv -- i tested it but it now saves it correctly as *faa.tsv which is what ampcombi requires -check! + ext.prefix = { "${meta.id}_interproscan.faa" } publishDir = [ path: { "${params.outdir}/function/interproscan/" }, mode: params.publish_dir_mode, - enabled: params.run_function_interproscan, // SHould also be with save_annotation activated?! + enabled: params.run_function_interproscan, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -715,7 +715,7 @@ process { withName: AMP_DATABASE_DOWNLOAD { publishDir = [ - path: { "${params.outdir}/databases/${params.amp_ampcombi_db}" }, + path: { "${params.outdir}/databases/" }, mode: params.publish_dir_mode, enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, diff --git a/nextflow.config b/nextflow.config index ed1ae551..b9728bfc 100644 --- a/nextflow.config +++ b/nextflow.config @@ -103,8 +103,8 @@ params { // Function classification options run_function_interproscan = false - function_interproscan_db = '/Net/Groups/ccdata/databases/interproscan_5.67-99.0/'//null - change that in interproscan_download.nf - function_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz'//change to the newest version tested with AMP: http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz + function_interproscan_db = null + function_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz' function_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' function_interproscan_enableprecalc = false function_interproscan_enableresidueannot = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 765fc3e7..c9645ac4 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -153,14 +153,14 @@ }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "number", - "default": 5, + "default": 5.0, "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `-s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "number", - "default": 2, + "default": 2.0, "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-history" @@ -508,6 +508,53 @@ }, "fa_icon": "fas fa-file-signature" }, + "function_interproscan": { + "title": "Function: INTERPROSCAN", + "type": "object", + "description": "Functionally annotates all annotated coding regions.", + "default": "", + "properties": { + "run_function_interproscan": { + "type": "boolean", + "description": "Activates the functional annotation of annotated coding regions.", + "help_text": "Activates the annotation of annotated coding regions using [InterProScan](https://github.com/ebi-pf-team/interproscan). These annotate the locus tags to protein and domain levels according to the InterPro database. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html)." + }, + "function_interproscan_db_url": { + "type": "string", + "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz", + "help_text": "This allows the user to change the default InterProScan version for coding region functional annotation, which allows for the latest release usage. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", + "description": "Change the database version used for annotation." + }, + "function_interproscan_db": { + "type": "string", + "default": "/Net/Groups/ccdata/databases/interproscan_5.67-99.0/", + "help_text": "Use this to supply the path to a pre- downloaded InterProScan database. This can be any unziped InterProScan version. By default the database version '5.67-99.0' is downloaded. \n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", + "description": "Path to pre-downloaded database." + }, + "function_interproscan_applications": { + "type": "string", + "default": "PANTHER,ProSiteProfiles,ProSitePatterns,Pfam", + "help_text": "Assigns the database /s to be used to annotate the coding regions annotated during the 'ANNOTATION' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. \n\nNOTE: Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`", + "description": "Assigns the database /s to be used to annotate the coding regions." + }, + "function_interproscan_enableprecalc": { + "type": "boolean", + "help_text": "This decreases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", + "description": "Pre-calculates residue mutual matches." + }, + "function_interproscan_enableresidueannot": { + "type": "boolean", + "help_text": "This removes the residue annotation from the final XML and JSON output files, which we do not supply as output files from InerProScan. This is by default turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", + "description": "Enable residue annotation in XML and JSON files." + }, + "function_interproscan_disableresidueannottsv": { + "type": "boolean", + "help_text": "This disables the addition of the annotations assigned according to the databases activated to the final `_interproscan.tsv` file. Turning this ON will remove the annotations from the final table. We don't recommend turning this ON to ensure a successful run. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--enable-tsv-residue-annot`\n", + "description": "Removes annotations from TSV file." + } + }, + "help_text": "This subworkflow adds functional information to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow. " + }, "database_downloading_options": { "title": "Database downloading options", "type": "object", @@ -655,7 +702,7 @@ }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 5, + "default": 5.0, "description": "Remove all DRAMP annotations that have an e-value greater than this value.", "help_text": "This e-value is used as a cut-off for the annotations from the internal Diamond alignment step (against the DRAMP database by default). Any e-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" @@ -726,14 +773,14 @@ "properties": { "amp_ampcombi_cluster_covmode": { "type": "number", - "default": 0, + "default": 0.0, "description": "MMseqs2 coverage mode.", "help_text": "This assigns the coverage mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", "fa_icon": "far fa-circle" }, "amp_ampcombi_cluster_sensitivity": { "type": "number", - "default": 4, + "default": 4.0, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-arrows-alt-h" @@ -747,7 +794,7 @@ }, "amp_ampcombi_cluster_mode": { "type": "number", - "default": 1, + "default": 1.0, "description": "MMseqs2 clustering mode.", "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" @@ -795,7 +842,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -1572,6 +1619,9 @@ { "$ref": "#/$defs/annotation_pyrodigal" }, + { + "$ref": "#/$defs/function_interproscan" + }, { "$ref": "#/$defs/database_downloading_options" }, @@ -1635,34 +1685,5 @@ { "$ref": "#/$defs/generic_options" } - ], - "properties": { - "run_function_interproscan": { - "type": "boolean", - "description": "Activates the functional annotation of annotated coding regions.", - "help_text": "Activates the annotation of annotated coding regions using [InterProScan](https://github.com/ebi-pf-team/interproscan). These annotate the locus tags to protein and domain levels according to the InterPro database. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html)." - }, - "function_interproscan_applications": { - "type": "string", - "default": "PANTHER,ProSiteProfiles,ProSitePatterns,Pfam", - "help_text": "Assigns the database /s to be used to annotate the coding regions annotated during the 'Annotaton' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`" - }, - "function_interproscan_enableprecalc": { - "type": "boolean" - }, - "function_interproscan_enableresidueannot": { - "type": "boolean" - }, - "function_interproscan_disableresidueannottsv": { - "type": "boolean" - }, - "function_interproscan_db": { - "type": "string", - "default": "/Net/Groups/ccdata/databases/interproscan_5.67-99.0/" - }, - "function_interproscan_db_url": { - "type": "string", - "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz" - } - } + ] } diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index ea19291f..316b944d 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -114,23 +114,6 @@ workflow AMP { interpro: it [4] } - // INTERPROSCAN INPUT CHECK - // // Check if tsv_interpro is empty, if not empty update the params.dynamic_extra_ergs and if empty dont update that and continue the commands - // // dynamik arg - // ampcombi_parse_optional_args = tsvs_interpro - // .map { meta, file -> - // "--interproscan_input ${file}" - // } - // // pass dynamik arg - // ampcombi_parse_optional_args - // .first() - // .ifEmpty {} // just silently skip if empty - // .subscribe { dynamik_arg -> // terminal, consumes value - // // log.info "Resolved dynamic argument: ${dynamik_arg}" // only for debugging - // params.dynamic_extra_args = dynamik_arg - // } - // // Pass combined args to ext.args in modules.config - if ( params.amp_ampcombi_db != null ) { AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, params.amp_ampcombi_db, ch_input_for_ampcombi.interpro ) } else { diff --git a/subworkflows/local/function.nf b/subworkflows/local/function.nf index 5861960c..4e08bf08 100644 --- a/subworkflows/local/function.nf +++ b/subworkflows/local/function.nf @@ -2,37 +2,50 @@ RUN FUNCTIONAL CLASSIFICATION */ -include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' include { INTERPROSCAN_DATABASE } from '../../modules/local/interproscan_download' +include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' workflow FUNCTION { take: faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) main: - ch_versions = Channel.empty() - ch_interproscan_tsv = Channel.empty() - ch_interproscan_db = Channel.empty() + ch_versions = Channel.empty() + ch_interproscan_tsv = Channel.empty() + ch_interproscan_db = Channel.empty() + ch_interproscan_tsv_modified = Channel.empty() - ch_faa_for_interproscan = faas + ch_faa_for_interproscan = faas if ( params.function_interproscan_db != null ) { ch_interproscan_db = Channel .fromPath( params.function_interproscan_db ) - .first() // i dont know if this is required!!!? + .first() } else { INTERPROSCAN_DATABASE ( params.function_interproscan_db_url ) ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) } - //INTERPROSCAN( ch_faa_for_interproscan, [] ) INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) ch_interproscan_tsv = ch_interproscan_tsv.mix(INTERPROSCAN.out.tsv) + // Current INTERPROSCAN version 5.59_91.0 only includes 13 columns and not 15 which ampcombi expects, so we added them here + ch_interproscan_tsv_modified = INTERPROSCAN.out.tsv + .map { meta, tsv_path -> + def modified_tsv_path = "${workflow.workDir}/tmp/${meta.id}_interproscan.faa.tsv" + + def modified_tsv_content = new File(tsv_path.toString()) + .readLines() + .collect { line -> (line.split('\t') + ['NA', 'NA']).join('\t') } + + new File(modified_tsv_path).text = modified_tsv_content.join('\n') + [meta, file(modified_tsv_path)] + } + ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) emit: versions = ch_versions - tsv = ch_interproscan_tsv // channel: [ val(meta), tsv ] + tsv = ch_interproscan_tsv_modified // channel: [ val(meta), tsv ] } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index f6d248b8..1a587b80 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -218,15 +218,13 @@ workflow FUNCSCAN { !file.isEmpty() }, ch_taxonomy_tsv, - //ch_prepped_input.gbks ch_prepped_input.gbks, ch_interproscan_tsv.filter { meta, file -> if (file != [] && file.isEmpty()) { log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") } - //file !file.isEmpty() - },//.collect() + }, ) ch_versions = ch_versions.mix(AMP.out.versions) } @@ -245,15 +243,13 @@ workflow FUNCSCAN { } !file.isEmpty() }, - //ch_prepped_input.gbks ch_prepped_input.gbks, ch_interproscan_tsv.filter { meta, file -> if (file != [] && file.isEmpty()) { log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") } - //file !file.isEmpty() - },//.collect() + }, ) ch_versions = ch_versions.mix(AMP.out.versions) } From ed81b0b715f26cf3c64c93149d28418fe1a1438a Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 8 Jan 2025 07:30:39 +0000 Subject: [PATCH 060/175] [automated] Fix code linting --- CHANGELOG.md | 14 +++++++------- CITATIONS.md | 2 +- docs/output.md | 1 + docs/usage.md | 8 +++++--- 4 files changed, 14 insertions(+), 11 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 69d51498..44be2dbe 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,19 +12,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#428](https://github.com/nf-core/funcscan/pull/XXX) Added InterProScan annotation workflow to the pipeline. The results are coupled to AMPcombi final table. (by @darcy220606) - ### `Fixed` - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) ### `Dependencies` -| Tool | Previous version | New version | -| -------- | ---------------- | ----------- | -| AMPcombi | 0.2.2 | 2.0.1 | -| Macrel | 1.2.0 | 1.4.0 | -| MultiQC | 1.24.0 | 1.25.1 | -| InterProScan | - | 5.59_91.0 | + +| Tool | Previous version | New version | +| ------------ | ---------------- | ----------- | +| AMPcombi | 0.2.2 | 2.0.1 | +| Macrel | 1.2.0 | 1.4.0 | +| MultiQC | 1.24.0 | 1.25.1 | +| InterProScan | - | 5.59_91.0 | ### `Deprecated` diff --git a/CITATIONS.md b/CITATIONS.md index c80d84fc..91cab07c 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -72,7 +72,7 @@ - [InterPro](https://doi.org/10.1093/nar/gkaa977) - >Blum, M., Chang, H-Y., Chuguransky, S., Grego, T., Kandasaamy, S., Mitchell, A., Nuka, G., Paysan-Lafosse, T., Qureshi, M., Raj, S., Richardson, L., Salazar, G.A., Williams, L., Bork, P., Bridge, A., Gough, J., Haft, D.H., Letunic, I., Marchler-Bauer, A., Mi, H., Natale, D.A., Necci, M., Orengo, C.A., Pandurangan, A.P., Rivoire, C., Sigrist, C.A., Sillitoe, I., Thanki, N., Thomas, P.D., Tosatto, S.C.E, Wu, C.H., Bateman, A., Finn, R.D. (2021) The InterPro protein families and domains database: 20 years on, Nucleic Acids Research, 49(D1), D344–D354.[DOI: 10.1093/nar/gkaa977](https://doi.org/10.1093/nar/gkaa977). + > Blum, M., Chang, H-Y., Chuguransky, S., Grego, T., Kandasaamy, S., Mitchell, A., Nuka, G., Paysan-Lafosse, T., Qureshi, M., Raj, S., Richardson, L., Salazar, G.A., Williams, L., Bork, P., Bridge, A., Gough, J., Haft, D.H., Letunic, I., Marchler-Bauer, A., Mi, H., Natale, D.A., Necci, M., Orengo, C.A., Pandurangan, A.P., Rivoire, C., Sigrist, C.A., Sillitoe, I., Thanki, N., Thomas, P.D., Tosatto, S.C.E, Wu, C.H., Bateman, A., Finn, R.D. (2021) The InterPro protein families and domains database: 20 years on, Nucleic Acids Research, 49(D1), D344–D354.[DOI: 10.1093/nar/gkaa977](https://doi.org/10.1093/nar/gkaa977). - [InterProScan](https://doi.org/10.1093/bioinformatics/btu031) diff --git a/docs/output.md b/docs/output.md index 353640f0..696d335e 100644 --- a/docs/output.md +++ b/docs/output.md @@ -227,6 +227,7 @@ Output Summaries: [InterProScan](#interproscan) #### InterProScan +
Output files diff --git a/docs/usage.md b/docs/usage.md index e85d0230..5459fb87 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -134,11 +134,13 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline ``` ### InterProScan + [InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only functional classification tool that gives a snapshot of the protein families and domains for each coding region. By runnning this tool `--run_function_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared. This can be changed by downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and the path to the folder assigned. - ```bash - --function_interproscan_db 'path/to/InterPro_directory/' - ``` +```bash +--function_interproscan_db 'path/to/InterPro_directory/' +``` + :::info By default the databases used to assign the nearest protein domain is set as `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. An addition of other application to the list, does not guarantee that the results will be integrated correctly within `AMPcombi`. ::: From 0340ba93acead66fc76a1c1fd7d00ab987791a86 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 8 Jan 2025 08:35:24 +0100 Subject: [PATCH 061/175] fix linting issues --- nextflow_schema.json | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index c9645ac4..4028d21e 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -521,13 +521,12 @@ }, "function_interproscan_db_url": { "type": "string", - "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.59-91.0/interproscan-5.59-91.0-64-bit.tar.gz", + "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz", "help_text": "This allows the user to change the default InterProScan version for coding region functional annotation, which allows for the latest release usage. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", "description": "Change the database version used for annotation." }, "function_interproscan_db": { "type": "string", - "default": "/Net/Groups/ccdata/databases/interproscan_5.67-99.0/", "help_text": "Use this to supply the path to a pre- downloaded InterProScan database. This can be any unziped InterProScan version. By default the database version '5.67-99.0' is downloaded. \n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", "description": "Path to pre-downloaded database." }, From 7e1f164a0028b0e96f710a6423ccf6fb2ef08219 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 8 Jan 2025 12:05:09 +0100 Subject: [PATCH 062/175] fix ampcombi when only one file passes parsetables --- subworkflows/local/amp.nf | 14 +++++++++++--- workflows/funcscan.nf | 1 - 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 316b944d..b50aacd0 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -29,7 +29,7 @@ workflow AMP { ch_ampcombi_summaries = Channel.empty() ch_macrel_faa = Channel.empty() ch_ampcombi_complete = Channel.empty() - ch_ampcombi_for_cluster = Channel.empty() + ch_ampcombi_summaries = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution @@ -114,6 +114,7 @@ workflow AMP { interpro: it [4] } + // AMPCOMBI2::PARSETABLES if ( params.amp_ampcombi_db != null ) { AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, params.amp_ampcombi_db, ch_input_for_ampcombi.interpro ) } else { @@ -125,13 +126,20 @@ workflow AMP { ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() + ch_ampcombi_summaries_count = ch_ampcombi_summaries.map{ it.size() } - AMPCOMBI2_COMPLETE ( ch_ampcombi_summaries ) + // AMPCOMBI2::COMPLETE + ch_more_than_one = ch_ampcombi_summaries_count.filter { it > 1 }.map { ch_ampcombi_summaries } + AMPCOMBI2_COMPLETE(ch_more_than_one) ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) - ch_ampcombi_complete = AMPCOMBI2_COMPLETE.out.tsv .filter { file -> file.countLines() > 1 } + ch_ampcombi_summaries_count.filter { it < 2 }.subscribe { count -> + log.warn("[nf-core/funcscan] AMPCOMBI2: $count file passed AMPCOMBI2:parsetables. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") + } + + // AMPCOMBI2::CLUSTER if ( ch_ampcombi_complete != null ) { AMPCOMBI2_CLUSTER ( ch_ampcombi_complete ) ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1a587b80..6e47e55b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -195,7 +195,6 @@ workflow FUNCSCAN { ch_input_for_function ) ch_versions = ch_versions.mix(FUNCTION.out.versions) - //ch_interproscan_tsv = FUNCTION.out.tsv.map{ it[1] }.collect() ch_interproscan_tsv = FUNCTION.out.tsv } else { ch_interproscan_tsv = Channel.empty() From 5be17ef13fe0a0b58ea994da10b12a32f883dc3a Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 9 Jan 2025 13:05:03 +0100 Subject: [PATCH 063/175] fix ampcombi2 wo interproscan --- subworkflows/local/amp.nf | 23 ++++++++-------- workflows/funcscan.nf | 58 +++++++++++++++++++++++++++++++++------ 2 files changed, 61 insertions(+), 20 deletions(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index b50aacd0..21df3fbb 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -26,10 +26,9 @@ workflow AMP { main: ch_versions = Channel.empty() ch_ampresults_for_ampcombi = Channel.empty() - ch_ampcombi_summaries = Channel.empty() ch_macrel_faa = Channel.empty() - ch_ampcombi_complete = Channel.empty() ch_ampcombi_summaries = Channel.empty() + ch_ampcombi_complete = null // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution @@ -126,17 +125,17 @@ workflow AMP { ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() - ch_ampcombi_summaries_count = ch_ampcombi_summaries.map{ it.size() } - - // AMPCOMBI2::COMPLETE - ch_more_than_one = ch_ampcombi_summaries_count.filter { it > 1 }.map { ch_ampcombi_summaries } - AMPCOMBI2_COMPLETE(ch_more_than_one) - ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) - ch_ampcombi_complete = AMPCOMBI2_COMPLETE.out.tsv + + // AMPCOMBI2::PARSETABLES + ch_summary_count = ch_ampcombi_summaries.map { it.size() }.sum() + + if ( ch_summary_count == 0 || ch_summary_count == 1 ) { + log.warn("[nf-core/funcscan] AMPCOMBI2: ${ch_summary_count} file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") + } else { + AMPCOMBI2_COMPLETE(ch_ampcombi_summaries) + ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) + ch_ampcombi_complete = AMPCOMBI2_COMPLETE.out.tsv .filter { file -> file.countLines() > 1 } - - ch_ampcombi_summaries_count.filter { it < 2 }.subscribe { count -> - log.warn("[nf-core/funcscan] AMPCOMBI2: $count file passed AMPCOMBI2:parsetables. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") } // AMPCOMBI2::CLUSTER diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 6e47e55b..b48655a5 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -195,11 +195,43 @@ workflow FUNCSCAN { ch_input_for_function ) ch_versions = ch_versions.mix(FUNCTION.out.versions) - ch_interproscan_tsv = FUNCTION.out.tsv + // ch_interproscan_tsv = FUNCTION.out.tsv + //} else { + // ch_interproscan_tsv = Channel.empty() + // //ch_interproscan_tsv = ch_prepped_input.faas.map { meta, _ -> [meta, []] } + //} + + //if (params.run_function_interproscan) { + // def filtered_faas = ch_prepped_input.faas.filter { meta, file -> + // if (file != [] && file.isEmpty()) { + // log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") + // } + // !file.isEmpty() + // } + // SEQKIT_SEQ_FILTER(filtered_faas) + // ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) + // ch_input_for_function = SEQKIT_SEQ_FILTER.out.fastx +// + // FUNCTION( + // ch_input_for_function + // ) + // ch_versions = ch_versions.mix(FUNCTION.out.versions) + + ch_interproscan_tsv = FUNCTION.out.tsv.map { meta, file -> + if (file == [] || file.isEmpty()) { + log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. Passing empty file for ${meta.id}.") + [meta, []] + } else { + [meta, file] + } + } } else { - ch_interproscan_tsv = Channel.empty() + ch_interproscan_tsv = ch_prepped_input.faas.map { meta, _ -> + [meta, []] + } } + /* SCREENING */ @@ -218,12 +250,22 @@ workflow FUNCSCAN { }, ch_taxonomy_tsv, ch_prepped_input.gbks, - ch_interproscan_tsv.filter { meta, file -> - if (file != [] && file.isEmpty()) { - log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") - } - !file.isEmpty() - }, + //ch_interproscan_tsv.filter { meta, file -> + //if (file != [] && file.isEmpty()) { + // log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") + //} + // !file.isEmpty() + //}, + //TODO!!!! AMPCOMBI is not running and interproscan is not turned on!!! FIX! + //ch_interproscan_tsv.filter { meta, file -> + //if (file == [] || file.isEmpty()) { + // log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") + // [meta, file] + //} else { + // [meta, file] + // } + //}, + ch_interproscan_tsv ) ch_versions = ch_versions.mix(AMP.out.versions) } From b782b54a45cc39eee8c1ba1e99893e4fe5ba7d84 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 9 Jan 2025 13:35:20 +0100 Subject: [PATCH 064/175] clean up comments --- workflows/funcscan.nf | 43 +------------------------------------------ 1 file changed, 1 insertion(+), 42 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index b48655a5..6becdd5a 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -195,27 +195,6 @@ workflow FUNCSCAN { ch_input_for_function ) ch_versions = ch_versions.mix(FUNCTION.out.versions) - // ch_interproscan_tsv = FUNCTION.out.tsv - //} else { - // ch_interproscan_tsv = Channel.empty() - // //ch_interproscan_tsv = ch_prepped_input.faas.map { meta, _ -> [meta, []] } - //} - - //if (params.run_function_interproscan) { - // def filtered_faas = ch_prepped_input.faas.filter { meta, file -> - // if (file != [] && file.isEmpty()) { - // log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") - // } - // !file.isEmpty() - // } - // SEQKIT_SEQ_FILTER(filtered_faas) - // ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) - // ch_input_for_function = SEQKIT_SEQ_FILTER.out.fastx -// - // FUNCTION( - // ch_input_for_function - // ) - // ch_versions = ch_versions.mix(FUNCTION.out.versions) ch_interproscan_tsv = FUNCTION.out.tsv.map { meta, file -> if (file == [] || file.isEmpty()) { @@ -250,21 +229,6 @@ workflow FUNCSCAN { }, ch_taxonomy_tsv, ch_prepped_input.gbks, - //ch_interproscan_tsv.filter { meta, file -> - //if (file != [] && file.isEmpty()) { - // log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") - //} - // !file.isEmpty() - //}, - //TODO!!!! AMPCOMBI is not running and interproscan is not turned on!!! FIX! - //ch_interproscan_tsv.filter { meta, file -> - //if (file == [] || file.isEmpty()) { - // log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") - // [meta, file] - //} else { - // [meta, file] - // } - //}, ch_interproscan_tsv ) ch_versions = ch_versions.mix(AMP.out.versions) @@ -285,12 +249,7 @@ workflow FUNCSCAN { !file.isEmpty() }, ch_prepped_input.gbks, - ch_interproscan_tsv.filter { meta, file -> - if (file != [] && file.isEmpty()) { - log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. No InterProScan classifications will be added in the final table: ${meta.id}") - } - !file.isEmpty() - }, + ch_interproscan_tsv ) ch_versions = ch_versions.mix(AMP.out.versions) } From e58b322d5bfe749ab7777f538e5b7b723914f67c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 9 Jan 2025 14:06:58 +0100 Subject: [PATCH 065/175] fix linting --- modules/local/interproscan_download.nf | 3 +-- subworkflows/local/amp.nf | 4 ++-- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/modules/local/interproscan_download.nf b/modules/local/interproscan_download.nf index 170f8278..1921305a 100644 --- a/modules/local/interproscan_download.nf +++ b/modules/local/interproscan_download.nf @@ -1,7 +1,6 @@ process INTERPROSCAN_DATABASE { tag "interproscan_database_download" - //label 'process_medium' - //TODO DOnt forget to change the link to the db :: the version optimized to AMPcombi + label 'process_medium' conda "conda-forge::sed=4.7" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 21df3fbb..77665f28 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -125,10 +125,10 @@ workflow AMP { ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() - + // AMPCOMBI2::PARSETABLES ch_summary_count = ch_ampcombi_summaries.map { it.size() }.sum() - + if ( ch_summary_count == 0 || ch_summary_count == 1 ) { log.warn("[nf-core/funcscan] AMPCOMBI2: ${ch_summary_count} file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") } else { From 7abbb1456dbb6725c451d16691078c7310885a1d Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 09:17:10 +0100 Subject: [PATCH 066/175] fix merge taxonomy scripts and outputs --- bin/merge_taxonomy.py | 137 ++++++++++++++++++++++++++++++------------ 1 file changed, 98 insertions(+), 39 deletions(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 44eed31a..d492e4b4 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -3,7 +3,7 @@ # Written by Anan Ibrahim and released under the MIT license. # See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. # Date: March 2024 -# Version: 0.1.0 +# Version: 0.1.1 # Required modules import sys @@ -12,7 +12,7 @@ import numpy as np import argparse -tool_version = "0.1.0" +tool_version = "0.1.1" ######################################### # TOP LEVEL: AMPCOMBI ######################################### @@ -66,6 +66,15 @@ # TAXONOMY ######################################### def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + """_summary_ + Reformats the taxonomy files and joins them in a list to be passed on to the tools functions + + Args: + mmseqs_taxonomy (tsv): mmseqs output file per sample + + Returns: + data frame: reformated tables + """ mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) # remove the lineage column mmseqs2_df.drop('lineage', axis=1, inplace=True) @@ -85,7 +94,19 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): # FUNCTION: AMPCOMBI ######################################### def ampcombi_taxa(args): - merged_df = pd.DataFrame() + """_summary_ + Merges AMPcombi tool output with taxonomy information. + + Parameters: + ---------- + args: + Contains arguments for AMPcombi file path (`amp`) and list of taxonomy file paths (`taxa1`). + + Outputs: + ------- + Creates a file named `ampcombi_complete_summary_taxonomy.tsv` containing the merged results. + """ + combined_dfs = [] # assign input args to variables ampcombi = args.amp @@ -100,13 +121,6 @@ def ampcombi_taxa(args): # filter the tool df tool_df = pd.read_csv(ampcombi, sep='\t') - # remove the column with contig_id - duplicate #NOTE: will be fixed in AMPcombi v2.0.0 - tool_df = tool_df.drop('contig_id', axis=1) - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] # merge rows from taxa to ampcombi_df based on substring match in sample_id # grab the unique sample names from the taxonomy table @@ -114,17 +128,18 @@ def ampcombi_taxa(args): # for every sampleID in taxadf merge the results for sampleID in samples_taxa: # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + subset_tool = tool_df[tool_df['sample_id'].str.contains(sampleID, na=False)] # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + subset_taxa = taxa_df[taxa_df['sample_id'].str.contains(sampleID, na=False)] # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + subset_df = pd.merge(subset_tool, subset_taxa, on='contig_id', how='left') # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + columnsremove = ['sample_id_y'] subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) + combined_dfs.append(subset_df) + merged_df = pd.concat(combined_dfs, ignore_index=True) # write to file merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) @@ -133,7 +148,20 @@ def ampcombi_taxa(args): # FUNCTION: COMBGC ######################################### def combgc_taxa(args): - merged_df = pd.DataFrame() + """_summary_ + + Merges comBGC tool output with taxonomy information. + + Parameters: + ---------- + args: + Contains arguments for comBGC file path (`bgc`) and list of taxonomy file paths (`taxa2`). + + Outputs: + ------- + Creates a file named `combgc_complete_summary_taxonomy.tsv` containing the merged results. + """ + combined_dfs = [] # assign input args to variables combgc = args.bgc @@ -152,23 +180,24 @@ def combgc_taxa(args): tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # merge rows from taxa to ampcombi_df based on substring match in sample_id + # merge rows from taxa to combgc_df based on substring match in sample_id # grab the unique sample names from the taxonomy table samples_taxa = taxa_df['sample_id'].unique() # for every sampleID in taxadf merge the results for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset tool + subset_tool = tool_df[tool_df['sample_id'].str.contains(sampleID, na=False)] # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + subset_taxa = taxa_df[taxa_df['sample_id'].str.contains(sampleID, na=False)] # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + subset_df = pd.merge(subset_tool, subset_taxa, on='contig_id', how='left') # cleanup the table columnsremove = ['sample_id_y'] subset_df.drop(columnsremove, axis=1, inplace=True) subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) + combined_dfs.append(subset_df) + merged_df = pd.concat(combined_dfs, ignore_index=True) # write to file merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) @@ -176,8 +205,21 @@ def combgc_taxa(args): ######################################### # FUNCTION: HAMRONIZATION ######################################### +# TODO : FIX THE MERGING in ARG pipeline def hamronization_taxa(args): - merged_df = pd.DataFrame() + """_summary_ + Merges Hamronization tool output with taxonomy information. + + Parameters: + ---------- + args: + Contains arguments for hamronization file path (`arg`) and list of taxonomy file paths (`taxa2`). + + Outputs: + ------- + Creates a file named `hamronization_complete_summary_taxonomy.tsv` containing the merged results. + """ + combined_dfs = [] # assign input args to variables hamronization = args.arg @@ -197,29 +239,46 @@ def hamronization_taxa(args): # reorder the columns new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - # merge rows from taxa to ampcombi_df based on substring match in sample_id + # merge rows from taxa to hamronization_df based on substring match in sample_id # grab the unique sample names from the taxonomy table samples_taxa = taxa_df['sample_id'].unique() # for every sampleID in taxadf merge the results for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset tool + subset_tool = tool_df[tool_df['sample_id'].str.contains(sampleID, na=False)] # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) + subset_taxa = taxa_df[taxa_df['sample_id'].str.contains(sampleID, na=False)] + # ensure strings + subset_tool['contig_id'] = subset_tool['contig_id'].astype(str) + subset_taxa['contig_id'] = subset_taxa['contig_id'].astype(str) + # rename columns to avoid droping of mutual ones + rename_dict = {col: f"{col}_taxa" for col in subset_taxa.columns if col in subset_tool.columns} + subset_taxa = subset_taxa.rename(columns=rename_dict) + + # merge by string + merged_rows = [] + # iterate and find all matches + for _, tool_row in subset_tool.iterrows(): + tool_contig_id = tool_row['contig_id'] + matches = subset_taxa[subset_taxa['contig_id_taxa'].apply(lambda x: str(x) in tool_contig_id)] + # if match, merge row + if not matches.empty: + for _, taxa_row in matches.iterrows(): + merged_row = {**tool_row.to_dict(), **taxa_row.to_dict()} + merged_rows.append(merged_row) + else: + # if no match keep row as is + merged_row = {**tool_row.to_dict()} + merged_rows.append(merged_row) + + merged_df = pd.DataFrame(merged_rows) + combined_dfs.append(merged_df) + + merged_df_final = pd.concat(combined_dfs, ignore_index=True) # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + merged_df_final.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) ######################################### # SUBPARSERS: DEFAULT From e7630e81549c84366369f22de50b0d2339040beb Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 09:18:55 +0100 Subject: [PATCH 067/175] fix ARG TABIX output file name --- conf/modules.config | 1 + 1 file changed, 1 insertion(+) diff --git a/conf/modules.config b/conf/modules.config index d4e473d2..7999b58a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -534,6 +534,7 @@ process { } withName: ARG_TABIX_BGZIP { + ext.prefix = { "hamronization_complete_summary_taxonomy" } publishDir = [ path: { "${params.outdir}/reports/hamronization_summarize" }, mode: params.publish_dir_mode, From 681906c42e4e934060183cbf62ffc1d181c34421 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 09:31:03 +0100 Subject: [PATCH 068/175] fix output declaration for args --- docs/output.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/output.md b/docs/output.md index 0920236c..686ef2dc 100644 --- a/docs/output.md +++ b/docs/output.md @@ -522,7 +522,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `hamronization_summarize/` one of the following: - `hamronization_combined_report.json`: summarised output in .json format - `hamronization_combined_report.tsv`: summarised output in .tsv format when the taxonomic classification is turned off (pipeline default). - - `hamronization_combined_report.tsv.gz`: summarised output in gzipped format when the taxonomic classification is turned on by `--run_taxa_classification`. + - `hamronization_complete_summary_taxonomy.tsv.gz`: summarised output in gzipped format when the taxonomic classification is turned on by `--run_taxa_classification`. - `hamronization_combined_report.html`: interactive output in .html format
From a039619bcac5a901df190885f92c693f5ea0ccbd Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 09:39:08 +0100 Subject: [PATCH 069/175] update CHANGELOG --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index a27c12d3..9227c5b1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) +- [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts and updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) ### `Dependencies` @@ -24,6 +25,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Macrel | 1.2.0 | 1.4.0 | | MultiQC | 1.24.0 | 1.25.1 | + ### `Deprecated` ## v2.0.0 - [2024-09-05] From 35423f435200889ae2ccb4fab1b2bde9b767c1be Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 10:03:17 +0100 Subject: [PATCH 070/175] fix linting --- CHANGELOG.md | 1 - 1 file changed, 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9227c5b1..84df40b8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -25,7 +25,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Macrel | 1.2.0 | 1.4.0 | | MultiQC | 1.24.0 | 1.25.1 | - ### `Deprecated` ## v2.0.0 - [2024-09-05] From 11a07ca24739d830d63014a08ce2df2a8db042c2 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 10 Jan 2025 11:28:24 +0100 Subject: [PATCH 071/175] update nf tests --- tests/test_taxonomy_bakta.nf.test | 2 +- tests/test_taxonomy_prokka.nf.test | 2 +- tests/test_taxonomy_pyrodigal.nf.test | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 6498c4bd..5f076d29 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -79,7 +79,7 @@ nextflow_pipeline { ).match("fargene") }, // hAMRonization - { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_complete_summary_taxonomy.tsv.gz").exists() }, // antiSMASH { assert snapshot ( diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index 0628508a..64c67b4a 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -79,7 +79,7 @@ nextflow_pipeline { ).match("fargene") }, // hAMRonization - { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_complete_summary_taxonomy.tsv.gz").exists() }, // antiSMASH { assert snapshot ( diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test index 8f325fc0..f0dc1012 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -79,7 +79,7 @@ nextflow_pipeline { ).match("fargene") }, // hAMRonization - { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_complete_summary_taxonomy.tsv.gz").exists() }, // antiSMASH { assert snapshot ( From 3027027c706dce3190f63c276bdd7eb0c3c441e9 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 10 Jan 2025 12:41:06 +0000 Subject: [PATCH 072/175] [automated] Fix code linting --- CHANGELOG.md | 1 - 1 file changed, 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d100d045..fc20be57 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,7 +12,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.0. (by @jfy133) - ### `Fixed` - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) From 9cf137e5a1941008e59c3b27fe9d252944a852c5 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 14:06:17 +0100 Subject: [PATCH 073/175] Fix linting --- README.md | 1 + assets/multiqc_config.yml | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 4a8f918d..3ca22f87 100644 --- a/README.md +++ b/README.md @@ -4,6 +4,7 @@ nf-core/funcscan + [![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.7643099-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.7643099) [![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 5471c44d..45ddd48c 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-funcscan-methods-description": order: -1000 From e9e9ee2c9dd3e1ffe6628eb14f0522d6d5cd4e0f Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 14:09:21 +0100 Subject: [PATCH 074/175] Annoy linting --- .editorconfig | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.editorconfig b/.editorconfig index 6d9b74cc..6cf8d1cd 100644 --- a/.editorconfig +++ b/.editorconfig @@ -35,3 +35,8 @@ indent_style = unset # ignore ro-crate metadata files [**/ro-crate-metadata.json] insert_final_newline = unset + + + + + From 5881d5b2eb10c1220faeb5a8dad00a5cda1d8a5e Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 14:10:09 +0100 Subject: [PATCH 075/175] Fix linting --- .editorconfig | 5 ----- .prettierignore | 2 +- 2 files changed, 1 insertion(+), 6 deletions(-) diff --git a/.editorconfig b/.editorconfig index 6cf8d1cd..6d9b74cc 100644 --- a/.editorconfig +++ b/.editorconfig @@ -35,8 +35,3 @@ indent_style = unset # ignore ro-crate metadata files [**/ro-crate-metadata.json] insert_final_newline = unset - - - - - diff --git a/.prettierignore b/.prettierignore index d8554674..f6400d75 100644 --- a/.prettierignore +++ b/.prettierignore @@ -11,4 +11,4 @@ testing* *.pyc bin/ ro-crate-metadata.json -tests/ \ No newline at end of file +tests/ From 218ac6760b65918ce3e84c52d395a3dbf701bd6e Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 14:14:36 +0100 Subject: [PATCH 076/175] Try satisfying nf-core linting on PR.md --- .github/PULL_REQUEST_TEMPLATE.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 565c77f8..27301150 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -1,22 +1,22 @@ ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/main/.github/CONTRIBUTING.md) -- [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. +- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/funcscan/tree/master/.github/CONTRIBUTING.md) +- [ ] If necessary, also make a PR on the funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core pipelines lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). From 88186e2e0cb72eac40c5efb5edd8c9b73d19e900 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 13:18:56 +0000 Subject: [PATCH 077/175] Fix PR request template --- .github/PULL_REQUEST_TEMPLATE.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 27301150..b6e5cebd 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -1,22 +1,22 @@ ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/funcscan/tree/master/.github/CONTRIBUTING.md) -- [ ] If necessary, also make a PR on the funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. +- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) +- [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core pipelines lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). From 374cf4124139f4b82754dc654487c3607e6f452e Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Fri, 10 Jan 2025 14:37:08 +0100 Subject: [PATCH 078/175] Apply suggestions from code review --- CHANGELOG.md | 2 +- README.md | 2 +- assets/schema_input.json | 2 +- ro-crate-metadata.json | 4 ++-- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index fc20be57..02fa7794 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,7 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2. (by @jfy133) - [#427](https://github.com/nf-core/funcscan/pull/427) AMPcombi now can use multiple other databases for classifications. (by @darcy220606) - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) -- [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.0. (by @jfy133) +- [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) ### `Fixed` diff --git a/README.md b/README.md index 3ca22f87..7753440d 100644 --- a/README.md +++ b/README.md @@ -43,7 +43,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s ## Usage > [!NOTE] -> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. First, prepare a samplesheet with your input data that looks as follows: diff --git a/assets/schema_input.json b/assets/schema_input.json index b12a50a1..c13fd75e 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -1,6 +1,6 @@ { "$schema": "https://json-schema.org/draft/2020-12/schema", - "$id": "https://raw.githubusercontent.com/nf-core/funcscan/main/assets/schema_input.json", + "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/assets/schema_input.json", "title": "nf-core/funcscan pipeline - params.input schema", "description": "Schema for the file provided with params.input", "type": "array", diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index 3f67007a..4c4c1f22 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -167,10 +167,10 @@ }, "url": [ "https://github.com/nf-core/funcscan", - "https://nf-co.re/funcscan/2.0.0/" + "https://nf-co.re/funcscan/2.1.0dev/" ], "version": [ - "2.0.0" + "2.1.0dev" ] }, { From d9908f465f33d8c5af058ba02e27f4f788fe2133 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 Jan 2025 08:51:38 +0100 Subject: [PATCH 079/175] Apply suggestions from code review --- nextflow.config | 4 ++-- nextflow_schema.json | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/nextflow.config b/nextflow.config index 3a979f16..8a700a13 100644 --- a/nextflow.config +++ b/nextflow.config @@ -515,7 +515,7 @@ manifest { homePage = 'https://github.com/nf-core/funcscan' description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' - defaultBranch = 'main' + defaultBranch = 'master' nextflowVersion = '!>=24.04.2' version = '2.1.0dev' doi = '10.5281/zenodo.7643099' @@ -549,7 +549,7 @@ validation { https://doi.org/10.1038/s41587-020-0439-x * Software dependencies - https://github.com/nf-core/funcscan/blob/main/CITATIONS.md + https://github.com/nf-core/funcscan/blob/master/CITATIONS.md """ } summary { diff --git a/nextflow_schema.json b/nextflow_schema.json index 5a3c59c5..4ba539bd 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1,6 +1,6 @@ { "$schema": "https://json-schema.org/draft/2020-12/schema", - "$id": "https://raw.githubusercontent.com/nf-core/funcscan/main/nextflow_schema.json", + "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/nextflow_schema.json", "title": "nf-core/funcscan pipeline parameters", "description": "Pipeline for screening for functional components of assembled contigs", "type": "object", From f7fe3411ee03c82ca648329b3e598dc2c7563b01 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 11:46:07 +0100 Subject: [PATCH 080/175] Update mmseqs to v16, update multiqc to v 1.26 [skip ci] --- modules.json | 12 +- .../nf-core/ampcombi2/parsetables/meta.yml | 1 - .../ampcombi2/parsetables/tests/tags.yml | 2 + modules/nf-core/bakta/bakta/meta.yml | 4 +- .../nf-core/mmseqs/createdb/environment.yml | 2 +- modules/nf-core/mmseqs/createdb/main.nf | 4 +- .../mmseqs/createdb/mmseqs-createdb.diff | 1 - .../mmseqs/createdb/tests/main.nf.test.snap | 16 +- .../nf-core/mmseqs/createdb/tests/tags.yml | 2 - .../nf-core/mmseqs/createtsv/environment.yml | 2 +- modules/nf-core/mmseqs/createtsv/main.nf | 4 +- .../mmseqs/createtsv/mmseqs-createtsv.diff | 1 - .../mmseqs/createtsv/tests/main.nf.test.snap | 40 +-- .../nf-core/mmseqs/createtsv/tests/tags.yml | 2 - .../nf-core/mmseqs/databases/environment.yml | 2 +- modules/nf-core/mmseqs/databases/main.nf | 4 +- .../mmseqs/databases/tests/main.nf.test.snap | 8 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 6 +- .../nf-core/prokka/tests/main.nf.test.snap | 326 ++++++++++++++++++ 21 files changed, 383 insertions(+), 62 deletions(-) create mode 100644 modules/nf-core/ampcombi2/parsetables/tests/tags.yml delete mode 100644 modules/nf-core/mmseqs/createdb/tests/tags.yml delete mode 100644 modules/nf-core/mmseqs/createtsv/tests/tags.yml diff --git a/modules.json b/modules.json index e31f87a2..e7212f74 100644 --- a/modules.json +++ b/modules.json @@ -22,7 +22,7 @@ }, "ampcombi2/parsetables": { "branch": "master", - "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", + "git_sha": "0e9cb409c32d3ec4f0d3804588e4778971c09b7e", "installed_by": ["modules"] }, "ampir": { @@ -62,7 +62,7 @@ }, "bakta/bakta": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "0e9cb409c32d3ec4f0d3804588e4778971c09b7e", "installed_by": ["modules"] }, "bakta/baktadbdownload": { @@ -147,19 +147,19 @@ }, "mmseqs/createdb": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff" }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff" }, "mmseqs/databases": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/databases/mmseqs-databases.diff" }, @@ -171,7 +171,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", + "git_sha": "f80914f78fb7fa1c00b14cfeb29575ee12240d9c", "installed_by": ["modules"] }, "prodigal": { diff --git a/modules/nf-core/ampcombi2/parsetables/meta.yml b/modules/nf-core/ampcombi2/parsetables/meta.yml index 14a0fd02..a8d1a4f7 100644 --- a/modules/nf-core/ampcombi2/parsetables/meta.yml +++ b/modules/nf-core/ampcombi2/parsetables/meta.yml @@ -176,7 +176,6 @@ output: - amp_${opt_amp_db}_database/*.fasta: type: file description: AMP reference database fasta file in clean format. - characters. pattern: "/amp_*_database/*.fasta" - db_mmseqs: - meta: diff --git a/modules/nf-core/ampcombi2/parsetables/tests/tags.yml b/modules/nf-core/ampcombi2/parsetables/tests/tags.yml new file mode 100644 index 00000000..b56b0468 --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/parsetables: + - "modules/nf-core/ampcombi2/parsetables/**" diff --git a/modules/nf-core/bakta/bakta/meta.yml b/modules/nf-core/bakta/bakta/meta.yml index f947e61b..7d734f28 100644 --- a/modules/nf-core/bakta/bakta/meta.yml +++ b/modules/nf-core/bakta/bakta/meta.yml @@ -103,7 +103,7 @@ output: - ${prefix}.hypotheticals.tsv: type: file description: additional information on hypothetical protein CDS as simple human - readble tab separated values + readable tab separated values pattern: "*.hypotheticals.tsv" - hypotheticals_faa: - meta: @@ -123,7 +123,7 @@ output: e.g. [ id:'test', single_end:false ] - ${prefix}.tsv: type: file - description: annotations as simple human readble tab separated values + description: annotations as simple human readable tab separated values pattern: "*.tsv" - txt: - meta: diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 18547591..235ad03a 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf index b7ac14c2..ef113068 100644 --- a/modules/nf-core/mmseqs/createdb/main.nf +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -4,8 +4,8 @@ process MMSEQS_CREATEDB { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: tuple val(meta), path(sequence) diff --git a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff index 2c18d816..6f322142 100644 --- a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff +++ b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff @@ -16,6 +16,5 @@ Changes in 'mmseqs/createdb/main.nf': 'modules/nf-core/mmseqs/createdb/environment.yml' is unchanged 'modules/nf-core/mmseqs/createdb/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/createdb/tests/tags.yml' is unchanged 'modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap' is unchanged ************************************************************ diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap index a24c4118..92f1e6d8 100644 --- a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap @@ -20,14 +20,14 @@ ] ], [ - "versions.yml:md5,e644cbe263d4560298438a24f268eb6f" + "versions.yml:md5,d30a1af41e7f3f5b67afdec412fa693f" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-08-09T10:01:44.163384" + "timestamp": "2024-12-05T10:35:27.322864475" }, "Should build an mmseqs db from a zipped amino acid sequence file": { "content": [ @@ -49,13 +49,13 @@ ] ], [ - "versions.yml:md5,e644cbe263d4560298438a24f268eb6f" + "versions.yml:md5,d30a1af41e7f3f5b67afdec412fa693f" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-08-09T10:01:48.894044" + "timestamp": "2024-12-05T10:35:33.418552595" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createdb/tests/tags.yml b/modules/nf-core/mmseqs/createdb/tests/tags.yml deleted file mode 100644 index 1f511ab0..00000000 --- a/modules/nf-core/mmseqs/createdb/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -mmseqs/createdb: - - modules/nf-core/mmseqs/createdb/** diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index 18547591..235ad03a 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index 12d118ef..8fde5767 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -5,8 +5,8 @@ process MMSEQS_CREATETSV { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: tuple val(meta), path(db_result) diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff index 4ccd6846..630628d1 100644 --- a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff +++ b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff @@ -18,6 +18,5 @@ Changes in 'mmseqs/createtsv/main.nf': 'modules/nf-core/mmseqs/createtsv/tests/main.nf.test' is unchanged 'modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config' is unchanged 'modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/tags.yml' is unchanged 'modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap' is unchanged ************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap index 1087de88..6192fa16 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -12,7 +12,7 @@ ] ], "1": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ], "tsv": [ [ @@ -24,15 +24,15 @@ ] ], "versions": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-12T13:55:17.642787" + "timestamp": "2024-12-05T10:50:48.386202112" }, "mmseqs/createtsv - sarscov2 - cluster - stub": { "content": [ @@ -47,7 +47,7 @@ ] ], "1": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ], "tsv": [ [ @@ -59,15 +59,15 @@ ] ], "versions": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-12T13:55:33.645454" + "timestamp": "2024-12-05T10:50:56.33475153" }, "mmseqs/createtsv - bacteroides_fragilis - taxonomy": { "content": [ @@ -82,7 +82,7 @@ ] ], "1": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ], "tsv": [ [ @@ -94,15 +94,15 @@ ] ], "versions": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-12T13:54:45.718678" + "timestamp": "2024-12-05T11:25:54.741775111" }, "mmseqs/createtsv - sarscov2 - cluster": { "content": [ @@ -117,7 +117,7 @@ ] ], "1": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ], "tsv": [ [ @@ -129,14 +129,14 @@ ] ], "versions": [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-07-12T13:55:02.731974" + "timestamp": "2024-12-05T10:50:42.432284995" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createtsv/tests/tags.yml b/modules/nf-core/mmseqs/createtsv/tests/tags.yml deleted file mode 100644 index e27827f5..00000000 --- a/modules/nf-core/mmseqs/createtsv/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -mmseqs/createtsv: - - "modules/nf-core/mmseqs/createtsv/**" diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index 18547591..235ad03a 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index ef38eed9..8f94eac5 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -4,8 +4,8 @@ process MMSEQS_DATABASES { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: val database diff --git a/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap index 00d3003e..b3d0b9f7 100644 --- a/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap @@ -15,14 +15,14 @@ "database_taxonomy" ], [ - "versions.yml:md5,b038db45e5934b8f0f743449bbac01b4" + "versions.yml:md5,e236ec16fdc9f054d0a660d02e680255" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.2" }, - "timestamp": "2024-09-06T15:43:58.454012" + "timestamp": "2024-12-05T14:33:16.697954954" }, "test-mmseqs-databases-stub": { "content": [ diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 6f5b867b..439a7c22 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::multiqc=1.25.1 + - bioconda::multiqc=1.26 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index cc0643e1..775b3ffd 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.25.1--pyhdfd78af_0' : - 'biocontainers/multiqc:1.25.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.26--pyhdfd78af_0' : + 'biocontainers/multiqc:1.26--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index 2fcbb5ff..ee01208e 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,7 +2,7 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,4cab99fb04e679fd2d72e29eda1b9646" ] ], "meta": { @@ -17,7 +17,7 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,4cab99fb04e679fd2d72e29eda1b9646" ] ], "meta": { @@ -29,7 +29,7 @@ "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,4cab99fb04e679fd2d72e29eda1b9646" ] ], "meta": { diff --git a/modules/nf-core/prokka/tests/main.nf.test.snap b/modules/nf-core/prokka/tests/main.nf.test.snap index 874c989d..35713a8f 100644 --- a/modules/nf-core/prokka/tests/main.nf.test.snap +++ b/modules/nf-core/prokka/tests/main.nf.test.snap @@ -91,5 +91,331 @@ "nextflow": "24.04.3" }, "timestamp": "2024-07-30T12:34:20.447734" + }, + "Prokka - sarscov2 - genome.fasta.gz": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,5dbfb8fcf2db020564c16045976a0933" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,787307f29a263e5657cc276ebbf7e2b3" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,a4ceda83262b3c222a6b1f508fb9e24b" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,80f474b5367b7ea5ed23791935f65e34" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,71bbefcb7f12046bcd3263f58cfd5404" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d8f816a066ced94b62d9618b13fb8add" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,b3daedc646fddd422824e2b3e5e9229d" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,b40e485ffc8eaf1feacf8d79d9751a33" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,da7c720c3018c5081d6a70b517b7d450" + ] + ], + [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ] + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2024-12-19T09:48:05.110188714" + }, + "Prokka - sarscov2 - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "12": [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "err": [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "faa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "ffn": [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fna": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fsa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gbk": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gff": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "sqn": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tbl": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2025-01-06T10:51:57.362187225" } } \ No newline at end of file From cbb2bc39b30ccf387b1dd0b2fff5c9d02be49ccb Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 11:50:59 +0100 Subject: [PATCH 081/175] Update changelog [skip ci] --- CHANGELOG.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 3b0f14b1..d1bbc110 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -22,7 +22,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | --------- | ---------------- | ----------- | | AMPcombi | 0.2.2 | 2.0.1 | | Macrel | 1.2.0 | 1.4.0 | -| MultiQC | 1.24.0 | 1.25.1 | +| MMseqs2 | 15.6f452 | 16.747c6 | +| MultiQC | 1.24.0 | 1.26 | | Pyrodigal | 3.3.0 | 3.6.3 | ### `Deprecated` @@ -103,7 +104,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | -| MMSeqs | NA | 2:15.6f452 | +| MMseqs2 | NA | 15.6f452 | | MultiQC | 1.15 | 1.24 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | From 0637ebfdf37e840fd76a74b5c95b08df94747aad Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 12:02:13 +0100 Subject: [PATCH 082/175] Patch mmseqs/createtsv --- modules/nf-core/mmseqs/createtsv/main.nf | 6 +++--- .../nf-core/mmseqs/createtsv/mmseqs-createtsv.diff | 13 +++++++++++++ 2 files changed, 16 insertions(+), 3 deletions(-) diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index 8fde5767..b41b5c54 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -22,9 +22,9 @@ process MMSEQS_CREATETSV { script: def args = task.ext.args ?: '' - def args2 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... - def args3 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb - def args4 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb + def args2 = task.ext.args2 ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... + def args3 = task.ext.args3 ?: "*.dbtype" // database generated by mmyseqs/createdb + def args4 = task.ext.args4 ?: "*.dbtype" // database generated by mmyseqs/createdb def prefix = task.ext.prefix ?: "${meta.id}" """ diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff index 630628d1..8ba3acc8 100644 --- a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff +++ b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff @@ -3,6 +3,19 @@ Changes in module 'nf-core/mmseqs/createtsv' Changes in 'mmseqs/createtsv/main.nf': --- modules/nf-core/mmseqs/createtsv/main.nf +++ modules/nf-core/mmseqs/createtsv/main.nf +@@ -22,9 +22,9 @@ + + script: + def args = task.ext.args ?: '' +- def args2 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... +- def args3 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb +- def args4 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb ++ def args2 = task.ext.args2 ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... ++ def args3 = task.ext.args3 ?: "*.dbtype" // database generated by mmyseqs/createdb ++ def args4 = task.ext.args4 ?: "*.dbtype" // database generated by mmyseqs/createdb + def prefix = task.ext.prefix ?: "${meta.id}" + + """ @@ -40,8 +40,7 @@ \$DB_RESULT_PATH_NAME \\ ${prefix}.tsv \\ From 0e1e426972b430693431adc56d6a3c753bb9d741 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 15 Jan 2025 13:27:35 +0100 Subject: [PATCH 083/175] Update bin/merge_taxonomy.py Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- bin/merge_taxonomy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index d492e4b4..b3a4aa6b 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -73,7 +73,7 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): mmseqs_taxonomy (tsv): mmseqs output file per sample Returns: - data frame: reformated tables + data frame: reformatted tables """ mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) # remove the lineage column From 8101fab9ba40054c53938f07a5dab3301034ad6b Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 15 Jan 2025 13:27:52 +0100 Subject: [PATCH 084/175] Update bin/merge_taxonomy.py Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- bin/merge_taxonomy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index b3a4aa6b..49a9a970 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -208,7 +208,7 @@ def combgc_taxa(args): # TODO : FIX THE MERGING in ARG pipeline def hamronization_taxa(args): """_summary_ - Merges Hamronization tool output with taxonomy information. + Merges hAMRonization tool output with taxonomy information. Parameters: ---------- From 727215308a2ccc18099eb7f66993c01c7c1e6eee Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 15 Jan 2025 13:28:15 +0100 Subject: [PATCH 085/175] Update CHANGELOG.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 84df40b8..89c3fb0f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,7 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) -- [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts and updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) +- [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) ### `Dependencies` From 10d9504425186f89aeffca2e33bbc2c6f7b0d990 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 15 Jan 2025 13:28:33 +0100 Subject: [PATCH 086/175] Update bin/merge_taxonomy.py Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- bin/merge_taxonomy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 49a9a970..ead506e5 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -252,7 +252,7 @@ def hamronization_taxa(args): # ensure strings subset_tool['contig_id'] = subset_tool['contig_id'].astype(str) subset_taxa['contig_id'] = subset_taxa['contig_id'].astype(str) - # rename columns to avoid droping of mutual ones + # rename columns to avoid dropping of mutual ones rename_dict = {col: f"{col}_taxa" for col in subset_taxa.columns if col in subset_tool.columns} subset_taxa = subset_taxa.rename(columns=rename_dict) From eec773883aa97e0bc8871fc669d4bfc6a2c875a6 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 15 Jan 2025 13:29:26 +0100 Subject: [PATCH 087/175] Update merge_taxonomy.py --- bin/merge_taxonomy.py | 1 - 1 file changed, 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index ead506e5..d202bcbf 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -205,7 +205,6 @@ def combgc_taxa(args): ######################################### # FUNCTION: HAMRONIZATION ######################################### -# TODO : FIX THE MERGING in ARG pipeline def hamronization_taxa(args): """_summary_ Merges hAMRonization tool output with taxonomy information. From 25048e36e504491342b233584e1e7e5e7cd65dee Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 14:56:22 +0100 Subject: [PATCH 088/175] Add logic to skip cardannotation --- subworkflows/local/arg.nf | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 81dffb72..f633a093 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -107,10 +107,15 @@ workflow ARG { } - RGI_CARDANNOTATION ( rgi_db ) - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) + if (! rgi_db.contains("card_database_processed") ) { + RGI_CARDANNOTATION ( rgi_db ) + card = RGI_CARDANNOTATION.out.db + ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) + } else { + card = rgi_db + } - RGI_MAIN ( fastas, RGI_CARDANNOTATION.out.db, [] ) + RGI_MAIN ( fastas, card, [] ) ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) // Reporting From b7a766e79875a01c6164ad08302d94fd485f99c0 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 17:25:52 +0100 Subject: [PATCH 089/175] Remove mmseqs patches, update prokka module to include nf-test --- modules.json | 4 +- .../mmseqs/createdb/mmseqs-createdb.diff | 20 ------ .../mmseqs/createtsv/mmseqs-createtsv.diff | 35 ---------- .../mmseqs/createtsv/tests/main.nf.test.snap | 8 +-- .../mmseqs/databases/mmseqs-databases.diff | 18 ----- .../mmseqs/taxonomy/mmseqs-taxonomy.diff | 22 ------- modules/nf-core/prokka/environment.yml | 1 + modules/nf-core/prokka/main.nf | 57 ++++++++++++---- modules/nf-core/prokka/tests/main.nf.test | 65 +++++++++++++++++++ 9 files changed, 116 insertions(+), 114 deletions(-) delete mode 100644 modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff delete mode 100644 modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff delete mode 100644 modules/nf-core/mmseqs/databases/mmseqs-databases.diff delete mode 100644 modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff diff --git a/modules.json b/modules.json index e7212f74..8a0b2b32 100644 --- a/modules.json +++ b/modules.json @@ -153,7 +153,7 @@ }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", + "git_sha": "411a94f9cbb9219bb6ff778e5edcf95975ab28b2", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff" }, @@ -181,7 +181,7 @@ }, "prokka": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "bcfb2f7efd4444ab442ffc8a248afbd62bca5ae7", "installed_by": ["modules"] }, "pyrodigal": { diff --git a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff deleted file mode 100644 index 6f322142..00000000 --- a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff +++ /dev/null @@ -1,20 +0,0 @@ -Changes in module 'nf-core/mmseqs/createdb' -'modules/nf-core/mmseqs/createdb/meta.yml' is unchanged -Changes in 'mmseqs/createdb/main.nf': ---- modules/nf-core/mmseqs/createdb/main.nf -+++ modules/nf-core/mmseqs/createdb/main.nf -@@ -33,8 +33,7 @@ - createdb \\ - ${sequence_name} \\ - ${prefix}/${prefix} \\ -- $args \\ -- --compressed 1 -+ $args - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - -'modules/nf-core/mmseqs/createdb/environment.yml' is unchanged -'modules/nf-core/mmseqs/createdb/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff deleted file mode 100644 index 8ba3acc8..00000000 --- a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff +++ /dev/null @@ -1,35 +0,0 @@ -Changes in module 'nf-core/mmseqs/createtsv' -'modules/nf-core/mmseqs/createtsv/meta.yml' is unchanged -Changes in 'mmseqs/createtsv/main.nf': ---- modules/nf-core/mmseqs/createtsv/main.nf -+++ modules/nf-core/mmseqs/createtsv/main.nf -@@ -22,9 +22,9 @@ - - script: - def args = task.ext.args ?: '' -- def args2 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... -- def args3 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb -- def args4 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb -+ def args2 = task.ext.args2 ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... -+ def args3 = task.ext.args3 ?: "*.dbtype" // database generated by mmyseqs/createdb -+ def args4 = task.ext.args4 ?: "*.dbtype" // database generated by mmyseqs/createdb - def prefix = task.ext.prefix ?: "${meta.id}" - - """ -@@ -40,8 +40,7 @@ - \$DB_RESULT_PATH_NAME \\ - ${prefix}.tsv \\ - $args \\ -- --threads ${task.cpus} \\ -- --compressed 1 -+ --threads ${task.cpus} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - -'modules/nf-core/mmseqs/createtsv/environment.yml' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap index 6192fa16..ad31aa06 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -113,7 +113,7 @@ "id": "test_result", "single_end": true }, - "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" + "test_result.tsv:md5,c81449fb936b76aad6f925b965e84bc5" ] ], "1": [ @@ -125,7 +125,7 @@ "id": "test_result", "single_end": true }, - "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" + "test_result.tsv:md5,c81449fb936b76aad6f925b965e84bc5" ] ], "versions": [ @@ -135,8 +135,8 @@ ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-05T10:50:42.432284995" + "timestamp": "2025-01-15T11:17:04.119521629" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff deleted file mode 100644 index 6c15139e..00000000 --- a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff +++ /dev/null @@ -1,18 +0,0 @@ -Changes in module 'nf-core/mmseqs/databases' -'modules/nf-core/mmseqs/databases/meta.yml' is unchanged -Changes in 'mmseqs/databases/main.nf': ---- modules/nf-core/mmseqs/databases/main.nf -+++ modules/nf-core/mmseqs/databases/main.nf -@@ -28,7 +28,6 @@ - ${prefix}/database \\ - tmp/ \\ - --threads ${task.cpus} \\ -- --compressed 1 \\ - ${args} - - cat <<-END_VERSIONS > versions.yml - -'modules/nf-core/mmseqs/databases/environment.yml' is unchanged -'modules/nf-core/mmseqs/databases/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/databases/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff b/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff deleted file mode 100644 index 687ebcee..00000000 --- a/modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff +++ /dev/null @@ -1,22 +0,0 @@ -Changes in module 'nf-core/mmseqs/taxonomy' -'modules/nf-core/mmseqs/taxonomy/meta.yml' is unchanged -Changes in 'mmseqs/taxonomy/main.nf': ---- modules/nf-core/mmseqs/taxonomy/main.nf -+++ modules/nf-core/mmseqs/taxonomy/main.nf -@@ -38,8 +38,7 @@ - ${prefix}_taxonomy/${prefix} \\ - tmp1 \\ - $args \\ -- --threads ${task.cpus} \\ -- --compressed 1 -+ --threads ${task.cpus} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - -'modules/nf-core/mmseqs/taxonomy/environment.yml' is unchanged -'modules/nf-core/mmseqs/taxonomy/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/taxonomy/tests/nextflow.config' is unchanged -'modules/nf-core/mmseqs/taxonomy/tests/tags.yml' is unchanged -'modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml index 7c9753fc..1d1a019f 100644 --- a/modules/nf-core/prokka/environment.yml +++ b/modules/nf-core/prokka/environment.yml @@ -3,3 +3,4 @@ channels: - bioconda dependencies: - bioconda::prokka=1.14.6 + - conda-forge::openjdk=8.0.412 diff --git a/modules/nf-core/prokka/main.nf b/modules/nf-core/prokka/main.nf index adfda037..bf5e64fc 100644 --- a/modules/nf-core/prokka/main.nf +++ b/modules/nf-core/prokka/main.nf @@ -1,11 +1,11 @@ process PROKKA { - tag "$meta.id" + tag "${meta.id}" label 'process_low' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/prokka:1.14.6--pl5321hdfd78af_4' : - 'biocontainers/prokka:1.14.6--pl5321hdfd78af_4' }" + 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/3a/3af46b047c8fe84112adeaecf300878217c629b97f111f923ecf327656ddd141/data' : + 'community.wave.seqera.io/library/prokka_openjdk:10546cadeef11472' }" input: tuple val(meta), path(fasta) @@ -31,18 +31,49 @@ process PROKKA { task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - prefix = task.ext.prefix ?: "${meta.id}" - def proteins_opt = proteins ? "--proteins ${proteins[0]}" : "" - def prodigal_tf = prodigal_tf ? "--prodigaltf ${prodigal_tf[0]}" : "" + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def input = fasta.toString() - ~/\.gz$/ + def decompress = fasta.getExtension() == "gz" ? "gunzip -c ${fasta} > ${input}" : "" + def cleanup = fasta.getExtension() == "gz" ? "rm ${input}" : "" + def proteins_opt = proteins ? "--proteins ${proteins}" : "" + def prodigal_tf_in = prodigal_tf ? "--prodigaltf ${prodigal_tf}" : "" """ + ${decompress} + prokka \\ - $args \\ - --cpus $task.cpus \\ - --prefix $prefix \\ - $proteins_opt \\ - $prodigal_tf \\ - $fasta + ${args} \\ + --cpus ${task.cpus} \\ + --prefix ${prefix} \\ + ${proteins_opt} \\ + ${prodigal_tf_in} \\ + ${input} + + ${cleanup} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + prokka: \$(echo \$(prokka --version 2>&1) | sed 's/^.*prokka //') + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: "${meta.id}" + """ + mkdir ${prefix} + touch ${prefix}/${prefix}.gff + touch ${prefix}/${prefix}.gbk + touch ${prefix}/${prefix}.fna + touch ${prefix}/${prefix}.faa + touch ${prefix}/${prefix}.ffn + touch ${prefix}/${prefix}.sqn + touch ${prefix}/${prefix}.fsa + touch ${prefix}/${prefix}.tbl + touch ${prefix}/${prefix}.err + touch ${prefix}/${prefix}.log + touch ${prefix}/${prefix}.txt + touch ${prefix}/${prefix}.tsv + touch ${prefix}/${prefix}.gff cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/prokka/tests/main.nf.test b/modules/nf-core/prokka/tests/main.nf.test index dca19bba..68150b33 100644 --- a/modules/nf-core/prokka/tests/main.nf.test +++ b/modules/nf-core/prokka/tests/main.nf.test @@ -47,4 +47,69 @@ nextflow_process { } + test("Prokka - sarscov2 - genome.fasta.gz") { + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) + ]) + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.gbk.get(0).get(1)).exists() }, + { assert path(process.out.log.get(0).get(1)).exists() }, + { assert path(process.out.sqn.get(0).get(1)).exists() }, + { assert snapshot( + process.out.gff, + process.out.fna, + process.out.faa, + process.out.ffn, + process.out.fsa, + process.out.tbl, + process.out.err, + process.out.txt, + process.out.tsv, + process.out.versions + ).match() + } + ) + } + + } + + test("Prokka - sarscov2 - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) + ]) + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + } From 895298d811a44d6936de78a5cd9f3b231d0b3655 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 18:27:49 +0100 Subject: [PATCH 090/175] Fix logic of cardannotation execution --- subworkflows/local/arg.nf | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index f633a093..af618c5c 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -99,22 +99,24 @@ workflow ARG { UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) rgi_db = UNTAR_CARD.out.untar.map{ it[1] } + RGI_CARDANNOTATION ( rgi_db ) + card = RGI_CARDANNOTATION.out.db + ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) } else { // Use user-supplied database rgi_db = params.arg_rgi_db + if (! rgi_db.contains("card_database_processed") ) { + RGI_CARDANNOTATION ( rgi_db ) + card = RGI_CARDANNOTATION.out.db + ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) + } else { + card = rgi_db + } } - if (! rgi_db.contains("card_database_processed") ) { - RGI_CARDANNOTATION ( rgi_db ) - card = RGI_CARDANNOTATION.out.db - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - } else { - card = rgi_db - } - RGI_MAIN ( fastas, card, [] ) ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) From b69a4715e27bf97d6d60e6f8e875333a8bc35b72 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 15 Jan 2025 19:33:29 +0100 Subject: [PATCH 091/175] Update changelog [skip ci] --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 471e404c..84d0107a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,6 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) +- [#437](https://github.com/nf-core/funcscan/pull/437) Fixed error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) ### `Dependencies` From 74e0fbf4c81c2daeecdc6f5f4c2287e939bb1444 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 16 Jan 2025 09:55:10 +0100 Subject: [PATCH 092/175] Update mmseqs (update snapshot of createdb), undo prokka change --- modules.json | 8 +- .../mmseqs/createdb/tests/main.nf.test.snap | 28 +- modules/nf-core/prokka/environment.yml | 1 - modules/nf-core/prokka/main.nf | 57 +-- modules/nf-core/prokka/tests/main.nf.test | 65 ---- .../nf-core/prokka/tests/main.nf.test.snap | 326 ------------------ tests/test_prokka.nf.test | 2 +- 7 files changed, 32 insertions(+), 455 deletions(-) diff --git a/modules.json b/modules.json index 8a0b2b32..a2b52ee1 100644 --- a/modules.json +++ b/modules.json @@ -147,25 +147,25 @@ }, "mmseqs/createdb": { "branch": "master", - "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", + "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff" }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "411a94f9cbb9219bb6ff778e5edcf95975ab28b2", + "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff" }, "mmseqs/databases": { "branch": "master", - "git_sha": "a437c7940f903209eec932bd54663aa9cd1bbc01", + "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/databases/mmseqs-databases.diff" }, "mmseqs/taxonomy": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", "installed_by": ["modules"], "patch": "modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff" }, diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap index 92f1e6d8..ececa7a4 100644 --- a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap @@ -8,14 +8,14 @@ "single_end": false }, [ - "test:md5,7c3c2c5926cf8fa82e66b9628f680256", - "test.dbtype:md5,c8ed20c23ba91f4577f84c940c86c7db", - "test.index:md5,5b2fd8abd0ad3fee24738af7082e6a6e", + "test:md5,a2cda8768736a7a317a09d61556194bd", + "test.dbtype:md5,4352d88a78aa39750bf70cd6f27bcaa5", + "test.index:md5,4ba298b011e2472ce9f6b99fe6b6e3d5", "test.lookup:md5,32f88756dbcb6aaf7b239b0d61730f1b", "test.source:md5,9ada5b3ea6e1a7e16c4418eb98ae8d9d", - "test_h:md5,8c29f5ed94d83d7115e9c8a883ce358d", - "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", - "test_h.index:md5,87c7c8c6d16018ebfaa6f408391a5ae2" + "test_h:md5,21c399702a071bdeecce09f9d1df4531", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,d767fb43b37c0a644c676b00f9f93477" ] ] ], @@ -27,7 +27,7 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-05T10:35:27.322864475" + "timestamp": "2024-12-15T19:30:25.339409238" }, "Should build an mmseqs db from a zipped amino acid sequence file": { "content": [ @@ -37,14 +37,14 @@ "id": "test" }, [ - "test:md5,4b494965ed7ab67da8ca3f39523eb104", - "test.dbtype:md5,152afd7bf4dbe26f85032eee0269201a", - "test.index:md5,46f9d884e9a7f442fe1cd2ce339734e3", + "test:md5,1162504bc65aacf734abdcb0cdbe87de", + "test.dbtype:md5,f1d3ff8443297732862df21dc4e57262", + "test.index:md5,8cdcbc06c2b99fdb09f3d1735a76def9", "test.lookup:md5,3e27cb93d9ee875ad42a6f32f5651bdc", "test.source:md5,eaa64fc8a5f7ec1ee49b0dcbd1a72e9d", - "test_h:md5,6e798b81c70d191f78939c2dd6223a7f", - "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", - "test_h.index:md5,d5ac49ff56df064b980fa0eb5da57673" + "test_h:md5,f258f8cc04f83c270a75e8b00a6d2d89", + "test_h.dbtype:md5,740bab4f9ec8808aedb68d6b1281aeb2", + "test_h.index:md5,844bf1950bcd37284fdc5d7117ee4241" ] ] ], @@ -56,6 +56,6 @@ "nf-test": "0.9.2", "nextflow": "24.10.2" }, - "timestamp": "2024-12-05T10:35:33.418552595" + "timestamp": "2024-12-15T19:30:34.93361715" } } \ No newline at end of file diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml index 1d1a019f..7c9753fc 100644 --- a/modules/nf-core/prokka/environment.yml +++ b/modules/nf-core/prokka/environment.yml @@ -3,4 +3,3 @@ channels: - bioconda dependencies: - bioconda::prokka=1.14.6 - - conda-forge::openjdk=8.0.412 diff --git a/modules/nf-core/prokka/main.nf b/modules/nf-core/prokka/main.nf index bf5e64fc..adfda037 100644 --- a/modules/nf-core/prokka/main.nf +++ b/modules/nf-core/prokka/main.nf @@ -1,11 +1,11 @@ process PROKKA { - tag "${meta.id}" + tag "$meta.id" label 'process_low' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/3a/3af46b047c8fe84112adeaecf300878217c629b97f111f923ecf327656ddd141/data' : - 'community.wave.seqera.io/library/prokka_openjdk:10546cadeef11472' }" + 'https://depot.galaxyproject.org/singularity/prokka:1.14.6--pl5321hdfd78af_4' : + 'biocontainers/prokka:1.14.6--pl5321hdfd78af_4' }" input: tuple val(meta), path(fasta) @@ -31,49 +31,18 @@ process PROKKA { task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - prefix = task.ext.prefix ?: "${meta.id}" - def input = fasta.toString() - ~/\.gz$/ - def decompress = fasta.getExtension() == "gz" ? "gunzip -c ${fasta} > ${input}" : "" - def cleanup = fasta.getExtension() == "gz" ? "rm ${input}" : "" - def proteins_opt = proteins ? "--proteins ${proteins}" : "" - def prodigal_tf_in = prodigal_tf ? "--prodigaltf ${prodigal_tf}" : "" + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def proteins_opt = proteins ? "--proteins ${proteins[0]}" : "" + def prodigal_tf = prodigal_tf ? "--prodigaltf ${prodigal_tf[0]}" : "" """ - ${decompress} - prokka \\ - ${args} \\ - --cpus ${task.cpus} \\ - --prefix ${prefix} \\ - ${proteins_opt} \\ - ${prodigal_tf_in} \\ - ${input} - - ${cleanup} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - prokka: \$(echo \$(prokka --version 2>&1) | sed 's/^.*prokka //') - END_VERSIONS - """ - - stub: - prefix = task.ext.prefix ?: "${meta.id}" - """ - mkdir ${prefix} - touch ${prefix}/${prefix}.gff - touch ${prefix}/${prefix}.gbk - touch ${prefix}/${prefix}.fna - touch ${prefix}/${prefix}.faa - touch ${prefix}/${prefix}.ffn - touch ${prefix}/${prefix}.sqn - touch ${prefix}/${prefix}.fsa - touch ${prefix}/${prefix}.tbl - touch ${prefix}/${prefix}.err - touch ${prefix}/${prefix}.log - touch ${prefix}/${prefix}.txt - touch ${prefix}/${prefix}.tsv - touch ${prefix}/${prefix}.gff + $args \\ + --cpus $task.cpus \\ + --prefix $prefix \\ + $proteins_opt \\ + $prodigal_tf \\ + $fasta cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/prokka/tests/main.nf.test b/modules/nf-core/prokka/tests/main.nf.test index 68150b33..dca19bba 100644 --- a/modules/nf-core/prokka/tests/main.nf.test +++ b/modules/nf-core/prokka/tests/main.nf.test @@ -47,69 +47,4 @@ nextflow_process { } - test("Prokka - sarscov2 - genome.fasta.gz") { - - when { - process { - """ - input[0] = Channel.fromList([ - tuple([ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) - ]) - input[1] = [] - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert path(process.out.gbk.get(0).get(1)).exists() }, - { assert path(process.out.log.get(0).get(1)).exists() }, - { assert path(process.out.sqn.get(0).get(1)).exists() }, - { assert snapshot( - process.out.gff, - process.out.fna, - process.out.faa, - process.out.ffn, - process.out.fsa, - process.out.tbl, - process.out.err, - process.out.txt, - process.out.tsv, - process.out.versions - ).match() - } - ) - } - - } - - test("Prokka - sarscov2 - stub") { - - options "-stub" - - when { - process { - """ - input[0] = Channel.fromList([ - tuple([ id:'test', single_end:false ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) - ]) - input[1] = [] - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - - } - } diff --git a/modules/nf-core/prokka/tests/main.nf.test.snap b/modules/nf-core/prokka/tests/main.nf.test.snap index 35713a8f..874c989d 100644 --- a/modules/nf-core/prokka/tests/main.nf.test.snap +++ b/modules/nf-core/prokka/tests/main.nf.test.snap @@ -91,331 +91,5 @@ "nextflow": "24.04.3" }, "timestamp": "2024-07-30T12:34:20.447734" - }, - "Prokka - sarscov2 - genome.fasta.gz": { - "content": [ - [ - [ - { - "id": "test", - "single_end": false - }, - "test.gff:md5,5dbfb8fcf2db020564c16045976a0933" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.fna:md5,787307f29a263e5657cc276ebbf7e2b3" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.faa:md5,a4ceda83262b3c222a6b1f508fb9e24b" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.ffn:md5,80f474b5367b7ea5ed23791935f65e34" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.fsa:md5,71bbefcb7f12046bcd3263f58cfd5404" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.tbl:md5,d8f816a066ced94b62d9618b13fb8add" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.err:md5,b3daedc646fddd422824e2b3e5e9229d" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.txt:md5,b40e485ffc8eaf1feacf8d79d9751a33" - ] - ], - [ - [ - { - "id": "test", - "single_end": false - }, - "test.tsv:md5,da7c720c3018c5081d6a70b517b7d450" - ] - ], - [ - "versions.yml:md5,e83a22fe02167e290d90853b45650db9" - ] - ], - "meta": { - "nf-test": "0.9.2", - "nextflow": "24.10.3" - }, - "timestamp": "2024-12-19T09:48:05.110188714" - }, - "Prokka - sarscov2 - stub": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "1": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "10": [ - [ - { - "id": "test", - "single_end": false - }, - "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "11": [ - [ - { - "id": "test", - "single_end": false - }, - "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "12": [ - "versions.yml:md5,e83a22fe02167e290d90853b45650db9" - ], - "2": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "3": [ - [ - { - "id": "test", - "single_end": false - }, - "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "4": [ - [ - { - "id": "test", - "single_end": false - }, - "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "5": [ - [ - { - "id": "test", - "single_end": false - }, - "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "6": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "7": [ - [ - { - "id": "test", - "single_end": false - }, - "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "8": [ - [ - { - "id": "test", - "single_end": false - }, - "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "9": [ - [ - { - "id": "test", - "single_end": false - }, - "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "err": [ - [ - { - "id": "test", - "single_end": false - }, - "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "faa": [ - [ - { - "id": "test", - "single_end": false - }, - "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "ffn": [ - [ - { - "id": "test", - "single_end": false - }, - "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "fna": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "fsa": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "gbk": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "gff": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "log": [ - [ - { - "id": "test", - "single_end": false - }, - "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "sqn": [ - [ - { - "id": "test", - "single_end": false - }, - "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "tbl": [ - [ - { - "id": "test", - "single_end": false - }, - "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "tsv": [ - [ - { - "id": "test", - "single_end": false - }, - "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "txt": [ - [ - { - "id": "test", - "single_end": false - }, - "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "versions": [ - "versions.yml:md5,e83a22fe02167e290d90853b45650db9" - ] - } - ], - "meta": { - "nf-test": "0.9.2", - "nextflow": "24.10.3" - }, - "timestamp": "2025-01-06T10:51:57.362187225" } } \ No newline at end of file diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index d332362e..df5a33a8 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -53,7 +53,7 @@ nextflow_pipeline { ).match("macrel") }, // AMPcombi - { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("PROKKA_00019") }, + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("PROKKA_377") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), From 8f17a0f1825122c4af8362d93f4e2cf52114c19d Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 16 Jan 2025 10:07:23 +0100 Subject: [PATCH 093/175] Update something (to trigger CI tests) --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 84d0107a..3e6e0606 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) -- [#437](https://github.com/nf-core/funcscan/pull/437) Fixed error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) +- [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) ### `Dependencies` From 4fdaf8c170ff9cc6d4bf6d157c96e06fda054cba Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 16 Jan 2025 10:41:20 +0100 Subject: [PATCH 094/175] Patch mmseqs modules to version 15 instead of 16 --- .../nf-core/mmseqs/createdb/environment.yml | 2 +- modules/nf-core/mmseqs/createdb/main.nf | 4 +-- .../mmseqs/createdb/mmseqs-createdb.diff | 30 +++++++++++++++++ .../nf-core/mmseqs/createtsv/environment.yml | 2 +- modules/nf-core/mmseqs/createtsv/main.nf | 4 +-- .../mmseqs/createtsv/mmseqs-createtsv.diff | 32 +++++++++++++++++++ .../nf-core/mmseqs/databases/environment.yml | 2 +- modules/nf-core/mmseqs/databases/main.nf | 4 +-- .../mmseqs/databases/mmseqs-databases.diff | 30 +++++++++++++++++ 9 files changed, 101 insertions(+), 9 deletions(-) create mode 100644 modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff create mode 100644 modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff create mode 100644 modules/nf-core/mmseqs/databases/mmseqs-databases.diff diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 235ad03a..18547591 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf index ef113068..b7ac14c2 100644 --- a/modules/nf-core/mmseqs/createdb/main.nf +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -4,8 +4,8 @@ process MMSEQS_CREATEDB { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" input: tuple val(meta), path(sequence) diff --git a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff new file mode 100644 index 00000000..7124c302 --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff @@ -0,0 +1,30 @@ +Changes in module 'nf-core/mmseqs/createdb' +'modules/nf-core/mmseqs/createdb/meta.yml' is unchanged +Changes in 'mmseqs/createdb/main.nf': +--- modules/nf-core/mmseqs/createdb/main.nf ++++ modules/nf-core/mmseqs/createdb/main.nf +@@ -4,8 +4,8 @@ + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? +- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': +- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" ++ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': ++ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + tuple val(meta), path(sequence) + +Changes in 'mmseqs/createdb/environment.yml': +--- modules/nf-core/mmseqs/createdb/environment.yml ++++ modules/nf-core/mmseqs/createdb/environment.yml +@@ -2,4 +2,4 @@ + - conda-forge + - bioconda + dependencies: +- - bioconda::mmseqs2=16.747c6 ++ - bioconda::mmseqs2=15.6f452 + +'modules/nf-core/mmseqs/createdb/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index 235ad03a..18547591 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index b41b5c54..45eada85 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -5,8 +5,8 @@ process MMSEQS_CREATETSV { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" input: tuple val(meta), path(db_result) diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff new file mode 100644 index 00000000..7c183dc6 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff @@ -0,0 +1,32 @@ +Changes in module 'nf-core/mmseqs/createtsv' +'modules/nf-core/mmseqs/createtsv/meta.yml' is unchanged +Changes in 'mmseqs/createtsv/main.nf': +--- modules/nf-core/mmseqs/createtsv/main.nf ++++ modules/nf-core/mmseqs/createtsv/main.nf +@@ -5,8 +5,8 @@ + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? +- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': +- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" ++ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': ++ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + tuple val(meta), path(db_result) + +Changes in 'mmseqs/createtsv/environment.yml': +--- modules/nf-core/mmseqs/createtsv/environment.yml ++++ modules/nf-core/mmseqs/createtsv/environment.yml +@@ -2,4 +2,4 @@ + - conda-forge + - bioconda + dependencies: +- - bioconda::mmseqs2=16.747c6 ++ - bioconda::mmseqs2=15.6f452 + +'modules/nf-core/mmseqs/createtsv/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config' is unchanged +'modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap' is unchanged +************************************************************ diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index 235ad03a..18547591 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index 8f94eac5..ef38eed9 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -4,8 +4,8 @@ process MMSEQS_DATABASES { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" input: val database diff --git a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff new file mode 100644 index 00000000..9f66aa1c --- /dev/null +++ b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff @@ -0,0 +1,30 @@ +Changes in module 'nf-core/mmseqs/databases' +'modules/nf-core/mmseqs/databases/meta.yml' is unchanged +Changes in 'mmseqs/databases/main.nf': +--- modules/nf-core/mmseqs/databases/main.nf ++++ modules/nf-core/mmseqs/databases/main.nf +@@ -4,8 +4,8 @@ + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? +- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': +- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" ++ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': ++ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + val database + +Changes in 'mmseqs/databases/environment.yml': +--- modules/nf-core/mmseqs/databases/environment.yml ++++ modules/nf-core/mmseqs/databases/environment.yml +@@ -2,4 +2,4 @@ + - conda-forge + - bioconda + dependencies: +- - bioconda::mmseqs2=16.747c6 ++ - bioconda::mmseqs2=15.6f452 + +'modules/nf-core/mmseqs/databases/tests/main.nf.test' is unchanged +'modules/nf-core/mmseqs/databases/tests/main.nf.test.snap' is unchanged +************************************************************ From 1f919a35cdafdfe478b4765cbc44d2509a2000a1 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 17 Jan 2025 15:15:15 +0100 Subject: [PATCH 095/175] Update all mmseqs modules to v16, change `--search-type` default to have taxonomy workflow succeed --- modules.json | 16 ++++------ .../nf-core/mmseqs/createdb/environment.yml | 2 +- modules/nf-core/mmseqs/createdb/main.nf | 4 +-- .../mmseqs/createdb/mmseqs-createdb.diff | 30 ----------------- .../nf-core/mmseqs/createtsv/environment.yml | 2 +- modules/nf-core/mmseqs/createtsv/main.nf | 4 +-- .../mmseqs/createtsv/mmseqs-createtsv.diff | 32 ------------------- .../mmseqs/createtsv/tests/main.nf.test.snap | 24 ++++---------- .../nf-core/mmseqs/databases/environment.yml | 2 +- modules/nf-core/mmseqs/databases/main.nf | 4 +-- .../mmseqs/databases/mmseqs-databases.diff | 30 ----------------- .../nf-core/mmseqs/taxonomy/environment.yml | 2 +- modules/nf-core/mmseqs/taxonomy/main.nf | 4 +-- .../mmseqs/taxonomy/tests/main.nf.test.snap | 10 +++--- nextflow.config | 2 +- nextflow_schema.json | 2 +- 16 files changed, 31 insertions(+), 139 deletions(-) delete mode 100644 modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff delete mode 100644 modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff delete mode 100644 modules/nf-core/mmseqs/databases/mmseqs-databases.diff diff --git a/modules.json b/modules.json index a2b52ee1..7a3cd777 100644 --- a/modules.json +++ b/modules.json @@ -148,26 +148,22 @@ "mmseqs/createdb": { "branch": "master", "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", - "installed_by": ["modules"], - "patch": "modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff" + "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", - "installed_by": ["modules"], - "patch": "modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff" + "git_sha": "0306f1e9cc93049a210f32b52da3b180192aa003", + "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", - "installed_by": ["modules"], - "patch": "modules/nf-core/mmseqs/databases/mmseqs-databases.diff" + "installed_by": ["modules"] }, "mmseqs/taxonomy": { "branch": "master", - "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", - "installed_by": ["modules"], - "patch": "modules/nf-core/mmseqs/taxonomy/mmseqs-taxonomy.diff" + "git_sha": "0306f1e9cc93049a210f32b52da3b180192aa003", + "installed_by": ["modules"] }, "multiqc": { "branch": "master", diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 18547591..986f560d 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf index b7ac14c2..ef113068 100644 --- a/modules/nf-core/mmseqs/createdb/main.nf +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -4,8 +4,8 @@ process MMSEQS_CREATEDB { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: tuple val(meta), path(sequence) diff --git a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff b/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff deleted file mode 100644 index 7124c302..00000000 --- a/modules/nf-core/mmseqs/createdb/mmseqs-createdb.diff +++ /dev/null @@ -1,30 +0,0 @@ -Changes in module 'nf-core/mmseqs/createdb' -'modules/nf-core/mmseqs/createdb/meta.yml' is unchanged -Changes in 'mmseqs/createdb/main.nf': ---- modules/nf-core/mmseqs/createdb/main.nf -+++ modules/nf-core/mmseqs/createdb/main.nf -@@ -4,8 +4,8 @@ - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? -- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': -- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" -+ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': -+ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" - - input: - tuple val(meta), path(sequence) - -Changes in 'mmseqs/createdb/environment.yml': ---- modules/nf-core/mmseqs/createdb/environment.yml -+++ modules/nf-core/mmseqs/createdb/environment.yml -@@ -2,4 +2,4 @@ - - conda-forge - - bioconda - dependencies: -- - bioconda::mmseqs2=16.747c6 -+ - bioconda::mmseqs2=15.6f452 - -'modules/nf-core/mmseqs/createdb/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index 18547591..235ad03a 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index 45eada85..b41b5c54 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -5,8 +5,8 @@ process MMSEQS_CREATETSV { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: tuple val(meta), path(db_result) diff --git a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff b/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff deleted file mode 100644 index 7c183dc6..00000000 --- a/modules/nf-core/mmseqs/createtsv/mmseqs-createtsv.diff +++ /dev/null @@ -1,32 +0,0 @@ -Changes in module 'nf-core/mmseqs/createtsv' -'modules/nf-core/mmseqs/createtsv/meta.yml' is unchanged -Changes in 'mmseqs/createtsv/main.nf': ---- modules/nf-core/mmseqs/createtsv/main.nf -+++ modules/nf-core/mmseqs/createtsv/main.nf -@@ -5,8 +5,8 @@ - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? -- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': -- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" -+ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': -+ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" - - input: - tuple val(meta), path(db_result) - -Changes in 'mmseqs/createtsv/environment.yml': ---- modules/nf-core/mmseqs/createtsv/environment.yml -+++ modules/nf-core/mmseqs/createtsv/environment.yml -@@ -2,4 +2,4 @@ - - conda-forge - - bioconda - dependencies: -- - bioconda::mmseqs2=16.747c6 -+ - bioconda::mmseqs2=15.6f452 - -'modules/nf-core/mmseqs/createtsv/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config' is unchanged -'modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap index ad31aa06..8279c81e 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -73,36 +73,24 @@ "content": [ { "0": [ - [ - { - "id": "test_query", - "single_end": false - }, - "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" - ] + ], "1": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + ], "tsv": [ - [ - { - "id": "test_query", - "single_end": false - }, - "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" - ] + ], "versions": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + ] } ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-05T11:25:54.741775111" + "timestamp": "2025-01-16T14:29:41.214561285" }, "mmseqs/createtsv - sarscov2 - cluster": { "content": [ diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index 18547591..235ad03a 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=15.6f452 + - bioconda::mmseqs2=16.747c6 diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index ef38eed9..8f94eac5 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -4,8 +4,8 @@ process MMSEQS_DATABASES { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: val database diff --git a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff b/modules/nf-core/mmseqs/databases/mmseqs-databases.diff deleted file mode 100644 index 9f66aa1c..00000000 --- a/modules/nf-core/mmseqs/databases/mmseqs-databases.diff +++ /dev/null @@ -1,30 +0,0 @@ -Changes in module 'nf-core/mmseqs/databases' -'modules/nf-core/mmseqs/databases/meta.yml' is unchanged -Changes in 'mmseqs/databases/main.nf': ---- modules/nf-core/mmseqs/databases/main.nf -+++ modules/nf-core/mmseqs/databases/main.nf -@@ -4,8 +4,8 @@ - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? -- 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': -- 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" -+ 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': -+ 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" - - input: - val database - -Changes in 'mmseqs/databases/environment.yml': ---- modules/nf-core/mmseqs/databases/environment.yml -+++ modules/nf-core/mmseqs/databases/environment.yml -@@ -2,4 +2,4 @@ - - conda-forge - - bioconda - dependencies: -- - bioconda::mmseqs2=16.747c6 -+ - bioconda::mmseqs2=15.6f452 - -'modules/nf-core/mmseqs/databases/tests/main.nf.test' is unchanged -'modules/nf-core/mmseqs/databases/tests/main.nf.test.snap' is unchanged -************************************************************ diff --git a/modules/nf-core/mmseqs/taxonomy/environment.yml b/modules/nf-core/mmseqs/taxonomy/environment.yml index 65f1e5cd..c5b78bc7 100644 --- a/modules/nf-core/mmseqs/taxonomy/environment.yml +++ b/modules/nf-core/mmseqs/taxonomy/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::mmseqs2=15.6f452" + - "bioconda::mmseqs2=16.747c6" diff --git a/modules/nf-core/mmseqs/taxonomy/main.nf b/modules/nf-core/mmseqs/taxonomy/main.nf index 396abd1f..bb0caf23 100644 --- a/modules/nf-core/mmseqs/taxonomy/main.nf +++ b/modules/nf-core/mmseqs/taxonomy/main.nf @@ -4,8 +4,8 @@ process MMSEQS_TAXONOMY { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" input: tuple val(meta), path(db_query) diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap index 225680ac..8a21ce4f 100644 --- a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap @@ -59,7 +59,7 @@ ] ], "1": [ - "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + "versions.yml:md5,019af282b55a28b89c5376b4e7a70fe4" ], "db_taxonomy": [ [ @@ -100,14 +100,14 @@ ] ], "versions": [ - "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + "versions.yml:md5,019af282b55a28b89c5376b4e7a70fe4" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-08-09T10:12:00.148815" + "timestamp": "2025-01-16T12:52:06.466899117" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 85914230..ac10a1cb 100644 --- a/nextflow.config +++ b/nextflow.config @@ -45,7 +45,7 @@ params { taxa_classification_mmseqs_db_savetmp = false taxa_classification_mmseqs_taxonomy_savetmp = false - taxa_classification_mmseqs_taxonomy_searchtype = 2 + taxa_classification_mmseqs_taxonomy_searchtype = 3 taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' taxa_classification_mmseqs_taxonomy_taxlineage = 1 taxa_classification_mmseqs_taxonomy_sensitivity = 5.0 diff --git a/nextflow_schema.json b/nextflow_schema.json index b5fea956..b7a65129 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -140,7 +140,7 @@ }, "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", - "default": 2, + "default": 3, "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--search-type`", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" From 310a0be7e584a1818a52625ce9e62ccc5cfdb3ab Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 17 Jan 2025 15:58:18 +0100 Subject: [PATCH 096/175] Add reviewer requests --- CHANGELOG.md | 2 +- conf/base.config | 2 +- conf/modules.config | 18 +- docs/output.md | 13 +- docs/usage.md | 17 +- nextflow.config | 454 +++++++++--------- nextflow_schema.json | 34 +- subworkflows/local/amp.nf | 2 +- .../{function.nf => protein_annotation.nf} | 11 +- workflows/funcscan.nf | 38 +- 10 files changed, 305 insertions(+), 286 deletions(-) rename subworkflows/local/{function.nf => protein_annotation.nf} (81%) diff --git a/CHANGELOG.md b/CHANGELOG.md index 44be2dbe..376941fc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,8 +9,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2. (by @jfy133) - [#427](https://github.com/nf-core/funcscan/pull/427) AMPcombi now can use multiple other databases for classifications. (by @darcy220606) +- [#428](https://github.com/nf-core/funcscan/pull/428) Added InterProScan annotation workflow to the pipeline. The results are coupled to AMPcombi final table. (by @darcy220606) - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) -- [#428](https://github.com/nf-core/funcscan/pull/XXX) Added InterProScan annotation workflow to the pipeline. The results are coupled to AMPcombi final table. (by @darcy220606) ### `Fixed` diff --git a/conf/base.config b/conf/base.config index 09613474..7c1362ec 100644 --- a/conf/base.config +++ b/conf/base.config @@ -233,7 +233,7 @@ process { withName: INTERPROSCAN_DATABASE { memory = { 6.GB * task.attempt } - time = { 4.h * task.attempt } // Download might take longer with some Bandwidth! + time = { 4.h * task.attempt } cpus = { 6 * task.attempt } } diff --git a/conf/modules.config b/conf/modules.config index 91953e43..94b9bae3 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -99,9 +99,9 @@ process { withName: SEQKIT_SEQ_FILTER { ext.prefix = { "${meta.id}_cleaned.faa" } publishDir = [ - path: { "${params.outdir}/function/interproscan/" }, + path: { "${params.outdir}/protein_annotation/interproscan/" }, mode: params.publish_dir_mode, - enabled: { params.run_function_interproscan }, + enabled: { params.run_protein_annotation_interproscan }, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -121,16 +121,16 @@ process { withName: INTERPROSCAN { ext.prefix = { "${meta.id}_interproscan.faa" } publishDir = [ - path: { "${params.outdir}/function/interproscan/" }, + path: { "${params.outdir}/protein_annotation/interproscan/" }, mode: params.publish_dir_mode, - enabled: params.run_function_interproscan, + enabled: params.run_protein_annotation_interproscan, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - "--applications ${params.function_interproscan_applications}", - params.function_interproscan_enableprecalc ? '' : '--disable-precalc', - params.function_interproscan_enableresidueannot ? '' : '--disable-residue-annot', - params.function_interproscan_disableresidueannottsv ? '--enable-tsv-residue-annot' : '', + "--applications ${params.protein_annotation_interproscan_applications}", + params.protein_annotation_interproscan_enableprecalc ? '' : '--disable-precalc', + params.protein_annotation_interproscan_enableresidueannot ? '' : '--disable-residue-annot', + params.protein_annotation_interproscan_disableresidueannottsv ? '--enable-tsv-residue-annot' : '', "--formats tsv" ].join(' ').trim() } @@ -715,7 +715,7 @@ process { withName: AMP_DATABASE_DOWNLOAD { publishDir = [ - path: { "${params.outdir}/databases/" }, + path: { "${params.outdir}/databases/ampcombi/" }, mode: params.publish_dir_mode, enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, diff --git a/docs/output.md b/docs/output.md index 696d335e..edd7c5a9 100644 --- a/docs/output.md +++ b/docs/output.md @@ -25,7 +25,7 @@ results/ | ├── prodigal/ | ├── prokka/ | └── pyrodigal/ -├── function/ +├── protein_annotation/ | └── interproscan/ ├── amp/ | ├── ampir/ @@ -222,7 +222,7 @@ Output Summaries: [Bakta](https://github.com/oschwengers/bakta) is a tool for the rapid & standardised annotation of bacterial genomes and plasmids from both isolates and MAGs. It provides dbxref-rich, sORF-including and taxon-independent annotations in machine-readable JSON & bioinformatics standard file formats for automated downstream analysis. The output is used by some of the functional screening tools. -### Functional classifications +### Protein annotation [InterProScan](#interproscan) @@ -232,12 +232,12 @@ Output Summaries: Output files - `interproscan/` - - `_cleaned.faa`: clean version of the fasta files (amino acids) generated by one of the annotated tools. These contain sequences with no special character + - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta or Prokke). These contain sequences with no special characters (for eg. '*' or '-'). - `_interproscan_faa.tsv`: predicted proteins and domains using the InterPro database in TSV format
-[InterProScan](https://academic.oup.com/bioinformatics/article/30/9/1236/237988?login=true) (**a**nti**m**icrobial **p**eptide **p**rediction **i**n **r**) was designed to predict the protein function and and provide possible domain and motif information for the coding regions. It utilizes the InterPro database that consists of multiple sister databases such as PANTHER, ProSite, Pfam, etc. More details can be found in the [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html). +[InterProScan](https://academic.oup.com/bioinformatics/article/30/9/1236/237988?login=true) is designed to predict the protein function and and provide possible domain and motif information for the coding regions. It utilizes the InterPro database that consists of multiple sister databases such as PANTHER, ProSite, Pfam, etc. More details can be found in the [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html). ### AMP detection tools @@ -488,6 +488,11 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `/*_ampcombi.tsv`: summarised output in tsv format for each sample - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - `/*_mmseqs_matches.txt*`: alignment file generated by MMseqs2 for each sample + +:::info +In some cases, when the AMP workflow is turned on, only summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. +::: + AMP summary table header descriptions using DRAMP as reference database | Table column | Description | diff --git a/docs/usage.md b/docs/usage.md index 5459fb87..b52d8ea4 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -135,7 +135,7 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline ### InterProScan -[InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only functional classification tool that gives a snapshot of the protein families and domains for each coding region. By runnning this tool `--run_function_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared. This can be changed by downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and the path to the folder assigned. +[InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only protein annotation tool that gives a snapshot of the protein families and domains for each coding region. By giving `--run_protein_annotation_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. You can skip database downloading by the pipeline on each run by manually downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and giving the resulting directory path to `--protein_annotation_interproscan_db`. ```bash --function_interproscan_db 'path/to/InterPro_directory/' @@ -271,7 +271,8 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu ::: :::tip -If the `run_function_interproscan` is activated, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. +- If `--run_protein_annotation_interproscan` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. +- In some cases, when the AMP workflow is turned on, only the summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. ::: ### Abricate @@ -525,6 +526,18 @@ deepbgc_db/ └── myDetectors*.pkl ``` +### InterProScan + +[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation_interproscan` will download and unzip the (as of now) latest [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0. The database downloaded can be saved in the output directory `/databases/interproscan/*` if the `--save_db` is turned on. Note: the download can take upto 4 hours depending on teh bandwidth. + +A diifferent version of the database can be supplied to teh pipeline ba passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/interproscan_db/`. The directory can be created following with: + +``` +curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz -o interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz +tar -xzf interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz -C interproscan_db/ + +``` + ## Updating the pipeline When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: diff --git a/nextflow.config b/nextflow.config index b9728bfc..961a5150 100644 --- a/nextflow.config +++ b/nextflow.config @@ -10,255 +10,255 @@ params { // Input options - input = null + input = null // MultiQC options - multiqc_config = null - multiqc_title = null - multiqc_logo = null - max_multiqc_email_size = '25.MB' - multiqc_methods_description = null + multiqc_config = null + multiqc_title = null + multiqc_logo = null + max_multiqc_email_size = '25.MB' + multiqc_methods_description = null // Boilerplate options - outdir = null - publish_dir_mode = 'copy' - email = null - email_on_fail = null - plaintext_email = false - monochrome_logs = false - hook_url = null - help = false - help_full = false - show_hidden = false - version = false - pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' - trace_report_suffix = new java.util.Date().format('yyyy-MM-dd_HH-mm-ss') + outdir = null + publish_dir_mode = 'copy' + email = null + email_on_fail = null + plaintext_email = false + monochrome_logs = false + hook_url = null + help = false + help_full = false + show_hidden = false + version = false + pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' + trace_report_suffix = new java.util.Date().format('yyyy-MM-dd_HH-mm-ss') // Config options // Taxonomy classification options - run_taxa_classification = false - taxa_classification_tool = 'mmseqs2' - - taxa_classification_mmseqs_db = null - taxa_classification_mmseqs_db_id = 'Kalamari' - taxa_classification_mmseqs_db_savetmp = false - - taxa_classification_mmseqs_taxonomy_savetmp = false - taxa_classification_mmseqs_taxonomy_searchtype = 2 - taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' - taxa_classification_mmseqs_taxonomy_taxlineage = 1 - taxa_classification_mmseqs_taxonomy_sensitivity = 5.0 - taxa_classification_mmseqs_taxonomy_orffilters = 2.0 - taxa_classification_mmseqs_taxonomy_lcamode = 3 - taxa_classification_mmseqs_taxonomy_votemode = 1 + run_taxa_classification = false + taxa_classification_tool = 'mmseqs2' + + taxa_classification_mmseqs_db = null + taxa_classification_mmseqs_db_id = 'Kalamari' + taxa_classification_mmseqs_db_savetmp = false + + taxa_classification_mmseqs_taxonomy_savetmp = false + taxa_classification_mmseqs_taxonomy_searchtype = 2 + taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' + taxa_classification_mmseqs_taxonomy_taxlineage = 1 + taxa_classification_mmseqs_taxonomy_sensitivity = 5.0 + taxa_classification_mmseqs_taxonomy_orffilters = 2.0 + taxa_classification_mmseqs_taxonomy_lcamode = 3 + taxa_classification_mmseqs_taxonomy_votemode = 1 // Annotation options - annotation_tool = 'pyrodigal' - save_annotations = false - - annotation_prodigal_singlemode = false - annotation_prodigal_closed = false - annotation_prodigal_transtable = 11 - annotation_prodigal_forcenonsd = false - - annotation_pyrodigal_singlemode = false - annotation_pyrodigal_closed = false - annotation_pyrodigal_transtable = 11 - annotation_pyrodigal_forcenonsd = false - - annotation_bakta_db = null - annotation_bakta_db_downloadtype = 'full' - annotation_bakta_singlemode = false - annotation_bakta_mincontiglen = 1 - annotation_bakta_translationtable = 11 - annotation_bakta_gram = '?' - annotation_bakta_complete = false - annotation_bakta_renamecontigheaders = false - annotation_bakta_compliant = false - annotation_bakta_trna = false - annotation_bakta_tmrna = false - annotation_bakta_rrna = false - annotation_bakta_ncrna = false - annotation_bakta_ncrnaregion = false - annotation_bakta_crispr = false - annotation_bakta_skipcds = false - annotation_bakta_pseudo = false - annotation_bakta_skipsorf = false - annotation_bakta_gap = false - annotation_bakta_ori = false - annotation_bakta_activate_plot = false - - annotation_prokka_singlemode = false - annotation_prokka_rawproduct = false - annotation_prokka_kingdom = 'Bacteria' - annotation_prokka_gcode = 11 - annotation_prokka_cdsrnaolap = false - annotation_prokka_rnammer = false - annotation_prokka_mincontiglen = 1 - annotation_prokka_evalue = 0.000001 - annotation_prokka_coverage = 80 - annotation_prokka_compliant = true - annotation_prokka_addgenes = false - annotation_prokka_retaincontigheaders = false - - // Function classification options - run_function_interproscan = false - function_interproscan_db = null - function_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz' - function_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' - function_interproscan_enableprecalc = false - function_interproscan_enableresidueannot = false - function_interproscan_disableresidueannottsv = false + annotation_tool = 'pyrodigal' + save_annotations = false + + annotation_prodigal_singlemode = false + annotation_prodigal_closed = false + annotation_prodigal_transtable = 11 + annotation_prodigal_forcenonsd = false + + annotation_pyrodigal_singlemode = false + annotation_pyrodigal_closed = false + annotation_pyrodigal_transtable = 11 + annotation_pyrodigal_forcenonsd = false + + annotation_bakta_db = null + annotation_bakta_db_downloadtype = 'full' + annotation_bakta_singlemode = false + annotation_bakta_mincontiglen = 1 + annotation_bakta_translationtable = 11 + annotation_bakta_gram = '?' + annotation_bakta_complete = false + annotation_bakta_renamecontigheaders = false + annotation_bakta_compliant = false + annotation_bakta_trna = false + annotation_bakta_tmrna = false + annotation_bakta_rrna = false + annotation_bakta_ncrna = false + annotation_bakta_ncrnaregion = false + annotation_bakta_crispr = false + annotation_bakta_skipcds = false + annotation_bakta_pseudo = false + annotation_bakta_skipsorf = false + annotation_bakta_gap = false + annotation_bakta_ori = false + annotation_bakta_activate_plot = false + + annotation_prokka_singlemode = false + annotation_prokka_rawproduct = false + annotation_prokka_kingdom = 'Bacteria' + annotation_prokka_gcode = 11 + annotation_prokka_cdsrnaolap = false + annotation_prokka_rnammer = false + annotation_prokka_mincontiglen = 1 + annotation_prokka_evalue = 0.000001 + annotation_prokka_coverage = 80 + annotation_prokka_compliant = true + annotation_prokka_addgenes = false + annotation_prokka_retaincontigheaders = false + + // Protein_annotation options + run_protein_annotation_interproscan = false + protein_annotation_interproscan_db = null + protein_annotation_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz' + protein_annotation_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' + protein_annotation_interproscan_enableprecalc = false + protein_annotation_interproscan_enableresidueannot = false + protein_annotation_interproscan_disableresidueannottsv = false // Database downloading options - save_db = false + save_db = false // AMP options - run_amp_screening = false - - amp_skip_amplify = false - - amp_skip_macrel = false - - amp_skip_ampir = false - amp_ampir_model = 'precursor' - amp_ampir_minlength = 10 - - amp_run_hmmsearch = false - amp_hmmsearch_models = null - amp_hmmsearch_savealignments = false - amp_hmmsearch_savetargets = false - amp_hmmsearch_savedomains = false - - amp_ampcombi_db_id = 'DRAMP' - amp_ampcombi_db = null - amp_ampcombi_parsetables_cutoff = 0.6 - amp_ampcombi_parsetables_ampir = '.ampir.tsv' - amp_ampcombi_parsetables_amplify = '.amplify.tsv' - amp_ampcombi_parsetables_macrel = '.macrel.prediction' - amp_ampcombi_parsetables_hmmsearch = '.hmmer_hmmsearch.txt' - amp_ampcombi_parsetables_aalength = 120 - amp_ampcombi_parsetables_dbevalue = 5 - amp_ampcombi_parsetables_hmmevalue = 0.06 - amp_ampcombi_parsetables_windowstopcodon = 60 - amp_ampcombi_parsetables_windowtransport = 11 - amp_ampcombi_parsetables_removehitswostopcodons = false - amp_ampcombi_cluster_covmode = 0 - amp_ampcombi_cluster_mode = 1 - amp_ampcombi_cluster_coverage = 0.8 - amp_ampcombi_cluster_seqid = 0.4 - amp_ampcombi_cluster_sensitivity = 4.0 - amp_ampcombi_cluster_removesingletons = false - amp_ampcombi_cluster_minmembers = 0 + run_amp_screening = false + + amp_skip_amplify = false + + amp_skip_macrel = false + + amp_skip_ampir = false + amp_ampir_model = 'precursor' + amp_ampir_minlength = 10 + + amp_run_hmmsearch = false + amp_hmmsearch_models = null + amp_hmmsearch_savealignments = false + amp_hmmsearch_savetargets = false + amp_hmmsearch_savedomains = false + + amp_ampcombi_db_id = 'DRAMP' + amp_ampcombi_db = null + amp_ampcombi_parsetables_cutoff = 0.6 + amp_ampcombi_parsetables_ampir = '.ampir.tsv' + amp_ampcombi_parsetables_amplify = '.amplify.tsv' + amp_ampcombi_parsetables_macrel = '.macrel.prediction' + amp_ampcombi_parsetables_hmmsearch = '.hmmer_hmmsearch.txt' + amp_ampcombi_parsetables_aalength = 120 + amp_ampcombi_parsetables_dbevalue = 5 + amp_ampcombi_parsetables_hmmevalue = 0.06 + amp_ampcombi_parsetables_windowstopcodon = 60 + amp_ampcombi_parsetables_windowtransport = 11 + amp_ampcombi_parsetables_removehitswostopcodons = false + amp_ampcombi_cluster_covmode = 0 + amp_ampcombi_cluster_mode = 1 + amp_ampcombi_cluster_coverage = 0.8 + amp_ampcombi_cluster_seqid = 0.4 + amp_ampcombi_cluster_sensitivity = 4.0 + amp_ampcombi_cluster_removesingletons = false + amp_ampcombi_cluster_minmembers = 0 // ARG options - run_arg_screening = false - - arg_skip_fargene = false - arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' - arg_fargene_savetmpfiles = false - arg_fargene_minorflength = 90 - arg_fargene_score = null - arg_fargene_translationformat = 'pearson' - arg_fargene_orffinder = false - - arg_skip_rgi = false - arg_rgi_db = null - arg_rgi_savejson = false - arg_rgi_savetmpfiles = false - arg_rgi_alignmenttool = 'BLAST' - arg_rgi_includeloose = false - arg_rgi_includenudge = false - arg_rgi_lowquality = false - arg_rgi_data = 'NA' - arg_rgi_split_prodigal_jobs = true - - arg_skip_amrfinderplus = false - arg_amrfinderplus_db = null - arg_amrfinderplus_identmin = -1 - arg_amrfinderplus_coveragemin = 0.5 - arg_amrfinderplus_translationtable = 11 - arg_amrfinderplus_plus = false - arg_amrfinderplus_name = false - - arg_skip_deeparg = false - arg_deeparg_db = null - arg_deeparg_db_version = 2 + run_arg_screening = false + + arg_skip_fargene = false + arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' + arg_fargene_savetmpfiles = false + arg_fargene_minorflength = 90 + arg_fargene_score = null + arg_fargene_translationformat = 'pearson' + arg_fargene_orffinder = false + + arg_skip_rgi = false + arg_rgi_db = null + arg_rgi_savejson = false + arg_rgi_savetmpfiles = false + arg_rgi_alignmenttool = 'BLAST' + arg_rgi_includeloose = false + arg_rgi_includenudge = false + arg_rgi_lowquality = false + arg_rgi_data = 'NA' + arg_rgi_split_prodigal_jobs = true + + arg_skip_amrfinderplus = false + arg_amrfinderplus_db = null + arg_amrfinderplus_identmin = -1 + arg_amrfinderplus_coveragemin = 0.5 + arg_amrfinderplus_translationtable = 11 + arg_amrfinderplus_plus = false + arg_amrfinderplus_name = false + + arg_skip_deeparg = false + arg_deeparg_db = null + arg_deeparg_db_version = 2 // Make sure to update on module version bump! - arg_deeparg_model = 'LS' - arg_deeparg_minprob = 0.8 - arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1E-10 - arg_deeparg_alignmentoverlap = 0.8 - arg_deeparg_numalignmentsperentry = 1000 + arg_deeparg_model = 'LS' + arg_deeparg_minprob = 0.8 + arg_deeparg_alignmentidentity = 50 + arg_deeparg_alignmentevalue = 1E-10 + arg_deeparg_alignmentoverlap = 0.8 + arg_deeparg_numalignmentsperentry = 1000 - arg_skip_abricate = false - arg_abricate_db_id = 'ncbi' - arg_abricate_db = null - arg_abricate_minid = 80 - arg_abricate_mincov = 80 + arg_skip_abricate = false + arg_abricate_db_id = 'ncbi' + arg_abricate_db = null + arg_abricate_minid = 80 + arg_abricate_mincov = 80 - arg_hamronization_summarizeformat = 'tsv' + arg_hamronization_summarizeformat = 'tsv' - arg_skip_argnorm = false + arg_skip_argnorm = false // BGC options - run_bgc_screening = false - - bgc_mincontiglength = 3000 - bgc_savefilteredcontigs = false - - bgc_skip_antismash = false - bgc_antismash_db = null - bgc_antismash_installdir = null - bgc_antismash_cbgeneral = false - bgc_antismash_cbknownclusters = false - bgc_antismash_cbsubclusters = false - bgc_antismash_smcogtrees = false - bgc_antismash_ccmibig = false - bgc_antismash_contigminlength = 3000 - bgc_antismash_hmmdetectionstrictness = 'relaxed' - bgc_antismash_pfam2go = false - bgc_antismash_rre = false - bgc_antismash_taxon = 'bacteria' - bgc_antismash_tfbs = false - - bgc_skip_deepbgc = false - bgc_deepbgc_db = null - bgc_deepbgc_score = 0.5 - bgc_deepbgc_prodigalsinglemode = false - bgc_deepbgc_mergemaxproteingap = 0 - bgc_deepbgc_mergemaxnuclgap = 0 - bgc_deepbgc_minnucl = 1 - bgc_deepbgc_minproteins = 1 - bgc_deepbgc_mindomains = 1 - bgc_deepbgc_minbiodomains = 0 - bgc_deepbgc_classifierscore = 0.5 - - bgc_skip_gecco = false - bgc_gecco_cds = 3 - bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 1E-9 - bgc_gecco_edgedistance = 0 - bgc_gecco_mask = false - - bgc_run_hmmsearch = false - bgc_hmmsearch_models = null - bgc_hmmsearch_savealignments = false - bgc_hmmsearch_savetargets = false - bgc_hmmsearch_savedomains = false + run_bgc_screening = false + + bgc_mincontiglength = 3000 + bgc_savefilteredcontigs = false + + bgc_skip_antismash = false + bgc_antismash_db = null + bgc_antismash_installdir = null + bgc_antismash_cbgeneral = false + bgc_antismash_cbknownclusters = false + bgc_antismash_cbsubclusters = false + bgc_antismash_smcogtrees = false + bgc_antismash_ccmibig = false + bgc_antismash_contigminlength = 3000 + bgc_antismash_hmmdetectionstrictness = 'relaxed' + bgc_antismash_pfam2go = false + bgc_antismash_rre = false + bgc_antismash_taxon = 'bacteria' + bgc_antismash_tfbs = false + + bgc_skip_deepbgc = false + bgc_deepbgc_db = null + bgc_deepbgc_score = 0.5 + bgc_deepbgc_prodigalsinglemode = false + bgc_deepbgc_mergemaxproteingap = 0 + bgc_deepbgc_mergemaxnuclgap = 0 + bgc_deepbgc_minnucl = 1 + bgc_deepbgc_minproteins = 1 + bgc_deepbgc_mindomains = 1 + bgc_deepbgc_minbiodomains = 0 + bgc_deepbgc_classifierscore = 0.5 + + bgc_skip_gecco = false + bgc_gecco_cds = 3 + bgc_gecco_threshold = 0.8 + bgc_gecco_pfilter = 1E-9 + bgc_gecco_edgedistance = 0 + bgc_gecco_mask = false + + bgc_run_hmmsearch = false + bgc_hmmsearch_models = null + bgc_hmmsearch_savealignments = false + bgc_hmmsearch_savetargets = false + bgc_hmmsearch_savedomains = false // Config options - config_profile_name = null - config_profile_description = null + config_profile_name = null + config_profile_description = null - custom_config_version = 'master' - custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - config_profile_contact = null - config_profile_url = null + custom_config_version = 'master' + custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + config_profile_contact = null + config_profile_url = null // Schema validation default options - validate_params = true + validate_params = true } // Load base.config by default for all pipelines @@ -266,10 +266,10 @@ includeConfig 'conf/base.config' profiles { debug { - dumpHashes = true - process.beforeScript = 'echo $HOSTNAME' - cleanup = false - nextflow.enable.configProcessNamesValidation = true + dumpHashes = true + process.beforeScript = 'echo $HOSTNAME' + cleanup = false + nextflow.enable.configProcessNamesValidation = true } conda { conda.enabled = true diff --git a/nextflow_schema.json b/nextflow_schema.json index 4028d21e..05e818af 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -508,51 +508,51 @@ }, "fa_icon": "fas fa-file-signature" }, - "function_interproscan": { - "title": "Function: INTERPROSCAN", + "protein_annotation": { + "title": "Protein Annotation: INTERPROSCAN", "type": "object", "description": "Functionally annotates all annotated coding regions.", "default": "", "properties": { - "run_function_interproscan": { + "run_protein_annotation_interproscan": { "type": "boolean", "description": "Activates the functional annotation of annotated coding regions.", "help_text": "Activates the annotation of annotated coding regions using [InterProScan](https://github.com/ebi-pf-team/interproscan). These annotate the locus tags to protein and domain levels according to the InterPro database. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html)." }, - "function_interproscan_db_url": { + "protein_annotation_interproscan_db_url": { "type": "string", "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz", - "help_text": "This allows the user to change the default InterProScan version for coding region functional annotation, which allows for the latest release usage. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", + "help_text": "This allows the user to change the InterProScan database version that for coding region functional annotation that the pipeline will download for you automatically if you don't supply a pre-supplied database to `--protein_annotation_interproscan_db`. Changing this URL allows for the use of the latest database release. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", "description": "Change the database version used for annotation." }, - "function_interproscan_db": { + "protein_annotation_interproscan_db": { "type": "string", - "help_text": "Use this to supply the path to a pre- downloaded InterProScan database. This can be any unziped InterProScan version. By default the database version '5.67-99.0' is downloaded. \n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", + "help_text": "Use this to supply the path to a pre-downloaded InterProScan database. This can be any unzipped InterProScan version. By default the database version '5.67-99.0' is downloaded. \n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", "description": "Path to pre-downloaded database." }, - "function_interproscan_applications": { + "protein_annotation_interproscan_applications": { "type": "string", "default": "PANTHER,ProSiteProfiles,ProSitePatterns,Pfam", - "help_text": "Assigns the database /s to be used to annotate the coding regions annotated during the 'ANNOTATION' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. \n\nNOTE: Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`", + "help_text": "A comma separated string specifying the database(s) to be used to annotate the coding regions annotated during the 'ANNOTATION' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. \n\nNOTE: Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`", "description": "Assigns the database /s to be used to annotate the coding regions." }, - "function_interproscan_enableprecalc": { + "protein_annotation_interproscan_enableprecalc": { "type": "boolean", - "help_text": "This decreases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", + "help_text": "This increases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", "description": "Pre-calculates residue mutual matches." }, - "function_interproscan_enableresidueannot": { + "protein_annotation_interproscan_enableresidueannot": { "type": "boolean", - "help_text": "This removes the residue annotation from the final XML and JSON output files, which we do not supply as output files from InerProScan. This is by default turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", + "help_text": "Activating this flag will remove the residue annotation from the final XML and JSON output files, which we do not supply as output files from InerProScan. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", "description": "Enable residue annotation in XML and JSON files." }, - "function_interproscan_disableresidueannottsv": { + "protein_annotation_interproscan_disableresidueannottsv": { "type": "boolean", - "help_text": "This disables the addition of the annotations assigned according to the databases activated to the final `_interproscan.tsv` file. Turning this ON will remove the annotations from the final table. We don't recommend turning this ON to ensure a successful run. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--enable-tsv-residue-annot`\n", + "help_text": "This disables the addition of the annotations assigned according to the databases activated to the final `_interproscan.tsv` file. Turning this on will remove the annotations from the final table. It is not recommended to use this option, as it will cause a run failure because the format of the resulting files will no longer be adequate for integration in the final summary tables. Currently, only applicable for AMPcombi2. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--enable-tsv-residue-annot`\n", "description": "Removes annotations from TSV file." } }, - "help_text": "This subworkflow adds functional information to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow. " + "help_text": "This subworkflow adds additional protein annotations to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow. " }, "database_downloading_options": { "title": "Database downloading options", @@ -1619,7 +1619,7 @@ "$ref": "#/$defs/annotation_pyrodigal" }, { - "$ref": "#/$defs/function_interproscan" + "$ref": "#/$defs/protein_annotation" }, { "$ref": "#/$defs/database_downloading_options" diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 77665f28..7bab1f57 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -130,7 +130,7 @@ workflow AMP { ch_summary_count = ch_ampcombi_summaries.map { it.size() }.sum() if ( ch_summary_count == 0 || ch_summary_count == 1 ) { - log.warn("[nf-core/funcscan] AMPCOMBI2: ${ch_summary_count} file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") + log.warn("[nf-core/funcscan] AMPCOMBI2: ${ch_summary_count} file(s) passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.") } else { AMPCOMBI2_COMPLETE(ch_ampcombi_summaries) ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) diff --git a/subworkflows/local/function.nf b/subworkflows/local/protein_annotation.nf similarity index 81% rename from subworkflows/local/function.nf rename to subworkflows/local/protein_annotation.nf index 4e08bf08..d8189343 100644 --- a/subworkflows/local/function.nf +++ b/subworkflows/local/protein_annotation.nf @@ -5,7 +5,7 @@ include { INTERPROSCAN_DATABASE } from '../../modules/local/interproscan_download' include { INTERPROSCAN } from '../../modules/nf-core/interproscan/main' -workflow FUNCTION { +workflow PROTEIN_ANNOTATION { take: faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) @@ -17,18 +17,19 @@ workflow FUNCTION { ch_faa_for_interproscan = faas - if ( params.function_interproscan_db != null ) { + if ( params.protein_annotation_interproscan_db != null ) { ch_interproscan_db = Channel - .fromPath( params.function_interproscan_db ) + .fromPath( params.protein_annotation_interproscan_db ) .first() } else { - INTERPROSCAN_DATABASE ( params.function_interproscan_db_url ) + INTERPROSCAN_DATABASE ( params.protein_annotation_interproscan_db_url ) ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) } INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) - ch_interproscan_tsv = ch_interproscan_tsv.mix(INTERPROSCAN.out.tsv) + ch_versions = ch_versions.mix( INTERPROSCAN.out.versions ) + ch_interproscan_tsv = ch_interproscan_tsv.mix( INTERPROSCAN.out.tsv ) // Current INTERPROSCAN version 5.59_91.0 only includes 13 columns and not 15 which ampcombi expects, so we added them here ch_interproscan_tsv_modified = INTERPROSCAN.out.tsv diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 6becdd5a..453dbd87 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -4,11 +4,11 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { paramsSummaryMap } from 'plugin/nf-schema' -include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-schema' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -19,12 +19,12 @@ include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { ANNOTATION } from '../subworkflows/local/annotation' -include { FUNCTION } from '../subworkflows/local/function' -include { AMP } from '../subworkflows/local/amp' -include { ARG } from '../subworkflows/local/arg' -include { BGC } from '../subworkflows/local/bgc' -include { TAXA_CLASS } from '../subworkflows/local/taxa_class' +include { ANNOTATION } from '../subworkflows/local/annotation' +include { PROTEIN_ANNOTATION } from '../subworkflows/local/protein_annotation' +include { AMP } from '../subworkflows/local/amp' +include { ARG } from '../subworkflows/local/arg' +include { BGC } from '../subworkflows/local/bgc' +include { TAXA_CLASS } from '../subworkflows/local/taxa_class' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -177,9 +177,9 @@ workflow FUNCSCAN { } /* - FUNCTION + PROTEIN ANNOTATION */ - if (params.run_function_interproscan) { + if (params.run_protein_annotation_interproscan) { def filtered_faas = ch_prepped_input.faas.filter { meta, file -> if (file != [] && file.isEmpty()) { log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") @@ -189,16 +189,16 @@ workflow FUNCSCAN { SEQKIT_SEQ_FILTER(filtered_faas) ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) - ch_input_for_function = SEQKIT_SEQ_FILTER.out.fastx + ch_input_for_protein_annotation = SEQKIT_SEQ_FILTER.out.fastx - FUNCTION ( - ch_input_for_function + PROTEIN_ANNOTATION ( + ch_input_for_protein_annotation ) - ch_versions = ch_versions.mix(FUNCTION.out.versions) + ch_versions = ch_versions.mix(PROTEIN_ANNOTATION.out.versions) - ch_interproscan_tsv = FUNCTION.out.tsv.map { meta, file -> + ch_interproscan_tsv = PROTEIN_ANNOTATION.out.tsv.map { meta, file -> if (file == [] || file.isEmpty()) { - log.warn("[nf-core/funcscan] Functional annotation with INTERPROSCAN produced an empty TSV file. Passing empty file for ${meta.id}.") + log.warn("[nf-core/funcscan] Protein annotation with INTERPROSCAN produced an empty TSV file. No protein annotation will be added for ${meta.id}.") [meta, []] } else { [meta, file] From 8c8aeaf4818253acf1d8b7897ea26d8da56469d9 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 17 Jan 2025 16:14:42 +0100 Subject: [PATCH 097/175] fix prettier --- docs/output.md | 4 ++-- docs/usage.md | 5 +++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/docs/output.md b/docs/output.md index edd7c5a9..06ce1068 100644 --- a/docs/output.md +++ b/docs/output.md @@ -232,7 +232,7 @@ Output Summaries: Output files - `interproscan/` - - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta or Prokke). These contain sequences with no special characters (for eg. '*' or '-'). + - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta or Prokke). These contain sequences with no special characters (for eg. '\*' or '-'). - `_interproscan_faa.tsv`: predicted proteins and domains using the InterPro database in TSV format
@@ -490,7 +490,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `/*_mmseqs_matches.txt*`: alignment file generated by MMseqs2 for each sample :::info -In some cases, when the AMP workflow is turned on, only summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. +In some cases, when the AMP workflow is turned on, only summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. ::: AMP summary table header descriptions using DRAMP as reference database diff --git a/docs/usage.md b/docs/usage.md index b52d8ea4..d8d5e0ad 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -271,9 +271,10 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu ::: :::tip + - If `--run_protein_annotation_interproscan` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. -- In some cases, when the AMP workflow is turned on, only the summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. -::: +- In some cases, when the AMP workflow is turned on, only the summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. + ::: ### Abricate From 3cbf8b163f477a42fba8bfc549ed960946e1329c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Sun, 19 Jan 2025 15:25:27 +0000 Subject: [PATCH 098/175] [automated] Fix code linting --- modules/nf-core/mmseqs/createdb/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 986f560d..235ad03a 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 \ No newline at end of file + - bioconda::mmseqs2=16.747c6 From 296c032fb32729e4764d271752bfe017264c977b Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Mon, 20 Jan 2025 14:35:31 +0000 Subject: [PATCH 099/175] Template update for nf-core/tools version 3.1.2 --- .github/PULL_REQUEST_TEMPLATE.md | 4 +- .github/workflows/ci.yml | 2 + .github/workflows/download_pipeline.yml | 28 +- .nf-core.yml | 7 +- CHANGELOG.md | 2 +- CITATIONS.md | 4 +- README.md | 12 +- assets/multiqc_config.yml | 4 +- assets/nf-core-funcscan_logo_light.png | Bin 74373 -> 74373 bytes assets/schema_input.json | 2 +- conf/igenomes.config | 440 ------------------ conf/igenomes_ignored.config | 9 - conf/modules.config | 4 - conf/test.config | 3 +- conf/test_full.config | 4 +- docs/images/nf-core-funcscan_logo_dark.png | Bin 28033 -> 28033 bytes docs/images/nf-core-funcscan_logo_light.png | Bin 24197 -> 24169 bytes docs/output.md | 15 +- docs/usage.md | 3 +- main.nf | 13 - modules.json | 5 - modules/nf-core/fastqc/environment.yml | 5 - modules/nf-core/fastqc/main.nf | 64 --- modules/nf-core/fastqc/meta.yml | 67 --- modules/nf-core/fastqc/tests/main.nf.test | 309 ------------ .../nf-core/fastqc/tests/main.nf.test.snap | 392 ---------------- modules/nf-core/fastqc/tests/tags.yml | 2 - nextflow.config | 16 +- nextflow_schema.json | 44 +- ro-crate-metadata.json | 41 +- .../utils_nfcore_funcscan_pipeline/main.nf | 38 -- workflows/funcscan.nf | 9 - 32 files changed, 64 insertions(+), 1484 deletions(-) delete mode 100644 conf/igenomes.config delete mode 100644 conf/igenomes_ignored.config delete mode 100644 modules/nf-core/fastqc/environment.yml delete mode 100644 modules/nf-core/fastqc/main.nf delete mode 100644 modules/nf-core/fastqc/meta.yml delete mode 100644 modules/nf-core/fastqc/tests/main.nf.test delete mode 100644 modules/nf-core/fastqc/tests/main.nf.test.snap delete mode 100644 modules/nf-core/fastqc/tests/tags.yml diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 565c77f8..b6e5cebd 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -8,14 +8,14 @@ These are the most common things requested on pull requests (PRs). Remember that PRs should be made against the dev branch, unless you're preparing a pipeline release. -Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/funcscan/tree/main/.github/CONTRIBUTING.md) +Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) --> ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/main/.github/CONTRIBUTING.md) +- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core pipelines lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 72e51e1f..6b0678b7 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -46,6 +46,8 @@ jobs: steps: - name: Check out pipeline code uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # v4 + with: + fetch-depth: 0 - name: Set up Nextflow uses: nf-core/setup-nextflow@v2 diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 13b51e2c..ab06316e 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -34,6 +34,17 @@ jobs: REPO_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPO_LOWERCASE }} REPOTITLE_LOWERCASE: ${{ steps.get_repo_properties.outputs.REPOTITLE_LOWERCASE }} REPO_BRANCH: ${{ steps.get_repo_properties.outputs.REPO_BRANCH }} + steps: + - name: Get the repository name and current branch + id: get_repo_properties + run: | + echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> "$GITHUB_OUTPUT" + echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> "$GITHUB_OUTPUT" + echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> "$GITHUB_OUTPUT" + + download: + runs-on: ubuntu-latest + needs: configure steps: - name: Install Nextflow uses: nf-core/setup-nextflow@v2 @@ -56,21 +67,10 @@ jobs: python -m pip install --upgrade pip pip install git+https://github.com/nf-core/tools.git@dev - - name: Get the repository name and current branch set as environment variable - id: get_repo_properties - run: | - echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> "$GITHUB_OUTPUT" - echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> "$GITHUB_OUTPUT" - echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> "$GITHUB_OUTPUT" - - name: Make a cache directory for the container images run: | mkdir -p ./singularity_container_images - download: - runs-on: ubuntu-latest - needs: configure - steps: - name: Download the pipeline env: NXF_SINGULARITY_CACHEDIR: ./singularity_container_images @@ -87,6 +87,9 @@ jobs: - name: Inspect download run: tree ./${{ needs.configure.outputs.REPOTITLE_LOWERCASE }} + - name: Inspect container images + run: tree ./singularity_container_images | tee ./container_initial + - name: Count the downloaded number of container images id: count_initial run: | @@ -123,7 +126,8 @@ jobs: final_count=${{ steps.count_afterwards.outputs.IMAGE_COUNT_AFTER }} difference=$((final_count - initial_count)) echo "$difference additional container images were \n downloaded at runtime . The pipeline has no support for offline runs!" - tree ./singularity_container_images + tree ./singularity_container_images > ./container_afterwards + diff ./container_initial ./container_afterwards exit 1 else echo "The pipeline can be downloaded successfully!" diff --git a/.nf-core.yml b/.nf-core.yml index 31d1c17b..801c4134 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,6 +1,6 @@ lint: actions_ci: false -nf_core_version: 3.1.1 +nf_core_version: 3.1.2 repository_type: pipeline template: author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James @@ -11,4 +11,7 @@ template: name: funcscan org: nf-core outdir: . - version: 2.0.0 + skip_features: + - igenomes + - fastqc + version: 2.1.0dev diff --git a/CHANGELOG.md b/CHANGELOG.md index de392b4c..a1d052a9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.0.0 - [date] +## v2.1.0dev - [date] Initial release of nf-core/funcscan, created with the [nf-core](https://nf-co.re/) template. diff --git a/CITATIONS.md b/CITATIONS.md index 365d4b0a..786f39ed 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -10,9 +10,7 @@ ## Pipeline tools -- [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) - -> Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online].- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) +- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. diff --git a/README.md b/README.md index e315bfec..521317a1 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,9 @@ nf-core/funcscan -[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) + + +[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) @@ -27,12 +29,12 @@ -1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) +2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) ## Usage > [!NOTE] -> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. - + + + An extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file. diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 7ff9d40a..bf128717 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-funcscan-methods-description": order: -1000 diff --git a/assets/nf-core-funcscan_logo_light.png b/assets/nf-core-funcscan_logo_light.png index 24b2ae9504eb2e411b7b2123ec795b412302cd14..f63ae1f578d07b38b7e68ffa7cdf681b4b14b9bb 100644 GIT binary patch delta 22124 zcmZ6ydpy(q|3AK&Oeb=cNJg@VBvLWQu9O)?sX64>Q3pAWk;5iekz>84R2F5H%sB}g znM=|-OjB~mShZLVBhtv}_nfZl`nO2W5e0KY@hn`LCLLMaWM<5@i4->l~KBS^!4OdA40wFgoy)Q z%(%tUGy7#cT`XUF%*9{Gi#$^~K9by9MP*sDzmz@9E#(i^py|hEK#g8=0 z70aVX)kf?2hMO;3crxrgQ!)}{ujlO;G=(Hh9UdJSosF^!?>~AOjdR(VdcfHkYkKA{ zdgkB{{`uU)D>Wsz`mu;!18rFp@J}5Rpb> zy9Mz2p{GBN!I`qIuq>CDxEw`lM|3of8|88G)@OR=uDlv7suMUtt2MB`+S9m3g+w%< znO*t1*0uiV%u&~o7r`s*@Bc-e=#zWDfxl%`NiDp-F~=%CA%5oYtYxKU`L^Z|&v2t9 zR5-OOI=a;6)tSs1*H6-eGpvzuI}R$$+CzhA`eW_pCLTghW2!iYg+J-WIVs3smyvyC z8eU?2HM7ym7t4;vnvEs(encK3HE5qRY2Na&6%pt7J$Oih8KB?CtKG_MyUD)Kwk6xT 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provided with params.input", "type": "array", diff --git a/conf/igenomes.config b/conf/igenomes.config deleted file mode 100644 index 3f114377..00000000 --- a/conf/igenomes.config +++ /dev/null @@ -1,440 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for iGenomes paths -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Defines reference genomes using iGenome paths. - Can be used by any config that customises the base path using: - $params.igenomes_base / --igenomes_base ----------------------------------------------------------------------------------------- -*/ - -params { - // illumina iGenomes reference file paths - genomes { - 'GRCh37' { - fasta = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/GRCh37-blacklist.bed" - } - 'GRCh38' { - fasta = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'CHM13' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/BWAIndex/" - bwamem2 = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/BWAmem2Index/" - gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/CHM13/Annotation/Genes/genes.gtf" - gff = "ftp://ftp.ncbi.nlm.nih.gov/genomes/all/GCF/009/914/755/GCF_009914755.1_T2T-CHM13v2.0/GCF_009914755.1_T2T-CHM13v2.0_genomic.gff.gz" - mito_name = "chrM" - } - 'GRCm38' { - fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/GRCm38-blacklist.bed" - } - 'TAIR10' { - fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/README.txt" - mito_name = "Mt" - } - 'EB2' { - fasta = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/README.txt" - } - 'UMD3.1' { - fasta = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/README.txt" - mito_name = "MT" - } - 'WBcel235' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.bed" - mito_name = "MtDNA" - macs_gsize = "9e7" - } - 'CanFam3.1' { - fasta = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/README.txt" - mito_name = "MT" - } - 'GRCz10' { - fasta = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'BDGP6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.bed" - mito_name = "M" - macs_gsize = "1.2e8" - } - 'EquCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/README.txt" - mito_name = "MT" - } - 'EB1' { - fasta = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/README.txt" - } - 'Galgal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'Gm01' { - fasta = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/README.txt" - } - 'Mmul_1' { - fasta = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/README.txt" - mito_name = "MT" - } - 'IRGSP-1.0' { - fasta = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'CHIMP2.1.4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/README.txt" - mito_name = "MT" - } - 'Rnor_5.0' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_5.0/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'Rnor_6.0' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'R64-1-1' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.bed" - mito_name = "MT" - macs_gsize = "1.2e7" - } - 'EF2' { - fasta = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.21e7" - } - 'Sbi1' { - fasta = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/README.txt" - } - 'Sscrofa10.2' { - fasta = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/README.txt" - mito_name = "MT" - } - 'AGPv3' { - fasta = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'hg38' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'hg19' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg19-blacklist.bed" - } - 'mm10' { - fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/mm10-blacklist.bed" - } - 'bosTau8' { - fasta = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'ce10' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "9e7" - } - 'canFam3' { - fasta = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/README.txt" - mito_name = "chrM" - } - 'danRer10' { - fasta = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.37e9" - } - 'dm6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.2e8" - } - 'equCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/README.txt" - mito_name = "chrM" - } - 'galGal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/README.txt" - mito_name = "chrM" - } - 'panTro4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/README.txt" - mito_name = "chrM" - } - 'rn6' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'sacCer3' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BismarkIndex/" - readme = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.2e7" - } - 'susScr3' { - fasta = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/version0.6.0/" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/README.txt" - mito_name = "chrM" - } - } -} diff --git a/conf/igenomes_ignored.config b/conf/igenomes_ignored.config deleted file mode 100644 index b4034d82..00000000 --- a/conf/igenomes_ignored.config +++ /dev/null @@ -1,9 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for iGenomes paths -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Empty genomes dictionary to use when igenomes is ignored. ----------------------------------------------------------------------------------------- -*/ - -params.genomes = [:] diff --git a/conf/modules.config b/conf/modules.config index d203d2b6..f0b0d55a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,10 +18,6 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - withName: FASTQC { - ext.args = '--quiet' - } - withName: 'MULTIQC' { ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ diff --git a/conf/test.config b/conf/test.config index ece9397d..a9cafda1 100644 --- a/conf/test.config +++ b/conf/test.config @@ -25,6 +25,5 @@ params { // Input data // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets // TODO nf-core: Give any required params for the test so that command line flags are not needed - input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv'// Genome references - genome = 'R64-1-1' + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' } diff --git a/conf/test_full.config b/conf/test_full.config index b919e3e2..01f50de9 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -19,6 +19,6 @@ params { // TODO nf-core: Give any required params for the test so that command line flags are not needed input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_full_illumina_amplicon.csv' - // Genome references - genome = 'R64-1-1' + // Fasta references + fasta = params.pipelines_testdata_base_path + 'viralrecon/genome/NC_045512.2/GCF_009858895.2_ASM985889v3_genomic.200409.fna.gz' } diff --git a/docs/images/nf-core-funcscan_logo_dark.png b/docs/images/nf-core-funcscan_logo_dark.png index be2cadd4ccb4e8c0f8e49f5c1686646ff9af5e9b..9c13157836aa0b466f634715c218fa5c3d574258 100644 GIT binary patch literal 28033 zcmd42^;a9r^9C9`#jOzBy|@>LP`tQ9p`-+Nr%>FjxI?j0B)GdvvEuGpDDHmqe!lnq z5BHaxljQ8q%?+~U{Sg498S5(2c#v_?&i)qE8KV>4SH()p|vc+Hy@*Pb<& z+uBd*o3-tAlbX(t0z3T;cMVu*89aXTI|Y53XoWR=nfNO_vF|hCl{4;ztw*cRP%P+8 zlgeqiY1$=BW$Y->X*w8)g+{?Gt2+pVO3&0!d?g+AJmR*QmAI{3#8)s52qoH7mz_oL zN$kn15466Bbxci&U zl`}9=R`M$puM7K<4irfA=f+-MkIQmMFOtiak^WrSf=+$^v|&le_TIhciOz*oiFccK zWOO~eN@*b{c^0qJZKfG#61YCIqSFW^^#ViWGmCQI9sUq$oZ2zB&MSlT4E2EXq7GV3`QJrCP>7&$jwC9GMBL2Jo^h0djNYYGLYdakYooNL{ 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zTR&m3l9#**?HR4HQyPFG7JEJ=Sk*$Hf0f?O{aeGWnLH`}Y4MZ=e3V>@)%nrd&fk%n zg%2t0ZM`U#_|s09V)LV~HLw z@BnQg+k~DHR4I!vOX{WF%+yPf|Ls(hS}v~L^H;V@lE{ z0aqeP56c#hLDvmkMS4%7gc5oRk!v73q!hr1R#`eO3K(XBsEfI{snIji5DY^U>T%xQ zy;wuWW>gRs!G;5F_wXvO{8;kcgmODf_isYi+U z6_pX+^Bg4B^jK1*7;qpUB2>h^yW|(LCPEr34 D(dr2l diff --git a/docs/output.md b/docs/output.md index d5f4b8fc..0930a256 100644 --- a/docs/output.md +++ b/docs/output.md @@ -12,21 +12,10 @@ The directories listed below will be created in the results directory after the The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: -- [FastQC](#fastqc) - Raw read QC- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline +- [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline - [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution -### FastQC - -

-Output files - -- `fastqc/` - - `*_fastqc.html`: FastQC report containing quality metrics. - - `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images. - -
- -[FastQC](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/) gives general quality metrics about your sequenced reads. It provides information about the quality score distribution across your reads, per base sequence content (%A/T/G/C), adapter contamination and overrepresented sequences. For further reading and documentation see the [FastQC help pages](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/).### MultiQC +### MultiQC
Output files diff --git a/docs/usage.md b/docs/usage.md index f1d3f4b5..eabfa48d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -57,7 +57,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p The typical command for running the pipeline is as follows: ```bash -nextflow run nf-core/funcscan --input ./samplesheet.csv --outdir ./results --genome GRCh37 -profile docker +nextflow run nf-core/funcscan --input ./samplesheet.csv --outdir ./results -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. @@ -89,7 +89,6 @@ with: ```yaml title="params.yaml" input: './samplesheet.csv' outdir: './results/' -genome: 'GRCh37' <...> ``` diff --git a/main.nf b/main.nf index 0dc68a48..8b3b29b4 100644 --- a/main.nf +++ b/main.nf @@ -18,19 +18,6 @@ include { FUNCSCAN } from './workflows/funcscan' include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' -include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_funcscan_pipeline' - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - GENOME PARAMETER VALUES -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -// TODO nf-core: Remove this line if you don't need a FASTA file -// This is an example of how to use getGenomeAttribute() to fetch parameters -// from igenomes.config using `--genome` -params.fasta = getGenomeAttribute('fasta') - /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ NAMED WORKFLOWS FOR PIPELINE diff --git a/modules.json b/modules.json index 46bda8fd..c224a5c8 100644 --- a/modules.json +++ b/modules.json @@ -5,11 +5,6 @@ "https://github.com/nf-core/modules.git": { "modules": { "nf-core": { - "fastqc": { - "branch": "master", - "git_sha": "dc94b6ee04a05ddb9f7ae050712ff30a13149164", - "installed_by": ["modules"] - }, "multiqc": { "branch": "master", "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", diff --git a/modules/nf-core/fastqc/environment.yml b/modules/nf-core/fastqc/environment.yml deleted file mode 100644 index 691d4c76..00000000 --- a/modules/nf-core/fastqc/environment.yml +++ /dev/null @@ -1,5 +0,0 @@ -channels: - - conda-forge - - bioconda -dependencies: - - bioconda::fastqc=0.12.1 diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf deleted file mode 100644 index 752c3a10..00000000 --- a/modules/nf-core/fastqc/main.nf +++ /dev/null @@ -1,64 +0,0 @@ -process FASTQC { - tag "$meta.id" - label 'process_medium' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/fastqc:0.12.1--hdfd78af_0' : - 'biocontainers/fastqc:0.12.1--hdfd78af_0' }" - - input: - tuple val(meta), path(reads) - - output: - tuple val(meta), path("*.html"), emit: html - tuple val(meta), path("*.zip") , emit: zip - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - // Make list of old name and new name pairs to use for renaming in the bash while loop - def old_new_pairs = reads instanceof Path || reads.size() == 1 ? [[ reads, "${prefix}.${reads.extension}" ]] : reads.withIndex().collect { entry, index -> [ entry, "${prefix}_${index + 1}.${entry.extension}" ] } - def rename_to = old_new_pairs*.join(' ').join(' ') - def renamed_files = old_new_pairs.collect{ _old_name, new_name -> new_name }.join(' ') - - // The total amount of allocated RAM by FastQC is equal to the number of threads defined (--threads) time the amount of RAM defined (--memory) - // https://github.com/s-andrews/FastQC/blob/1faeea0412093224d7f6a07f777fad60a5650795/fastqc#L211-L222 - // Dividing the task.memory by task.cpu allows to stick to requested amount of RAM in the label - def memory_in_mb = MemoryUnit.of("${task.memory}").toUnit('MB') / task.cpus - // FastQC memory value allowed range (100 - 10000) - def fastqc_memory = memory_in_mb > 10000 ? 10000 : (memory_in_mb < 100 ? 100 : memory_in_mb) - - """ - printf "%s %s\\n" $rename_to | while read old_name new_name; do - [ -f "\${new_name}" ] || ln -s \$old_name \$new_name - done - - fastqc \\ - $args \\ - --threads $task.cpus \\ - --memory $fastqc_memory \\ - $renamed_files - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) - END_VERSIONS - """ - - stub: - def prefix = task.ext.prefix ?: "${meta.id}" - """ - touch ${prefix}.html - touch ${prefix}.zip - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) - END_VERSIONS - """ -} diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml deleted file mode 100644 index 2b2e62b8..00000000 --- a/modules/nf-core/fastqc/meta.yml +++ /dev/null @@ -1,67 +0,0 @@ -name: fastqc -description: Run FastQC on sequenced reads -keywords: - - quality control - - qc - - adapters - - fastq -tools: - - fastqc: - description: | - FastQC gives general quality metrics about your reads. - It provides information about the quality score distribution - across your reads, the per base sequence content (%A/C/G/T). - - You get information about adapter contamination and other - overrepresented sequences. - homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ - documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ - licence: ["GPL-2.0-only"] - identifier: biotools:fastqc -input: - - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. -output: - - html: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - "*.html": - type: file - description: FastQC report - pattern: "*_{fastqc.html}" - - zip: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - "*.zip": - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" - - versions: - - versions.yml: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" -maintainers: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test deleted file mode 100644 index e9d79a07..00000000 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ /dev/null @@ -1,309 +0,0 @@ -nextflow_process { - - name "Test Process FASTQC" - script "../main.nf" - process "FASTQC" - - tag "modules" - tag "modules_nfcore" - tag "fastqc" - - test("sarscov2 single-end [fastq]") { - - when { - process { - """ - input[0] = Channel.of([ - [ id: 'test', single_end:true ], - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. - // looks like this:
Mon 2 Oct 2023
test.gz
- // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 paired-end [fastq]") { - - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, - { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, - { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, - { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, - { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 interleaved [fastq]") { - - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_interleaved.fastq.gz', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 paired-end [bam]") { - - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/bam/test.paired_end.sorted.bam', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 multiple [fastq]") { - - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_2.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, - { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, - { assert process.out.html[0][1][2] ==~ ".*/test_3_fastqc.html" }, - { assert process.out.html[0][1][3] ==~ ".*/test_4_fastqc.html" }, - { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, - { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, - { assert process.out.zip[0][1][2] ==~ ".*/test_3_fastqc.zip" }, - { assert process.out.zip[0][1][3] ==~ ".*/test_4_fastqc.zip" }, - { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][2]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][3]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 custom_prefix") { - - when { - process { - """ - input[0] = Channel.of([ - [ id:'mysample', single_end:true ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert process.out.html[0][1] ==~ ".*/mysample_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - { assert snapshot(process.out.versions).match() } - ) - } - } - - test("sarscov2 single-end [fastq] - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [ id: 'test', single_end:true ], - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } - - test("sarscov2 paired-end [fastq] - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } - - test("sarscov2 interleaved [fastq] - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_interleaved.fastq.gz', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } - - test("sarscov2 paired-end [bam] - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/bam/test.paired_end.sorted.bam', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } - - test("sarscov2 multiple [fastq] - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [id: 'test', single_end: false], // meta map - [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_1.fastq.gz', checkIfExists: true), - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_2.fastq.gz', checkIfExists: true) ] - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } - - test("sarscov2 custom_prefix - stub") { - - options "-stub" - when { - process { - """ - input[0] = Channel.of([ - [ id:'mysample', single_end:true ], // meta map - file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) - ]) - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } -} diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap deleted file mode 100644 index d5db3092..00000000 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ /dev/null @@ -1,392 +0,0 @@ -{ - "sarscov2 custom_prefix": { - "content": [ - [ - "versions.yml:md5,e1cc25ca8af856014824abd842e93978" - 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], - "zip": [ - [ - { - "id": "test", - "single_end": false - }, - "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - } - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-22T11:02:44.640184" - }, - "sarscov2 paired-end [bam] - stub": { - "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "1": [ - [ - { - "id": "test", - "single_end": false - }, - "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "2": [ - "versions.yml:md5,e1cc25ca8af856014824abd842e93978" - ], - "html": [ - [ - { - "id": "test", - "single_end": false - }, - "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "versions": [ - "versions.yml:md5,e1cc25ca8af856014824abd842e93978" - ], - "zip": [ - [ - { - "id": "test", - "single_end": false - }, - "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - } - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-22T11:02:53.550742" - } -} \ No newline at end of file diff --git a/modules/nf-core/fastqc/tests/tags.yml b/modules/nf-core/fastqc/tests/tags.yml deleted file mode 100644 index 7834294b..00000000 --- a/modules/nf-core/fastqc/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -fastqc: - - modules/nf-core/fastqc/** diff --git a/nextflow.config b/nextflow.config index 2a19c61e..d5431d0d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -13,11 +13,6 @@ params { // Input options input = null - // References - genome = null - igenomes_base = 's3://ngi-igenomes/igenomes/' - igenomes_ignore = false - // MultiQC options multiqc_config = null multiqc_title = null @@ -180,8 +175,7 @@ podman.registry = 'quay.io' singularity.registry = 'quay.io' charliecloud.registry = 'quay.io' -// Load igenomes.config if required -includeConfig !params.igenomes_ignore ? 'conf/igenomes.config' : 'conf/igenomes_ignored.config' + // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. @@ -273,15 +267,15 @@ manifest { homePage = 'https://github.com/nf-core/funcscan' description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' - defaultBranch = 'main' + defaultBranch = 'master' nextflowVersion = '!>=24.04.2' - version = '2.0.0' + version = '2.1.0dev' doi = '' } // Nextflow plugins plugins { - id 'nf-schema@2.1.1' // Validation of pipeline parameters and creation of an input channel from a sample sheet + id 'nf-schema@2.3.0' // Validation of pipeline parameters and creation of an input channel from a sample sheet } validation { @@ -307,7 +301,7 @@ validation { https://doi.org/10.1038/s41587-020-0439-x * Software dependencies - https://github.com/nf-core/funcscan/blob/main/CITATIONS.md + https://github.com/nf-core/funcscan/blob/master/CITATIONS.md """ } summary { diff --git a/nextflow_schema.json b/nextflow_schema.json index 00d6af6d..9c6147a1 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1,6 +1,6 @@ { "$schema": "https://json-schema.org/draft/2020-12/schema", - "$id": "https://raw.githubusercontent.com/nf-core/funcscan/main/nextflow_schema.json", + "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/nextflow_schema.json", "title": "nf-core/funcscan pipeline parameters", "description": "Pipeline for screening for functional components of assembled contigs", "type": "object", @@ -43,45 +43,6 @@ } } }, - "reference_genome_options": { - "title": "Reference genome options", - "type": "object", - "fa_icon": "fas fa-dna", - "description": "Reference genome related files and options required for the workflow.", - "properties": { - "genome": { - "type": "string", - "description": "Name of iGenomes reference.", - "fa_icon": "fas fa-book", - "help_text": "If using a reference genome configured in the pipeline using iGenomes, use this parameter to give the ID for the reference. This is then used to build the full paths for all required reference genome files e.g. `--genome GRCh38`. \n\nSee the [nf-core website docs](https://nf-co.re/usage/reference_genomes) for more details." - }, - "fasta": { - "type": "string", - "format": "file-path", - "exists": true, - "mimetype": "text/plain", - "pattern": "^\\S+\\.fn?a(sta)?(\\.gz)?$", - "description": "Path to FASTA genome file.", - "help_text": "This parameter is *mandatory* if `--genome` is not specified. If you don't have a BWA index available this will be generated for you automatically. Combine with `--save_reference` to save BWA index for future runs.", - "fa_icon": "far fa-file-code" - }, - "igenomes_ignore": { - "type": "boolean", - "description": "Do not load the iGenomes reference config.", - "fa_icon": "fas fa-ban", - "hidden": true, - "help_text": "Do not load `igenomes.config` when running the pipeline. You may choose this option if you observe clashes between custom parameters and those supplied in `igenomes.config`." - }, - "igenomes_base": { - "type": "string", - "format": "directory-path", - "description": "The base path to the igenomes reference files", - "fa_icon": "fas fa-ban", - "hidden": true, - "default": "s3://ngi-igenomes/igenomes/" - } - } - }, "institutional_config_options": { "title": "Institutional config options", "type": "object", @@ -232,9 +193,6 @@ { "$ref": "#/$defs/input_output_options" }, - { - "$ref": "#/$defs/reference_genome_options" - }, { "$ref": "#/$defs/institutional_config_options" }, diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index 3f67007a..f4632c8d 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -21,9 +21,9 @@ { "@id": "./", "@type": "Dataset", - "creativeWorkStatus": "Stable", - "datePublished": "2024-12-20T16:01:20+00:00", - "description": "

\n \n \n \"nf-core/funcscan\"\n \n

[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/))2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow.Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", + "creativeWorkStatus": "InProgress", + "datePublished": "2025-01-20T14:35:16+00:00", + "description": "

\n \n \n \"nf-core/funcscan\"\n \n

\n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { "@id": "main.nf" @@ -99,7 +99,7 @@ }, "mentions": [ { - "@id": "#4c661451-7e3e-44e5-9c60-1163324cf072" + "@id": "#4514b8c3-12c1-4b62-b7e2-f20642a72a3c" } ], "name": "nf-core/funcscan" @@ -121,18 +121,14 @@ }, { "@id": "main.nf", - "@type": [ - "File", - "SoftwareSourceCode", - "ComputationalWorkflow" - ], + "@type": ["File", "SoftwareSourceCode", "ComputationalWorkflow"], "creator": [ { "@id": "#jfy133@gmail.com" } ], "dateCreated": "", - "dateModified": "2024-12-20T17:01:20Z", + "dateModified": "2025-01-20T14:35:16Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -153,25 +149,16 @@ "screening", "secondary-metabolites" ], - "license": [ - "MIT" - ], - "name": [ - "nf-core/funcscan" - ], + "license": ["MIT"], + "name": ["nf-core/funcscan"], "programmingLanguage": { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow" }, "sdPublisher": { "@id": "https://nf-co.re/" }, - "url": [ - "https://github.com/nf-core/funcscan", - "https://nf-co.re/funcscan/2.0.0/" - ], - "version": [ - "2.0.0" - ] + "url": ["https://github.com/nf-core/funcscan", "https://nf-co.re/funcscan/dev/"], + "version": ["2.1.0dev"] }, { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow", @@ -186,11 +173,11 @@ "version": "!>=24.04.2" }, { - "@id": "#4c661451-7e3e-44e5-9c60-1163324cf072", + "@id": "#4514b8c3-12c1-4b62-b7e2-f20642a72a3c", "@type": "TestSuite", "instance": [ { - "@id": "#77e97a37-fd48-4a1a-9bdd-53ed807cb1e2" + "@id": "#b7433dac-5a58-4403-b6c9-8a371379c502" } ], "mainEntity": { @@ -199,7 +186,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#77e97a37-fd48-4a1a-9bdd-53ed807cb1e2", + "@id": "#b7433dac-5a58-4403-b6c9-8a371379c502", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", @@ -334,4 +321,4 @@ "name": "James Fellows Yates" } ] -} \ No newline at end of file +} diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 0d5d68a6..3625f764 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -63,11 +63,6 @@ workflow PIPELINE_INITIALISATION { nextflow_cli_args ) - // - // Custom validation for pipeline parameters - // - validateInputParameters() - // // Create channel from input file provided through params.input // @@ -150,12 +145,6 @@ workflow PIPELINE_COMPLETION { FUNCTIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// -// Check and validate pipeline parameters -// -def validateInputParameters() { - genomeExistsError() -} // // Validate channels from input samplesheet @@ -172,31 +161,6 @@ def validateInputSamplesheet(input) { return [ metas[0], fastqs ] } // -// Get attribute from genome config file e.g. fasta -// -def getGenomeAttribute(attribute) { - if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { - if (params.genomes[ params.genome ].containsKey(attribute)) { - return params.genomes[ params.genome ][ attribute ] - } - } - return null -} - -// -// Exit pipeline if incorrect --genome key provided -// -def genomeExistsError() { - if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + - " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + - " Currently, the available genome keys are:\n" + - " ${params.genomes.keySet().join(", ")}\n" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - error(error_string) - } -} -// // Generate methods description for MultiQC // def toolCitationText() { @@ -205,7 +169,6 @@ def toolCitationText() { // Uncomment function in methodsDescriptionText to render in MultiQC report def citation_text = [ "Tools used in the workflow included:", - "FastQC (Andrews 2010),", "MultiQC (Ewels et al. 2016)", "." ].join(' ').trim() @@ -218,7 +181,6 @@ def toolBibliographyText() { // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", // Uncomment function in methodsDescriptionText to render in MultiQC report def reference_text = [ - "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " ].join(' ').trim() diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index fafc69bf..4fed6200 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -3,7 +3,6 @@ IMPORT MODULES / SUBWORKFLOWS / FUNCTIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { FASTQC } from '../modules/nf-core/fastqc/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' include { paramsSummaryMap } from 'plugin/nf-schema' include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' @@ -24,14 +23,6 @@ workflow FUNCSCAN { ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - // - // MODULE: Run FastQC - // - FASTQC ( - ch_samplesheet - ) - ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}) - ch_versions = ch_versions.mix(FASTQC.out.versions.first()) // // Collate and save software versions From e4d5b32cd28d5d87fd1c43d97ff7f6368ec1fa7e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 21 Jan 2025 09:09:34 +0100 Subject: [PATCH 100/175] Update all MMseqs modules to v17, update changelog --- CHANGELOG.md | 3 +- modules.json | 8 ++-- .../nf-core/mmseqs/createdb/environment.yml | 2 +- modules/nf-core/mmseqs/createdb/main.nf | 4 +- .../mmseqs/createdb/tests/main.nf.test.snap | 12 ++--- .../nf-core/mmseqs/createtsv/environment.yml | 2 +- modules/nf-core/mmseqs/createtsv/main.nf | 4 +- .../mmseqs/createtsv/tests/main.nf.test.snap | 44 ++++++++++++------- .../nf-core/mmseqs/databases/environment.yml | 2 +- modules/nf-core/mmseqs/databases/main.nf | 4 +- .../mmseqs/databases/tests/main.nf.test.snap | 6 +-- .../nf-core/mmseqs/taxonomy/environment.yml | 2 +- modules/nf-core/mmseqs/taxonomy/main.nf | 4 +- .../mmseqs/taxonomy/tests/main.nf.test.snap | 14 +++--- 14 files changed, 62 insertions(+), 49 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d1bbc110..c6c5f750 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#421](https://github.com/nf-core/funcscan/pull/421) Updated to nf-core template 3.0.2. (by @jfy133) - [#427](https://github.com/nf-core/funcscan/pull/427) AMPcombi now can use multiple other databases for classifications. (by @darcy220606) - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) +- [#431](https://github.com/nf-core/funcscan/pull/431) Updated all MMseqs modules to version 17, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) ### `Fixed` @@ -22,7 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | --------- | ---------------- | ----------- | | AMPcombi | 0.2.2 | 2.0.1 | | Macrel | 1.2.0 | 1.4.0 | -| MMseqs2 | 15.6f452 | 16.747c6 | +| MMseqs2 | 15.6f452 | 17.b804f | | MultiQC | 1.24.0 | 1.26 | | Pyrodigal | 3.3.0 | 3.6.3 | diff --git a/modules.json b/modules.json index 7a3cd777..68f7114a 100644 --- a/modules.json +++ b/modules.json @@ -147,22 +147,22 @@ }, "mmseqs/createdb": { "branch": "master", - "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", + "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "0306f1e9cc93049a210f32b52da3b180192aa003", + "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", - "git_sha": "83ba95cd93c6a8cc5e2d9226083c01aea5e80d2a", + "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", "installed_by": ["modules"] }, "mmseqs/taxonomy": { "branch": "master", - "git_sha": "0306f1e9cc93049a210f32b52da3b180192aa003", + "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", "installed_by": ["modules"] }, "multiqc": { diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 235ad03a..d3561349 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=17.b804f diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf index ef113068..6f8d5b15 100644 --- a/modules/nf-core/mmseqs/createdb/main.nf +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -4,8 +4,8 @@ process MMSEQS_CREATEDB { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:17.b804f--hd6d6fdc_1': + 'biocontainers/mmseqs2:17.b804f--hd6d6fdc_1' }" input: tuple val(meta), path(sequence) diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap index ececa7a4..9eee149b 100644 --- a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap @@ -20,14 +20,14 @@ ] ], [ - "versions.yml:md5,d30a1af41e7f3f5b67afdec412fa693f" + "versions.yml:md5,c62b08152082097334109fe08ec6333a" ] ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-15T19:30:25.339409238" + "timestamp": "2025-01-20T14:11:57.883871" }, "Should build an mmseqs db from a zipped amino acid sequence file": { "content": [ @@ -49,13 +49,13 @@ ] ], [ - "versions.yml:md5,d30a1af41e7f3f5b67afdec412fa693f" + "versions.yml:md5,c62b08152082097334109fe08ec6333a" ] ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-15T19:30:34.93361715" + "timestamp": "2025-01-20T14:12:10.986433" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index 235ad03a..d3561349 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=17.b804f diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index b41b5c54..3ab0159a 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -5,8 +5,8 @@ process MMSEQS_CREATETSV { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:17.b804f--hd6d6fdc_1': + 'biocontainers/mmseqs2:17.b804f--hd6d6fdc_1' }" input: tuple val(meta), path(db_result) diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap index 8279c81e..a70f839f 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -12,7 +12,7 @@ ] ], "1": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ], "tsv": [ [ @@ -24,15 +24,15 @@ ] ], "versions": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ] } ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-05T10:50:48.386202112" + "timestamp": "2025-01-20T17:29:15.220926" }, "mmseqs/createtsv - sarscov2 - cluster - stub": { "content": [ @@ -47,7 +47,7 @@ ] ], "1": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ], "tsv": [ [ @@ -59,30 +59,42 @@ ] ], "versions": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ] } ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-05T10:50:56.33475153" + "timestamp": "2025-01-20T17:29:32.089204" }, "mmseqs/createtsv - bacteroides_fragilis - taxonomy": { "content": [ { "0": [ - + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" + ] ], "1": [ - + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ], "tsv": [ - + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" + ] ], "versions": [ - + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ] } ], @@ -90,7 +102,7 @@ "nf-test": "0.9.2", "nextflow": "24.10.3" }, - "timestamp": "2025-01-16T14:29:41.214561285" + "timestamp": "2025-01-20T17:28:41.472818" }, "mmseqs/createtsv - sarscov2 - cluster": { "content": [ @@ -105,7 +117,7 @@ ] ], "1": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ], "tsv": [ [ @@ -117,7 +129,7 @@ ] ], "versions": [ - "versions.yml:md5,34bac3809a7eaf833a944be6888f83a7" + "versions.yml:md5,ce808eb9a57e201a48afec56168f9e77" ] } ], @@ -125,6 +137,6 @@ "nf-test": "0.9.2", "nextflow": "24.10.3" }, - "timestamp": "2025-01-15T11:17:04.119521629" + "timestamp": "2025-01-20T17:28:58.633976" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index 235ad03a..d3561349 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::mmseqs2=16.747c6 + - bioconda::mmseqs2=17.b804f diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index 8f94eac5..51d54ab7 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -4,8 +4,8 @@ process MMSEQS_DATABASES { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:17.b804f--hd6d6fdc_1': + 'biocontainers/mmseqs2:17.b804f--hd6d6fdc_1' }" input: val database diff --git a/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap index b3d0b9f7..2805e1c0 100644 --- a/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap @@ -15,14 +15,14 @@ "database_taxonomy" ], [ - "versions.yml:md5,e236ec16fdc9f054d0a660d02e680255" + "versions.yml:md5,387bbb2d1d6bac273e8158743af4c856" ] ], "meta": { "nf-test": "0.9.2", - "nextflow": "24.10.2" + "nextflow": "24.10.3" }, - "timestamp": "2024-12-05T14:33:16.697954954" + "timestamp": "2025-01-20T15:32:42.284982" }, "test-mmseqs-databases-stub": { "content": [ diff --git a/modules/nf-core/mmseqs/taxonomy/environment.yml b/modules/nf-core/mmseqs/taxonomy/environment.yml index c5b78bc7..69afa609 100644 --- a/modules/nf-core/mmseqs/taxonomy/environment.yml +++ b/modules/nf-core/mmseqs/taxonomy/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::mmseqs2=16.747c6" + - bioconda::mmseqs2=17.b804f diff --git a/modules/nf-core/mmseqs/taxonomy/main.nf b/modules/nf-core/mmseqs/taxonomy/main.nf index bb0caf23..d73bf03f 100644 --- a/modules/nf-core/mmseqs/taxonomy/main.nf +++ b/modules/nf-core/mmseqs/taxonomy/main.nf @@ -4,8 +4,8 @@ process MMSEQS_TAXONOMY { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mmseqs2:16.747c6--pl5321h6a68c12_0': - 'biocontainers/mmseqs2:16.747c6--pl5321h6a68c12_0' }" + 'https://depot.galaxyproject.org/singularity/mmseqs2:17.b804f--hd6d6fdc_1': + 'biocontainers/mmseqs2:17.b804f--hd6d6fdc_1' }" input: tuple val(meta), path(db_query) diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap index 8a21ce4f..4402c731 100644 --- a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap @@ -8,14 +8,14 @@ "test_query.index" ], [ - "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + "versions.yml:md5,d86f3223ff4a4d664228707b581dca8a" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-08-09T10:11:53.632751" + "timestamp": "2025-01-20T16:28:40.091017" }, "mmseqs/taxonomy - bacteroides_fragilis - genome_nt - stub": { "content": [ @@ -59,7 +59,7 @@ ] ], "1": [ - "versions.yml:md5,019af282b55a28b89c5376b4e7a70fe4" + "versions.yml:md5,d86f3223ff4a4d664228707b581dca8a" ], "db_taxonomy": [ [ @@ -100,7 +100,7 @@ ] ], "versions": [ - "versions.yml:md5,019af282b55a28b89c5376b4e7a70fe4" + "versions.yml:md5,d86f3223ff4a4d664228707b581dca8a" ] } ], @@ -108,6 +108,6 @@ "nf-test": "0.9.2", "nextflow": "24.10.3" }, - "timestamp": "2025-01-16T12:52:06.466899117" + "timestamp": "2025-01-20T16:48:57.634552" } } \ No newline at end of file From 639ee4911fb9e2c6c63b3511d1d1732a8c1fc7d5 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 21 Jan 2025 09:12:59 +0100 Subject: [PATCH 101/175] Change mmseqs `searchtype` default value back to 2 --- nextflow.config | 2 +- nextflow_schema.json | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/nextflow.config b/nextflow.config index ac10a1cb..85914230 100644 --- a/nextflow.config +++ b/nextflow.config @@ -45,7 +45,7 @@ params { taxa_classification_mmseqs_db_savetmp = false taxa_classification_mmseqs_taxonomy_savetmp = false - taxa_classification_mmseqs_taxonomy_searchtype = 3 + taxa_classification_mmseqs_taxonomy_searchtype = 2 taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' taxa_classification_mmseqs_taxonomy_taxlineage = 1 taxa_classification_mmseqs_taxonomy_sensitivity = 5.0 diff --git a/nextflow_schema.json b/nextflow_schema.json index b7a65129..b5fea956 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -140,7 +140,7 @@ }, "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", - "default": 3, + "default": 2, "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--search-type`", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" From 271c1cf1d2c7aeddf9395ac8a4a05599bacd5550 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 21 Jan 2025 12:22:18 +0100 Subject: [PATCH 102/175] Update seqkit --- CHANGELOG.md | 1 + modules.json | 2 +- modules/nf-core/seqkit/seq/environment.yml | 2 +- modules/nf-core/seqkit/seq/main.nf | 4 +- .../seqkit/seq/tests/main.nf.test.snap | 40 +++++++++---------- 5 files changed, 25 insertions(+), 24 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index cffc5f1a..9984afad 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -29,6 +29,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | MMseqs2 | 15.6f452 | 17.b804f | | MultiQC | 1.24.0 | 1.26 | | Pyrodigal | 3.3.0 | 3.6.3 | +| seqkit | 2.8.1 | 2.9.0 | ### `Deprecated` diff --git a/modules.json b/modules.json index 68f7114a..2ed71484 100644 --- a/modules.json +++ b/modules.json @@ -197,7 +197,7 @@ }, "seqkit/seq": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "60645c2b45e56579de0a0c89416805cae44c1f46", "installed_by": ["modules"] }, "tabix/bgzip": { diff --git a/modules/nf-core/seqkit/seq/environment.yml b/modules/nf-core/seqkit/seq/environment.yml index 4f8058a9..160a67c0 100644 --- a/modules/nf-core/seqkit/seq/environment.yml +++ b/modules/nf-core/seqkit/seq/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::seqkit=2.8.1" + - "bioconda::seqkit=2.9.0" diff --git a/modules/nf-core/seqkit/seq/main.nf b/modules/nf-core/seqkit/seq/main.nf index d7d38fc8..9d76da21 100644 --- a/modules/nf-core/seqkit/seq/main.nf +++ b/modules/nf-core/seqkit/seq/main.nf @@ -5,8 +5,8 @@ process SEQKIT_SEQ { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/seqkit:2.8.1--h9ee0642_0': - 'biocontainers/seqkit:2.8.1--h9ee0642_0' }" + 'https://depot.galaxyproject.org/singularity/seqkit:2.9.0--h9ee0642_0': + 'biocontainers/seqkit:2.9.0--h9ee0642_0' }" input: tuple val(meta), path(fastx) diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test.snap b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap index e6910966..68171935 100644 --- a/modules/nf-core/seqkit/seq/tests/main.nf.test.snap +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap @@ -11,7 +11,7 @@ ] ], "1": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ], "fastx": [ [ @@ -22,15 +22,15 @@ ] ], "versions": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-05-08T08:52:18.220051903" + "timestamp": "2025-01-15T15:13:34.513457" }, "sarscov2-test_1_fastq_gz": { "content": [ @@ -44,7 +44,7 @@ ] ], "1": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ], "fastx": [ [ @@ -55,15 +55,15 @@ ] ], "versions": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-05-08T08:51:55.607826581" + "timestamp": "2025-01-15T15:13:27.316329" }, "sarscov2-genome_fasta": { "content": [ @@ -77,7 +77,7 @@ ] ], "1": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ], "fastx": [ [ @@ -88,15 +88,15 @@ ] ], "versions": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-05-08T08:51:27.717072933" + "timestamp": "2025-01-15T15:13:18.463038" }, "sarscov2-genome_fasta_gz": { "content": [ @@ -110,7 +110,7 @@ ] ], "1": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ], "fastx": [ [ @@ -121,14 +121,14 @@ ] ], "versions": [ - "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" + "versions.yml:md5,eeb475e557ef671d4b58e11f82d2448e" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.3" }, - "timestamp": "2024-05-08T08:51:37.917560104" + "timestamp": "2025-01-15T15:13:22.960973" } } \ No newline at end of file From a381623b85911955a62498353af1e5e129335e84 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 21 Jan 2025 13:29:24 +0100 Subject: [PATCH 103/175] Update pyrodigal module --- modules/nf-core/prokka/environment.yml | 1 + modules/nf-core/prokka/main.nf | 57 ++- modules/nf-core/prokka/tests/main.nf.test | 65 ++++ .../nf-core/prokka/tests/main.nf.test.snap | 326 ++++++++++++++++++ 4 files changed, 436 insertions(+), 13 deletions(-) diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml index 7c9753fc..1d1a019f 100644 --- a/modules/nf-core/prokka/environment.yml +++ b/modules/nf-core/prokka/environment.yml @@ -3,3 +3,4 @@ channels: - bioconda dependencies: - bioconda::prokka=1.14.6 + - conda-forge::openjdk=8.0.412 diff --git a/modules/nf-core/prokka/main.nf b/modules/nf-core/prokka/main.nf index adfda037..bf5e64fc 100644 --- a/modules/nf-core/prokka/main.nf +++ b/modules/nf-core/prokka/main.nf @@ -1,11 +1,11 @@ process PROKKA { - tag "$meta.id" + tag "${meta.id}" label 'process_low' conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/prokka:1.14.6--pl5321hdfd78af_4' : - 'biocontainers/prokka:1.14.6--pl5321hdfd78af_4' }" + 'https://community-cr-prod.seqera.io/docker/registry/v2/blobs/sha256/3a/3af46b047c8fe84112adeaecf300878217c629b97f111f923ecf327656ddd141/data' : + 'community.wave.seqera.io/library/prokka_openjdk:10546cadeef11472' }" input: tuple val(meta), path(fasta) @@ -31,18 +31,49 @@ process PROKKA { task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - prefix = task.ext.prefix ?: "${meta.id}" - def proteins_opt = proteins ? "--proteins ${proteins[0]}" : "" - def prodigal_tf = prodigal_tf ? "--prodigaltf ${prodigal_tf[0]}" : "" + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def input = fasta.toString() - ~/\.gz$/ + def decompress = fasta.getExtension() == "gz" ? "gunzip -c ${fasta} > ${input}" : "" + def cleanup = fasta.getExtension() == "gz" ? "rm ${input}" : "" + def proteins_opt = proteins ? "--proteins ${proteins}" : "" + def prodigal_tf_in = prodigal_tf ? "--prodigaltf ${prodigal_tf}" : "" """ + ${decompress} + prokka \\ - $args \\ - --cpus $task.cpus \\ - --prefix $prefix \\ - $proteins_opt \\ - $prodigal_tf \\ - $fasta + ${args} \\ + --cpus ${task.cpus} \\ + --prefix ${prefix} \\ + ${proteins_opt} \\ + ${prodigal_tf_in} \\ + ${input} + + ${cleanup} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + prokka: \$(echo \$(prokka --version 2>&1) | sed 's/^.*prokka //') + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: "${meta.id}" + """ + mkdir ${prefix} + touch ${prefix}/${prefix}.gff + touch ${prefix}/${prefix}.gbk + touch ${prefix}/${prefix}.fna + touch ${prefix}/${prefix}.faa + touch ${prefix}/${prefix}.ffn + touch ${prefix}/${prefix}.sqn + touch ${prefix}/${prefix}.fsa + touch ${prefix}/${prefix}.tbl + touch ${prefix}/${prefix}.err + touch ${prefix}/${prefix}.log + touch ${prefix}/${prefix}.txt + touch ${prefix}/${prefix}.tsv + touch ${prefix}/${prefix}.gff cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/prokka/tests/main.nf.test b/modules/nf-core/prokka/tests/main.nf.test index dca19bba..68150b33 100644 --- a/modules/nf-core/prokka/tests/main.nf.test +++ b/modules/nf-core/prokka/tests/main.nf.test @@ -47,4 +47,69 @@ nextflow_process { } + test("Prokka - sarscov2 - genome.fasta.gz") { + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) + ]) + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.gbk.get(0).get(1)).exists() }, + { assert path(process.out.log.get(0).get(1)).exists() }, + { assert path(process.out.sqn.get(0).get(1)).exists() }, + { assert snapshot( + process.out.gff, + process.out.fna, + process.out.faa, + process.out.ffn, + process.out.fsa, + process.out.tbl, + process.out.err, + process.out.txt, + process.out.tsv, + process.out.versions + ).match() + } + ) + } + + } + + test("Prokka - sarscov2 - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true)) + ]) + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + } diff --git a/modules/nf-core/prokka/tests/main.nf.test.snap b/modules/nf-core/prokka/tests/main.nf.test.snap index 874c989d..35713a8f 100644 --- a/modules/nf-core/prokka/tests/main.nf.test.snap +++ b/modules/nf-core/prokka/tests/main.nf.test.snap @@ -91,5 +91,331 @@ "nextflow": "24.04.3" }, "timestamp": "2024-07-30T12:34:20.447734" + }, + "Prokka - sarscov2 - genome.fasta.gz": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,5dbfb8fcf2db020564c16045976a0933" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,787307f29a263e5657cc276ebbf7e2b3" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,a4ceda83262b3c222a6b1f508fb9e24b" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,80f474b5367b7ea5ed23791935f65e34" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,71bbefcb7f12046bcd3263f58cfd5404" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d8f816a066ced94b62d9618b13fb8add" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,b3daedc646fddd422824e2b3e5e9229d" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,b40e485ffc8eaf1feacf8d79d9751a33" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,da7c720c3018c5081d6a70b517b7d450" + ] + ], + [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ] + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2024-12-19T09:48:05.110188714" + }, + "Prokka - sarscov2 - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "12": [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "err": [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "faa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "ffn": [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fna": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fsa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gbk": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gff": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "sqn": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sqn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tbl": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ] + } + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.3" + }, + "timestamp": "2025-01-06T10:51:57.362187225" } } \ No newline at end of file From f769c47ca7bdfd41fd6f15b98b7a41b4e76991be Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 21 Jan 2025 13:34:14 +0100 Subject: [PATCH 104/175] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9984afad..aebf177d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,7 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#427](https://github.com/nf-core/funcscan/pull/427) AMPcombi now can use multiple other databases for classifications. (by @darcy220606) - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) -- [#431](https://github.com/nf-core/funcscan/pull/431) Updated all MMseqs modules to version 17, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) +- [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) ### `Fixed` From ca69eac821d3edf011349455222cfa4708d40033 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 22 Jan 2025 11:31:10 +0100 Subject: [PATCH 105/175] Fix nf-test --- tests/test_prokka.nf.test.snap | 2 +- tests/test_taxonomy_prokka.nf.test | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index 1ac682b3..27e713c6 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -47,7 +47,7 @@ "deeparg_tsv_ARG": { "content": [ "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.align.daa.tsv:md5,06648de08caca0b7f42eab9576615226", + "sample_2.align.daa.tsv:md5,7802fb45d7343e492d3677fec67e6d0c", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index 64c67b4a..d1b86fdd 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -55,7 +55,7 @@ nextflow_pipeline { // AMPcombi { assert snapshot ( - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("PROKKA_00109"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("PROKKA_00119"), ).match("ampcombi") }, { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, From 6012d16c55395c45ba812f76dee5685d7225220f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 22 Jan 2025 12:11:24 +0100 Subject: [PATCH 106/175] Re-add `trace_report_suffix` param in schema --- nextflow_schema.json | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/nextflow_schema.json b/nextflow_schema.json index b5fea956..c19b4ae2 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1539,6 +1539,12 @@ "description": "Base URL or local path to location of pipeline test dataset files", "default": "https://raw.githubusercontent.com/nf-core/test-datasets/", "hidden": true + }, + "trace_report_suffix": { + "type": "string", + "fa_icon": "far calendar", + "description": "Suffix to add to the trace report filename. Default is the date and time in the format yyyy-MM-dd_HH-mm-ss.", + "hidden": true } } } From da5931c0a9c70cb329cb9885771f07ac94cd90a0 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 22 Jan 2025 13:12:57 +0100 Subject: [PATCH 107/175] Apply suggestions from code review --- CHANGELOG.md | 2 +- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 5 +++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 839e82d7..a58ef830 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,7 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) - [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) -- [#438](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.8. (by @jfy133) +- [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.8. (by @jfy133) ### `Fixed` diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 0bb38a6a..88ae8512 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -62,6 +62,11 @@ workflow PIPELINE_INITIALISATION { nextflow_cli_args ) + // + // Custom validation for pipeline parameters + // + validateInputParameters() + // // Create channel from input file provided through params.input // From da6700ea00da70de00280b8c453884282264bc93 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 22 Jan 2025 13:13:23 +0100 Subject: [PATCH 108/175] Apply suggestions from code review --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a58ef830..ad432ed3 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,7 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) - [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) -- [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.8. (by @jfy133) +- [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.1. (by @jfy133) ### `Fixed` From 49b3502952d9a4286bf6c3d3f8fdfded1d9f92ae Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 22 Jan 2025 13:13:50 +0100 Subject: [PATCH 109/175] Update CHANGELOG.md --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ad432ed3..4d53a95e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,7 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) - [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) -- [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.1. (by @jfy133) +- [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.2. (by @jfy133) ### `Fixed` From 4c3dd3a80d43ac89da592f99a68b30626e866998 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 22 Jan 2025 13:14:35 +0100 Subject: [PATCH 110/175] Update usage.md --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 6c3b7bb5..c100f81c 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -29,8 +29,8 @@ When switched on, all tools of the given workflow will be run by default. If you **Example:** You want to run AMP and ARG screening but you don't need the DeepARG tool of the ARG workflow and the Macrel tool of the AMP workflow. Your command would be: +```bash nextflow run nf-core/funcscan --input samplesheet.csv --outdir -profile docker --run_arg_screening --arg_skip_deeparg --run_amp_screening --amg_skip_macrel - ``` Note that the pipeline will create the following files in your working directory: From 4c6ba6e7d0c3d5b01e0d137a67193047a1be6ea8 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 22 Jan 2025 13:15:05 +0100 Subject: [PATCH 111/175] Apply suggestions from code review --- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 88ae8512..bfce1c70 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -66,7 +66,6 @@ workflow PIPELINE_INITIALISATION { // Custom validation for pipeline parameters // validateInputParameters() - // // Create channel from input file provided through params.input // From 523bcbce4ea58104f708f1edf7aabcd943679c34 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 22 Jan 2025 13:50:04 +0100 Subject: [PATCH 112/175] Fix linting --- .nf-core.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.nf-core.yml b/.nf-core.yml index 99fb25dc..09eed1a7 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -13,4 +13,4 @@ template: skip_features: - igenomes - fastqc - version: 2.1.0dev \ No newline at end of file + version: 2.1.0dev From 4442bd9dee17059cc5f0764f1504839c9630f423 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Sat, 25 Jan 2025 17:57:12 +0100 Subject: [PATCH 113/175] Update bakta, add new param --- CHANGELOG.md | 2 ++ conf/modules.config | 1 + modules.json | 4 ++-- modules/nf-core/bakta/bakta/environment.yml | 2 +- modules/nf-core/bakta/bakta/main.nf | 4 ++-- .../bakta/bakta/tests/main.nf.test.snap | 18 +++++++++--------- .../bakta/baktadbdownload/environment.yml | 2 +- modules/nf-core/bakta/baktadbdownload/main.nf | 4 ++-- .../baktadbdownload/tests/main.nf.test.snap | 16 ++++++++-------- nextflow.config | 1 + nextflow_schema.json | 6 ++++++ 11 files changed, 35 insertions(+), 25 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index aebf177d..174c2188 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,6 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#429](https://github.com/nf-core/funcscan/pull/429) Updated to nf-core template 3.1.0. (by @jfy133 and @jasmezz) - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) - [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) +- [#440](https://github.com/nf-core/funcscan/pull/440) Updated Bakta and introduced new parameter `--annotation_bakta_hmms`. (by @jasmezz) ### `Fixed` @@ -25,6 +26,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Tool | Previous version | New version | | --------- | ---------------- | ----------- | | AMPcombi | 0.2.2 | 2.0.1 | +| Bakta | 1.9.3 | 1.10.4 | | Macrel | 1.2.0 | 1.4.0 | | MMseqs2 | 15.6f452 | 17.b804f | | MultiQC | 1.24.0 | 1.26 | diff --git a/conf/modules.config b/conf/modules.config index adb8869c..5684b042 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -168,6 +168,7 @@ process { params.annotation_bakta_gap ? '' : '--skip-gap', params.annotation_bakta_ori ? '' : '--skip-ori', params.annotation_bakta_activate_plot ? '' : '--skip-plot', + params.annotation_bakta_hmms ? '--hmms ${params.annotation_bakta_hmms}' : '', ].join(' ').trim() } diff --git a/modules.json b/modules.json index 2ed71484..670523c7 100644 --- a/modules.json +++ b/modules.json @@ -62,12 +62,12 @@ }, "bakta/bakta": { "branch": "master", - "git_sha": "0e9cb409c32d3ec4f0d3804588e4778971c09b7e", + "git_sha": "4f0998ebd8f65961cfef0b810f008be3bc477132", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "4f0998ebd8f65961cfef0b810f008be3bc477132", "installed_by": ["modules"] }, "deeparg/downloaddata": { diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index b3c302f0..a2d0ff72 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::bakta=1.9.3 + - bioconda::bakta=1.10.4 diff --git a/modules/nf-core/bakta/bakta/main.nf b/modules/nf-core/bakta/bakta/main.nf index 9a32c3da..4d192e45 100644 --- a/modules/nf-core/bakta/bakta/main.nf +++ b/modules/nf-core/bakta/bakta/main.nf @@ -4,8 +4,8 @@ process BAKTA_BAKTA { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.9.3--pyhdfd78af_0' : - 'biocontainers/bakta:1.9.3--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.10.4--pyhdfd78af_0' : + 'biocontainers/bakta:1.10.4--pyhdfd78af_0' }" input: tuple val(meta), path(fasta) diff --git a/modules/nf-core/bakta/bakta/tests/main.nf.test.snap b/modules/nf-core/bakta/bakta/tests/main.nf.test.snap index 40e30c36..cee06343 100644 --- a/modules/nf-core/bakta/bakta/tests/main.nf.test.snap +++ b/modules/nf-core/bakta/bakta/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "versions": { "content": [ [ - "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + "versions.yml:md5,c40bd66294f6eb4520f194325ef24f24" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-03-14T09:11:06.657602394" + "timestamp": "2025-01-25T11:59:09.981137" }, "Bakta - stub": { "content": [ @@ -31,7 +31,7 @@ ] ], "10": [ - "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + "versions.yml:md5,c40bd66294f6eb4520f194325ef24f24" ], "2": [ [ @@ -178,14 +178,14 @@ ] ], "versions": [ - "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + "versions.yml:md5,c40bd66294f6eb4520f194325ef24f24" ] } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-03-14T09:11:15.532858932" + "timestamp": "2025-01-25T11:09:05.864545" } } \ No newline at end of file diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index b3c302f0..83a06976 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::bakta=1.9.3 + - bioconda::bakta=1.10.4 \ No newline at end of file diff --git a/modules/nf-core/bakta/baktadbdownload/main.nf b/modules/nf-core/bakta/baktadbdownload/main.nf index e512d77d..cc2f445e 100644 --- a/modules/nf-core/bakta/baktadbdownload/main.nf +++ b/modules/nf-core/bakta/baktadbdownload/main.nf @@ -3,8 +3,8 @@ process BAKTA_BAKTADBDOWNLOAD { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.9.3--pyhdfd78af_0' : - 'biocontainers/bakta:1.9.3--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.10.4--pyhdfd78af_0' : + 'biocontainers/bakta:1.10.4--pyhdfd78af_0' }" output: path "db*" , emit: db diff --git a/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap index b1c82267..ef6aabe7 100644 --- a/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap +++ b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "Bakta database download": { "content": [ [ - "versions.yml:md5,df9b091b08a41b7d5eef95727b7eac29" + "versions.yml:md5,29d6ec77dc88492b2c53141e6541c289" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-03-19T11:34:41.812416438" + "timestamp": "2025-01-25T12:30:51.853371" }, "Bakta database download - stub": { "content": [ @@ -17,13 +17,13 @@ [ ], - "versions.yml:md5,df9b091b08a41b7d5eef95727b7eac29" + "versions.yml:md5,29d6ec77dc88492b2c53141e6541c289" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-03-19T11:35:01.082923401" + "timestamp": "2025-01-25T12:31:08.390845" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 85914230..a79954d9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -88,6 +88,7 @@ params { annotation_bakta_gap = false annotation_bakta_ori = false annotation_bakta_activate_plot = false + annotation_bakta_hmms = null annotation_prokka_singlemode = false annotation_prokka_rawproduct = false diff --git a/nextflow_schema.json b/nextflow_schema.json index c19b4ae2..46323109 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -352,6 +352,12 @@ "fa_icon": "fas fa-chart-pie", "description": "Activate generation of circular genome plots.", "help_text": "Activate this flag to generate genome plots (might be memory-intensive).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-plot`" + }, + "annotation_bakta_hmms": { + "type": "string", + "description": "Supply a path of an HMM file of trusted hidden markov models in HMMER format for CDS annotation", + "help_text": "Bakta accepts user-provided trusted HMMs via `--hmms` in HMMER's text format. If set, Bakta will adhere to the *trusted cutoff* specified in the HMM header. In addition, a max. evalue threshold of 1e-6 is applied. For more info please refer to the BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--hmms`", + "fa_icon": "fa-regular fa-square-check" } }, "fa_icon": "fas fa-file-signature" From 24ccc009196083a520ef5b17319221152e0445df Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Mon, 27 Jan 2025 14:46:13 +0000 Subject: [PATCH 114/175] Template update for nf-core/tools version 3.2.0 --- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 33 ------------------- .nf-core.yml | 2 +- .pre-commit-config.yaml | 2 +- docs/output.md | 4 ++- modules.json | 2 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +-- .../nf-core/multiqc/tests/main.nf.test.snap | 24 +++++++------- nextflow.config | 16 ++++----- ro-crate-metadata.json | 12 +++---- 11 files changed, 36 insertions(+), 67 deletions(-) diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 0bed96d3..95b6b6af 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@80620a5d27ce0ae443b965134db88467fc607b43 # v7 + uses: dawidd6/action-download-artifact@20319c5641d495c8a52e688b7dc5fada6c3a9fbc # v8 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 450b1d5e..76a9e67e 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -27,39 +27,6 @@ jobs: ${{ steps.get_topics.outputs.topics }} #nfcore #openscience #nextflow #bioinformatics - send-tweet: - runs-on: ubuntu-latest - - steps: - - uses: actions/setup-python@0b93645e9fea7318ecaed2b359559ac225c90a2b # v5 - with: - python-version: "3.10" - - name: Install dependencies - run: pip install tweepy==4.14.0 - - name: Send tweet - shell: python - run: | - import os - import tweepy - - client = tweepy.Client( - access_token=os.getenv("TWITTER_ACCESS_TOKEN"), - access_token_secret=os.getenv("TWITTER_ACCESS_TOKEN_SECRET"), - consumer_key=os.getenv("TWITTER_CONSUMER_KEY"), - consumer_secret=os.getenv("TWITTER_CONSUMER_SECRET"), - ) - tweet = os.getenv("TWEET") - client.create_tweet(text=tweet) - env: - TWEET: | - Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! - - Please see the changelog: ${{ github.event.release.html_url }} - TWITTER_CONSUMER_KEY: ${{ secrets.TWITTER_CONSUMER_KEY }} - TWITTER_CONSUMER_SECRET: ${{ secrets.TWITTER_CONSUMER_SECRET }} - TWITTER_ACCESS_TOKEN: ${{ secrets.TWITTER_ACCESS_TOKEN }} - TWITTER_ACCESS_TOKEN_SECRET: ${{ secrets.TWITTER_ACCESS_TOKEN_SECRET }} - bsky-post: runs-on: ubuntu-latest steps: diff --git a/.nf-core.yml b/.nf-core.yml index 801c4134..d1668107 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,6 +1,6 @@ lint: actions_ci: false -nf_core_version: 3.1.2 +nf_core_version: 3.2.0 repository_type: pipeline template: author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9e9f0e1c..1dec8650 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,7 +7,7 @@ repos: - prettier@3.2.5 - repo: https://github.com/editorconfig-checker/editorconfig-checker.python - rev: "3.0.3" + rev: "3.1.2" hooks: - id: editorconfig-checker alias: ec diff --git a/docs/output.md b/docs/output.md index 0930a256..bafd62a4 100644 --- a/docs/output.md +++ b/docs/output.md @@ -29,7 +29,9 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d [MultiQC](http://multiqc.info) is a visualization tool that generates a single HTML report summarising all samples in your project. Most of the pipeline QC results are visualised in the report and further statistics are available in the report data directory. -Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQC. The pipeline has special steps which also allow the software versions to be reported in the MultiQC output for future traceability. For more information about how to use MultiQC reports, see .### Pipeline information +Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQC. The pipeline has special steps which also allow the software versions to be reported in the MultiQC output for future traceability. For more information about how to use MultiQC reports, see . + +### Pipeline information
    Output files diff --git a/modules.json b/modules.json index c224a5c8..e47da02c 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "multiqc": { "branch": "master", - "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", + "git_sha": "f0719ae309075ae4a291533883847c3f7c441dad", "installed_by": ["modules"] } } diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 6f5b867b..a27122ce 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::multiqc=1.25.1 + - bioconda::multiqc=1.27 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index cc0643e1..58d9313c 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.25.1--pyhdfd78af_0' : - 'biocontainers/multiqc:1.25.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.27--pyhdfd78af_0' : + 'biocontainers/multiqc:1.27--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index 2fcbb5ff..7b7c1322 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,8f3b8c1cec5388cf2708be948c9fa42f" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-10-02T17:51:46.317523" + "timestamp": "2025-01-27T09:29:57.631982377" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,8f3b8c1cec5388cf2708be948c9fa42f" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-10-02T17:52:20.680978" + "timestamp": "2025-01-27T09:30:34.743726958" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" + "versions.yml:md5,8f3b8c1cec5388cf2708be948c9fa42f" ] ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.4" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-10-02T17:52:09.185842" + "timestamp": "2025-01-27T09:30:21.44383553" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index d5431d0d..69421f80 100644 --- a/nextflow.config +++ b/nextflow.config @@ -189,14 +189,14 @@ env { } // Set bash options -process.shell = """\ -bash - -set -e # Exit if a tool returns a non-zero status/exit code -set -u # Treat unset variables and parameters as an error -set -o pipefail # Returns the status of the last command to exit with a non-zero status or zero if all successfully execute -set -C # No clobber - prevent output redirection from overwriting files. -""" +process.shell = [ + "bash", + "-C", // No clobber - prevent output redirection from overwriting files. + "-e", // Exit if a tool returns a non-zero status/exit code + "-u", // Treat unset variables and parameters as an error + "-o", // Returns the status of the last command to exit.. + "pipefail" // ..with a non-zero status or zero if all successfully execute +] // Disable process selector warnings by default. Use debug profile to enable warnings. nextflow.enable.configProcessNamesValidation = false diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index f4632c8d..1aa38241 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -22,7 +22,7 @@ "@id": "./", "@type": "Dataset", "creativeWorkStatus": "InProgress", - "datePublished": "2025-01-20T14:35:16+00:00", + "datePublished": "2025-01-27T14:45:55+00:00", "description": "

    \n \n \n \"nf-core/funcscan\"\n \n

    \n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { @@ -99,7 +99,7 @@ }, "mentions": [ { - "@id": "#4514b8c3-12c1-4b62-b7e2-f20642a72a3c" + "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793" } ], "name": "nf-core/funcscan" @@ -128,7 +128,7 @@ } ], "dateCreated": "", - "dateModified": "2025-01-20T14:35:16Z", + "dateModified": "2025-01-27T14:45:55Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -173,11 +173,11 @@ "version": "!>=24.04.2" }, { - "@id": "#4514b8c3-12c1-4b62-b7e2-f20642a72a3c", + "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793", "@type": "TestSuite", "instance": [ { - "@id": "#b7433dac-5a58-4403-b6c9-8a371379c502" + "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb" } ], "mainEntity": { @@ -186,7 +186,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#b7433dac-5a58-4403-b6c9-8a371379c502", + "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", From 1bbdc4c56cebf15121327414f961b4f2e41bf73b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Tue, 28 Jan 2025 11:30:19 +0100 Subject: [PATCH 115/175] Add missing checkIfExists optoins --- subworkflows/local/annotation.nf | 119 +++++---- subworkflows/local/arg.nf | 252 +++++++++--------- subworkflows/local/bgc.nf | 178 +++++++------ subworkflows/local/taxa_class.nf | 45 ++-- .../utils_nfcore_funcscan_pipeline/main.nf | 24 +- workflows/funcscan.nf | 10 +- 6 files changed, 317 insertions(+), 311 deletions(-) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index c1c8e332..a59fe561 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -19,72 +19,75 @@ workflow ANNOTATION { fasta // tuple val(meta), path(contigs) main: - ch_versions = Channel.empty() + ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && ( !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) || ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) ) { // Need to use Pyrodigal for most BGC tools and AMPcombi because Prodigal GBK annotation format is incompatible with them. + if (params.annotation_tool == "pyrodigal" || (params.annotation_tool == "prodigal" && params.run_bgc_screening == true && (!params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco)) || (params.annotation_tool == "prodigal" && params.run_amp_screening == true)) { + // Need to use Pyrodigal for most BGC tools and AMPcombi because Prodigal GBK annotation format is incompatible with them. - if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && ( !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH, DeepBGC, and GECCO. If you specifically wish to run Prodigal instead, please skip antiSMASH, DeepBGC, and GECCO or provide a pre-annotated GBK file in the samplesheet.") - } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run Prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") - } - - PYRODIGAL ( fasta, "gbk" ) - GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) - GUNZIP_PYRODIGAL_FNA ( PYRODIGAL.out.fna) - GUNZIP_PYRODIGAL_GBK ( PYRODIGAL.out.annotations ) - ch_versions = ch_versions.mix(PYRODIGAL.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FAA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FNA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_GBK.out.versions) - ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip - ch_annotation_gbk = GUNZIP_PYRODIGAL_GBK.out.gunzip - - } else if ( params.annotation_tool == "prodigal" ) { - - PRODIGAL ( fasta, "gbk" ) - GUNZIP_PRODIGAL_FAA ( PRODIGAL.out.amino_acid_fasta ) - GUNZIP_PRODIGAL_FNA ( PRODIGAL.out.nucleotide_fasta) - GUNZIP_PRODIGAL_GBK ( PRODIGAL.out.gene_annotations ) - ch_versions = ch_versions.mix(PRODIGAL.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FAA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FNA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_GBK.out.versions) - ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip - ch_annotation_gbk = GUNZIP_PRODIGAL_GBK.out.gunzip - - } else if ( params.annotation_tool == "prokka" ) { + if (params.annotation_tool == "prodigal" && params.run_bgc_screening == true && (!params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco)) { + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH, DeepBGC, and GECCO. If you specifically wish to run Prodigal instead, please skip antiSMASH, DeepBGC, and GECCO or provide a pre-annotated GBK file in the samplesheet.") + } + else if (params.annotation_tool == "prodigal" && params.run_amp_screening == true) { + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run Prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") + } - PROKKA ( fasta, [], [] ) - ch_versions = ch_versions.mix(PROKKA.out.versions) - ch_multiqc_files = PROKKA.out.txt.collect{it[1]}.ifEmpty([]) - ch_annotation_faa = PROKKA.out.faa - ch_annotation_fna = PROKKA.out.fna - ch_annotation_gbk = PROKKA.out.gbk + PYRODIGAL(fasta, "gbk") + GUNZIP_PYRODIGAL_FAA(PYRODIGAL.out.faa) + GUNZIP_PYRODIGAL_FNA(PYRODIGAL.out.fna) + GUNZIP_PYRODIGAL_GBK(PYRODIGAL.out.annotations) + ch_versions = ch_versions.mix(PYRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PYRODIGAL_GBK.out.gunzip + } + else if (params.annotation_tool == "prodigal") { - } else if ( params.annotation_tool == "bakta" ) { + PRODIGAL(fasta, "gbk") + GUNZIP_PRODIGAL_FAA(PRODIGAL.out.amino_acid_fasta) + GUNZIP_PRODIGAL_FNA(PRODIGAL.out.nucleotide_fasta) + GUNZIP_PRODIGAL_GBK(PRODIGAL.out.gene_annotations) + ch_versions = ch_versions.mix(PRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PRODIGAL_GBK.out.gunzip + } + else if (params.annotation_tool == "prokka") { - // BAKTA prepare download - if ( params.annotation_bakta_db ) { - ch_bakta_db = Channel - .fromPath( params.annotation_bakta_db ) - .first() - } else { - BAKTA_BAKTADBDOWNLOAD ( ) - ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) - ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) - } + PROKKA(fasta, [], []) + ch_versions = ch_versions.mix(PROKKA.out.versions) + ch_multiqc_files = PROKKA.out.txt.collect { it[1] }.ifEmpty([]) + ch_annotation_faa = PROKKA.out.faa + ch_annotation_fna = PROKKA.out.fna + ch_annotation_gbk = PROKKA.out.gbk + } + else if (params.annotation_tool == "bakta") { - BAKTA_BAKTA ( fasta, ch_bakta_db, [], [] ) - ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) - ch_multiqc_files = BAKTA_BAKTA.out.txt.collect{it[1]}.ifEmpty([]) - ch_annotation_faa = BAKTA_BAKTA.out.faa - ch_annotation_fna = BAKTA_BAKTA.out.fna - ch_annotation_gbk = BAKTA_BAKTA.out.gbff + // BAKTA prepare download + if (params.annotation_bakta_db) { + ch_bakta_db = Channel + .fromPath(params.annotation_bakta_db, checkIfExists: true) + .first() } + else { + BAKTA_BAKTADBDOWNLOAD() + ch_versions = ch_versions.mix(BAKTA_BAKTADBDOWNLOAD.out.versions) + ch_bakta_db = BAKTA_BAKTADBDOWNLOAD.out.db + } + + BAKTA_BAKTA(fasta, ch_bakta_db, [], []) + ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) + ch_multiqc_files = BAKTA_BAKTA.out.txt.collect { it[1] }.ifEmpty([]) + ch_annotation_faa = BAKTA_BAKTA.out.faa + ch_annotation_fna = BAKTA_BAKTA.out.fna + ch_annotation_gbk = BAKTA_BAKTA.out.gbff + } emit: versions = ch_versions diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index af618c5c..182f9648 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -2,26 +2,26 @@ Run ARG screening tools */ -include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' -include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' -include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' -include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' -include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' -include { FARGENE } from '../../modules/nf-core/fargene/main' -include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' -include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' -include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' -include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' -include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' -include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' -include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' -include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' -include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' +include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' +include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' +include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' +include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' +include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' +include { FARGENE } from '../../modules/nf-core/fargene/main' +include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' +include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' +include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' +include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' +include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' +include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' workflow ARG { take: @@ -36,181 +36,179 @@ workflow ARG { ch_input_to_hamronization_summarize = Channel.empty() // AMRfinderplus run - // Prepare channel for database - if ( !params.arg_skip_amrfinderplus && params.arg_amrfinderplus_db ) { + // Prepare channel for database + if (!params.arg_skip_amrfinderplus && params.arg_amrfinderplus_db) { ch_amrfinderplus_db = Channel - .fromPath( params.arg_amrfinderplus_db ) + .fromPath(params.arg_amrfinderplus_db, checkIfExists: true) .first() - } else if ( !params.arg_skip_amrfinderplus && !params.arg_amrfinderplus_db ) { - AMRFINDERPLUS_UPDATE( ) - ch_versions = ch_versions.mix( AMRFINDERPLUS_UPDATE.out.versions ) + } + else if (!params.arg_skip_amrfinderplus && !params.arg_amrfinderplus_db) { + AMRFINDERPLUS_UPDATE() + ch_versions = ch_versions.mix(AMRFINDERPLUS_UPDATE.out.versions) ch_amrfinderplus_db = AMRFINDERPLUS_UPDATE.out.db } - if ( !params.arg_skip_amrfinderplus ) { - AMRFINDERPLUS_RUN ( fastas, ch_amrfinderplus_db ) - ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) - - // Reporting - HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) + if (!params.arg_skip_amrfinderplus) { + AMRFINDERPLUS_RUN(fastas, ch_amrfinderplus_db) + ch_versions = ch_versions.mix(AMRFINDERPLUS_RUN.out.versions) - if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_AMRFINDERPLUS ( ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi' ) - ch_versions = ch_versions.mix( ARGNORM_AMRFINDERPLUS.out.versions ) + // Reporting + HAMRONIZATION_AMRFINDERPLUS(AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_AMRFINDERPLUS.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_AMRFINDERPLUS.out.tsv) + + if (!params.arg_skip_argnorm) { + ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_AMRFINDERPLUS(ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi') + ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } } // fARGene run - if ( !params.arg_skip_fargene ) { - ch_fargene_classes = Channel.fromList( params.arg_fargene_hmmmodel.tokenize(',') ) + if (!params.arg_skip_fargene) { + ch_fargene_classes = Channel.fromList(params.arg_fargene_hmmmodel.tokenize(',')) ch_fargene_input = fastas - .combine( ch_fargene_classes ) - .map { - meta, fastas, hmm_class -> - def meta_new = meta.clone() - meta_new['hmm_class'] = hmm_class - [ meta_new, fastas, hmm_class ] - } - .multiMap { - fastas: [ it[0], it[1] ] - hmmclass: it[2] - } - - FARGENE ( ch_fargene_input.fastas, ch_fargene_input.hmmclass ) - ch_versions = ch_versions.mix( FARGENE.out.versions ) + .combine(ch_fargene_classes) + .map { meta, fastas, hmm_class -> + def meta_new = meta.clone() + meta_new['hmm_class'] = hmm_class + [meta_new, fastas, hmm_class] + } + .multiMap { + fastas: [it[0], it[1]] + hmmclass: it[2] + } + + FARGENE(ch_fargene_input.fastas, ch_fargene_input.hmmclass) + ch_versions = ch_versions.mix(FARGENE.out.versions) // Reporting // Note: currently hardcoding versions, has to be updated with every fARGene-update - HAMRONIZATION_FARGENE( FARGENE.out.hmm_genes.transpose(), 'tsv', '0.1', '0.1' ) - ch_versions = ch_versions.mix( HAMRONIZATION_FARGENE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.tsv ) + HAMRONIZATION_FARGENE(FARGENE.out.hmm_genes.transpose(), 'tsv', '0.1', '0.1') + ch_versions = ch_versions.mix(HAMRONIZATION_FARGENE.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_FARGENE.out.tsv) } // RGI run - if ( !params.arg_skip_rgi ) { + if (!params.arg_skip_rgi) { - if ( !params.arg_rgi_db ) { + if (!params.arg_rgi_db) { // Download and untar CARD - UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) - ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) - rgi_db = UNTAR_CARD.out.untar.map{ it[1] } - RGI_CARDANNOTATION ( rgi_db ) + UNTAR_CARD([[], file('https://card.mcmaster.ca/latest/data', checkIfExists: true)]) + ch_versions = ch_versions.mix(UNTAR_CARD.out.versions) + rgi_db = UNTAR_CARD.out.untar.map { it[1] } + RGI_CARDANNOTATION(rgi_db) card = RGI_CARDANNOTATION.out.db - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - - } else { + ch_versions = ch_versions.mix(RGI_CARDANNOTATION.out.versions) + } + else { // Use user-supplied database - rgi_db = params.arg_rgi_db - if (! rgi_db.contains("card_database_processed") ) { - RGI_CARDANNOTATION ( rgi_db ) + rgi_db = file(params.arg_rgi_db, checkIfExists: true) + if (!rgi_db.contains("card_database_processed")) { + RGI_CARDANNOTATION(rgi_db) card = RGI_CARDANNOTATION.out.db - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - } else { + ch_versions = ch_versions.mix(RGI_CARDANNOTATION.out.versions) + } + else { card = rgi_db } - } - RGI_MAIN ( fastas, card, [] ) - ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) + RGI_MAIN(fastas, card, []) + ch_versions = ch_versions.mix(RGI_MAIN.out.versions) // Reporting - HAMRONIZATION_RGI ( RGI_MAIN.out.tsv, 'tsv', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_RGI.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_RGI.out.tsv ) + HAMRONIZATION_RGI(RGI_MAIN.out.tsv, 'tsv', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_RGI.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_RGI.out.tsv) } // DeepARG prepare download - if ( !params.arg_skip_deeparg && params.arg_deeparg_db ) { + if (!params.arg_skip_deeparg && params.arg_deeparg_db) { ch_deeparg_db = Channel - .fromPath( params.arg_deeparg_db ) + .fromPath(params.arg_deeparg_db, checkIfExists: true) .first() - } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_db ) { - DEEPARG_DOWNLOADDATA( ) - ch_versions = ch_versions.mix( DEEPARG_DOWNLOADDATA.out.versions ) + } + else if (!params.arg_skip_deeparg && !params.arg_deeparg_db) { + DEEPARG_DOWNLOADDATA() + ch_versions = ch_versions.mix(DEEPARG_DOWNLOADDATA.out.versions) ch_deeparg_db = DEEPARG_DOWNLOADDATA.out.db } // DeepARG run - if ( !params.arg_skip_deeparg ) { + if (!params.arg_skip_deeparg) { annotations - .map { - it -> - def meta = it[0] - def anno = it[1] - def model = params.arg_deeparg_model + .map { it -> + def meta = it[0] + def anno = it[1] + def model = params.arg_deeparg_model - [ meta, anno, model ] - } - .set { ch_input_for_deeparg } + [meta, anno, model] + } + .set { ch_input_for_deeparg } - DEEPARG_PREDICT ( ch_input_for_deeparg, ch_deeparg_db ) - ch_versions = ch_versions.mix( DEEPARG_PREDICT.out.versions ) + DEEPARG_PREDICT(ch_input_for_deeparg, ch_deeparg_db) + ch_versions = ch_versions.mix(DEEPARG_PREDICT.out.versions) // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ) - HAMRONIZATION_DEEPARG ( ch_input_to_hamronization_deeparg, 'tsv', '1.0.4', params.arg_deeparg_db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) - - if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_DEEPARG ( ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg' ) - ch_versions = ch_versions.mix( ARGNORM_DEEPARG.out.versions ) + ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix(DEEPARG_PREDICT.out.potential_arg) + HAMRONIZATION_DEEPARG(ch_input_to_hamronization_deeparg, 'tsv', '1.0.4', params.arg_deeparg_db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_DEEPARG.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_DEEPARG.out.tsv) + + if (!params.arg_skip_argnorm) { + ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_DEEPARG(ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg') + ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } } // ABRicate run - if ( !params.arg_skip_abricate ) { + if (!params.arg_skip_abricate) { abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] - ABRICATE_RUN ( fastas, abricate_dbdir ) - ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) - - HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) - ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) - - if ( ( params.arg_abricate_db_id == 'ncbi' || - params.arg_abricate_db_id == 'resfinder' || - params.arg_abricate_db_id == 'argannot' || - params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm ) { - ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_ABRICATE ( ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id ) - ch_versions = ch_versions.mix( ARGNORM_ABRICATE.out.versions ) + ABRICATE_RUN(fastas, abricate_dbdir) + ch_versions = ch_versions.mix(ABRICATE_RUN.out.versions) + + HAMRONIZATION_ABRICATE(ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27') + ch_versions = ch_versions.mix(HAMRONIZATION_ABRICATE.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_ABRICATE.out.tsv) + + if ((params.arg_abricate_db_id == 'ncbi' || params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { + ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_ABRICATE(ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id) + ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } } ch_input_to_hamronization_summarize - .map{ + .map { it[1] } .collect() .set { ch_input_for_hamronization_summarize } - HAMRONIZATION_SUMMARIZE( ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat ) - ch_versions = ch_versions.mix( HAMRONIZATION_SUMMARIZE.out.versions ) + HAMRONIZATION_SUMMARIZE(ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat) + ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + if (params.run_taxa_classification) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_HAMRONIZATION( HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_HAMRONIZATION.out.versions ) + ch_mmseqs_taxonomy_list = tsvs.map { it[1] }.collect() + MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_HAMRONIZATION.out.versions) - ch_tabix_input = Channel.of( [ 'id':'hamronization_combined_report' ] ) + ch_tabix_input = Channel + .of(['id': 'hamronization_combined_report']) .combine(MERGE_TAXONOMY_HAMRONIZATION.out.tsv) - ARG_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( ARG_TABIX_BGZIP.out.versions ) + ARG_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(ARG_TABIX_BGZIP.out.versions) } emit: diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 0130205d..25b21daa 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -16,7 +16,6 @@ include { TABIX_BGZIP as BGC_TABIX_BGZIP } from '../../modules/nf-core include { MERGE_TAXONOMY_COMBGC } from '../../modules/local/merge_taxonomy_combgc' workflow BGC { - take: fastas // tuple val(meta), path(PREPPED_INPUT.out.fna) faas // tuple val(meta), path(.out.faa) @@ -24,7 +23,7 @@ workflow BGC { tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: - ch_versions = Channel.empty() + ch_versions = Channel.empty() ch_bgcresults_for_combgc = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions @@ -33,168 +32,173 @@ workflow BGC { ch_faa_for_bgc_hmmsearch = faas // ANTISMASH - if ( !params.bgc_skip_antismash ) { + if (!params.bgc_skip_antismash) { // Check whether user supplies database and/or antismash directory. If not, obtain them via the module antismashlite/antismashlitedownloaddatabases. // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. - if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { + if (params.bgc_antismash_db && params.bgc_antismash_installdir) { ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_db ) + .fromPath(params.bgc_antismash_db, checkIfExists: true) .first() ch_antismash_directory = Channel - .fromPath( params.bgc_antismash_installdir ) + .fromPath(params.bgc_antismash_installdir, checkIfExists: true) .first() - - } else if ( params.bgc_antismash_db && ( session.config.conda && session.config.conda.enabled ) ) { + } + else if (params.bgc_antismash_db && (session.config.conda && session.config.conda.enabled)) { ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_db ) + .fromPath(params.bgc_antismash_db, checkIfExists: true) .first() ch_antismash_directory = [] - - } else { + } + else { // May need to update on each new version of antismash-lite due to changes to scripts inside these tars ch_css_for_antismash = "https://github.com/nf-core/test-datasets/raw/724737e23a53085129cd5e015acafbf7067822ca/data/delete_me/antismash/css.tar.gz" ch_detection_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/modules.tar.gz" - UNTAR_CSS ( [ [], ch_css_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_CSS.out.versions ) + UNTAR_CSS([[], ch_css_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_CSS.out.versions) - UNTAR_DETECTION ( [ [], ch_detection_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_DETECTION.out.versions ) + UNTAR_DETECTION([[], ch_detection_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_DETECTION.out.versions) - UNTAR_MODULES ( [ [], ch_modules_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_MODULES.out.versions ) + UNTAR_MODULES([[], ch_modules_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_MODULES.out.versions) - ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES ( UNTAR_CSS.out.untar.map{ it[1] }, UNTAR_DETECTION.out.untar.map{ it[1] }, UNTAR_MODULES.out.untar.map{ it[1] } ) - ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions ) + ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES(UNTAR_CSS.out.untar.map { it[1] }, UNTAR_DETECTION.out.untar.map { it[1] }, UNTAR_MODULES.out.untar.map { it[1] }) + ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions) ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir } - ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE(gbks, ch_antismash_databases, ch_antismash_directory, []) - ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) + ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITE.out.versions) ch_antismashresults = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir - .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) - .groupTuple() - .map{ - meta, files -> - [ meta, files.flatten() ] - } + .mix(ANTISMASH_ANTISMASHLITE.out.gbk_input) + .groupTuple() + .map { meta, files -> + [meta, files.flatten()] + } // Filter out samples with no BGC hits ch_antismashresults_for_combgc = ch_antismashresults .join(fastas, remainder: false) .join(ANTISMASH_ANTISMASHLITE.out.gbk_results, remainder: false) - .map { - meta, gbk_input, fasta, gbk_results -> - [ meta, gbk_input ] + .map { meta, gbk_input, fasta, gbk_results -> + [meta, gbk_input] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_antismashresults_for_combgc) } // DEEPBGC - if ( !params.bgc_skip_deepbgc ) { - if ( params.bgc_deepbgc_db ) { + if (!params.bgc_skip_deepbgc) { + if (params.bgc_deepbgc_db) { ch_deepbgc_database = Channel - .fromPath( params.bgc_deepbgc_db ) + .fromPath(params.bgc_deepbgc_db, checkIfExists: true) .first() - } else { + } + else { DEEPBGC_DOWNLOAD() ch_deepbgc_database = DEEPBGC_DOWNLOAD.out.db - ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) + ch_versions = ch_versions.mix(DEEPBGC_DOWNLOAD.out.versions) } - DEEPBGC_PIPELINE ( gbks, ch_deepbgc_database ) - ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) + DEEPBGC_PIPELINE(gbks, ch_deepbgc_database) + ch_versions = ch_versions.mix(DEEPBGC_PIPELINE.out.versions) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(DEEPBGC_PIPELINE.out.bgc_tsv) } // GECCO - if ( !params.bgc_skip_gecco ) { - ch_gecco_input = gbks.groupTuple() - .multiMap { - fastas: [ it[0], it[1], [] ] - } - - GECCO_RUN ( ch_gecco_input, [] ) - ch_versions = ch_versions.mix( GECCO_RUN.out.versions ) + if (!params.bgc_skip_gecco) { + ch_gecco_input = gbks + .groupTuple() + .multiMap { + fastas: [it[0], it[1], []] + } + + GECCO_RUN(ch_gecco_input, []) + ch_versions = ch_versions.mix(GECCO_RUN.out.versions) ch_geccoresults_for_combgc = GECCO_RUN.out.gbk - .mix( GECCO_RUN.out.clusters ) + .mix(GECCO_RUN.out.clusters) .groupTuple() - .map{ - meta, files -> - [ meta, files.flatten() ] + .map { meta, files -> + [meta, files.flatten()] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_geccoresults_for_combgc ) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_geccoresults_for_combgc) } // HMMSEARCH - if ( params.bgc_run_hmmsearch ) { - if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') } + if (params.bgc_run_hmmsearch) { + if (params.bgc_hmmsearch_models) { + ch_bgc_hmm_models = Channel.fromPath(params.bgc_hmmsearch_models, checkIfExists: true) + } + else { + error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') + } - ch_bgc_hmm_models_meta = ch_bgc_hmm_models - .map { - file -> - def meta = [:] - meta['id'] = file.extension == 'gz' ? file.name - '.hmm.gz' : file.name - '.hmm' + ch_bgc_hmm_models_meta = ch_bgc_hmm_models.map { file -> + def meta = [:] + meta['id'] = file.extension == 'gz' ? file.name - '.hmm.gz' : file.name - '.hmm' - [ meta, file ] - } + [meta, file] + } - ch_in_for_bgc_hmmsearch = ch_faa_for_bgc_hmmsearch.combine(ch_bgc_hmm_models_meta) - .map { - meta_faa, faa, meta_hmm, hmm -> - def meta_new = [:] - meta_new['id'] = meta_faa['id'] - meta_new['hmm_id'] = meta_hmm['id'] - [ meta_new, hmm, faa, params.bgc_hmmsearch_savealignments, params.bgc_hmmsearch_savetargets, params.bgc_hmmsearch_savedomains ] + ch_in_for_bgc_hmmsearch = ch_faa_for_bgc_hmmsearch + .combine(ch_bgc_hmm_models_meta) + .map { meta_faa, faa, meta_hmm, hmm -> + def meta_new = [:] + meta_new['id'] = meta_faa['id'] + meta_new['hmm_id'] = meta_hmm['id'] + [meta_new, hmm, faa, params.bgc_hmmsearch_savealignments, params.bgc_hmmsearch_savetargets, params.bgc_hmmsearch_savedomains] } - BGC_HMMER_HMMSEARCH ( ch_in_for_bgc_hmmsearch ) - ch_versions = ch_versions.mix( BGC_HMMER_HMMSEARCH.out.versions ) + BGC_HMMER_HMMSEARCH(ch_in_for_bgc_hmmsearch) + ch_versions = ch_versions.mix(BGC_HMMER_HMMSEARCH.out.versions) } // COMBGC ch_bgcresults_for_combgc .join(fastas, remainder: true) - .filter { - meta, bgcfile, fasta -> - if ( !bgcfile ) { log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}") } - return [meta, bgcfile, fasta] + .filter { meta, bgcfile, fasta -> + if (!bgcfile) { + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}") + } + return [meta, bgcfile, fasta] } - COMBGC ( ch_bgcresults_for_combgc ) - ch_versions = ch_versions.mix( COMBGC.out.versions ) + COMBGC(ch_bgcresults_for_combgc) + ch_versions = ch_versions.mix(COMBGC.out.versions) // COMBGC concatenation - if ( !params.run_taxa_classification ) { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) - } else { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) + if (!params.run_taxa_classification) { + ch_combgc_summaries = COMBGC.out.tsv.map { it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader: true) + } + else { + ch_combgc_summaries = COMBGC.out.tsv.map { it[1] }.collectFile(name: 'combgc_complete_summary.tsv', keepHeader: true) } // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + if (params.run_taxa_classification) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) + ch_mmseqs_taxonomy_list = tsvs.map { it[1] }.collect() + MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) - ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) + ch_tabix_input = Channel + .of(['id': 'combgc_complete_summary_taxonomy']) .combine(MERGE_TAXONOMY_COMBGC.out.tsv) - BGC_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) + BGC_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(BGC_TABIX_BGZIP.out.versions) } emit: diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index d76e1dff..0bf67312 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -12,47 +12,48 @@ workflow TAXA_CLASS { contigs // tuple val(meta), path(contigs) main: - ch_versions = Channel.empty() - ch_mmseqs_db = Channel.empty() - ch_taxonomy_querydb = Channel.empty() + ch_versions = Channel.empty() + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() ch_taxonomy_querydb_taxdb = Channel.empty() - ch_taxonomy_tsv = Channel.empty() + ch_taxonomy_tsv = Channel.empty() - if ( params.taxa_classification_tool == 'mmseqs2') { + if (params.taxa_classification_tool == 'mmseqs2') { // Download the ref db if not supplied by user // MMSEQS_DATABASE - if ( params.taxa_classification_mmseqs_db != null ) { + if (params.taxa_classification_mmseqs_db != null) { ch_mmseqs_db = Channel - .fromPath( params.taxa_classification_mmseqs_db ) + .fromPath(params.taxa_classification_mmseqs_db, checkIfExists: true) .first() - } else { - MMSEQS_DATABASES ( params.taxa_classification_mmseqs_db_id ) - ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) - ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) + } + else { + MMSEQS_DATABASES(params.taxa_classification_mmseqs_db_id) + ch_versions = ch_versions.mix(MMSEQS_DATABASES.out.versions) + ch_mmseqs_db = MMSEQS_DATABASES.out.database } // Create db for query contigs, assign taxonomy and convert to table format // MMSEQS_CREATEDB - MMSEQS_CREATEDB ( contigs ) - ch_versions = ch_versions.mix( MMSEQS_CREATEDB.out.versions ) + MMSEQS_CREATEDB(contigs) + ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) // MMSEQS_TAXONOMY - MMSEQS_TAXONOMY ( MMSEQS_CREATEDB.out.db, ch_mmseqs_db ) - ch_versions = ch_versions.mix( MMSEQS_TAXONOMY.out.versions ) + MMSEQS_TAXONOMY(MMSEQS_CREATEDB.out.db, ch_mmseqs_db) + ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy // Join together to ensure in sync ch_taxonomy_input_for_createtsv = MMSEQS_CREATEDB.out.db - .join(MMSEQS_TAXONOMY.out.db_taxonomy) - .multiMap { meta, db, db_taxonomy -> - db: [ meta,db ] - taxdb: [ meta, db_taxonomy ] - } + .join(MMSEQS_TAXONOMY.out.db_taxonomy) + .multiMap { meta, db, db_taxonomy -> + db: [meta, db] + taxdb: [meta, db_taxonomy] + } // MMSEQS_CREATETSV - MMSEQS_CREATETSV ( ch_taxonomy_input_for_createtsv.taxdb, [[:],[]], ch_taxonomy_input_for_createtsv.db ) - ch_versions = ch_versions.mix( MMSEQS_CREATETSV.out.versions ) + MMSEQS_CREATETSV(ch_taxonomy_input_for_createtsv.taxdb, [[:], []], ch_taxonomy_input_for_createtsv.db) + ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index bfce1c70..27dce6cb 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -43,7 +43,7 @@ workflow PIPELINE_INITIALISATION { version, true, outdir, - workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 + workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1, ) // @@ -52,7 +52,7 @@ workflow PIPELINE_INITIALISATION { UTILS_NFSCHEMA_PLUGIN( workflow, validate_params, - null + null, ) // @@ -183,7 +183,7 @@ def toolCitationText() { params.annotation_tool == 'prodigal' ? "Prodigal (Hyatt et al. 2010)." : "", params.annotation_tool == 'pyrodigal' ? "Pyrodigal (Larralde 2022)." : "", params.annotation_tool == 'bakta' ? "BAKTA (Schwengers et al. 2021)." : "", - params.annotation_tool == 'prokka' ? "PROKKA (Seemann 2014)." : "" + params.annotation_tool == 'prokka' ? "PROKKA (Seemann 2014)." : "", ].join(' ').trim() def amp_text = [ @@ -192,7 +192,7 @@ def toolCitationText() { !params.amp_skip_macrel ? "Macrel (Santos-Júnior et al. 2020)," : "", !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", - ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." + ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023).", ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ @@ -203,7 +203,7 @@ def toolCitationText() { !params.arg_skip_deeparg ? "deepARG (Arango-Argoty 2018)," : "", !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (Perovic et al. 2024)," : "", - ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." + ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023).", ].join(' ').trim().replaceAll(', +.', ".") def bgc_text = [ @@ -212,7 +212,7 @@ def toolCitationText() { !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", params.bgc_run_hmmsearch ? "HMMER (Eddy 2011)," : "", - ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." + ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023).", ].join(' ').replaceAll(', +.', ".").trim() def postprocessing_text = "Run statistics were reported using MultiQC (Ewels et al. 2016)." @@ -223,7 +223,7 @@ def toolCitationText() { params.run_amp_screening ? amp_text : "", params.run_arg_screening ? arg_text : "", params.run_bgc_screening ? bgc_text : "", - postprocessing_text + postprocessing_text, ].join(' ').trim() return citation_text @@ -238,14 +238,14 @@ def toolBibliographyText() { params.annotation_tool == 'prodigal' ? '
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119
    • ' : "", params.annotation_tool == 'pyrodigal' ? '
  • Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. DOI: 10.21105/joss.04296
    • ' : "", params.annotation_tool == 'bakta' ? '
  • Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). DOI: 10.1099/mgen.0.000685
    • ' : "", - params.annotation_tool == 'prokka' ? '
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • ' : "" + params.annotation_tool == 'prokka' ? '
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • ' : "", ].join(' ').trim() def amp_text = [ !params.amp_skip_amplify ? '
  • Li, C., Sutherland, D., Hammond, S. A., Yang, C., Taho, F., Bergman, L., Houston, S., Warren, R. L., Wong, T., Hoang, L., Cameron, C. E., Helbing, C. C., & Birol, I. (2022). AMPlify: attentive deep learning model for discovery of novel antimicrobial peptides effective against WHO priority pathogens. BMC genomics, 23(1), 77. DOI: 10.1186/s12864-022-08310-4
    • ' : "", !params.amp_skip_macrel ? '
  • Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. DOI: 10.7717/peerj.10555
    • ' : "", !params.amp_skip_ampir ? '
  • Fingerhut, L., Miller, D. J., Strugnell, J. M., Daly, N. L., & Cooke, I. R. (2021). ampir: an R package for fast genome-wide prediction of antimicrobial peptides. Bioinformatics (Oxford, England), 36(21), 5262–5263. DOI: 10.1093/bioinformatics/btaa653
    • ' : "", - '
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • ' + '
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • ', ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ @@ -255,7 +255,7 @@ def toolBibliographyText() { !params.arg_skip_deeparg ? '
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z' : "", !params.arg_skip_abricate ? '
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • ' : "", !params.arg_skip_argnorm ? '
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. DOI: .
    • ' : "", - '
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • ' + '
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • ', ].join(' ').trim().replaceAll(', +.', ".") @@ -263,7 +263,7 @@ def toolBibliographyText() { !params.bgc_skip_antismash ? '
  • Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. DOI:
    • ' : "", !params.bgc_skip_deepbgc ? '
  • Hannigan, G. D., Prihoda, D., Palicka, A., Soukup, J., Klempir, O., Rampula, L., Durcak, J., Wurst, M., Kotowski, J., Chang, D., Wang, R., Piizzi, G., Temesi, G., Hazuda, D. J., Woelk, C. H., & Bitton, D. A. (2019). A deep learning genome-mining strategy for biosynthetic gene cluster prediction. Nucleic acids research, 47(18), e110. DOI: 10.1093/nar/gkz654
    • ' : "", !params.bgc_skip_gecco ? '
  • Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv DOI: 0.1101/2021.05.03.442509
    • ' : "", - '
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • ' + '
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • ', ].join(' ').replaceAll(', +.', ".").trim() def postprocessing_text = '
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • ' @@ -278,7 +278,7 @@ def toolBibliographyText() { params.run_arg_screening ? arg_text : "", params.run_bgc_screening ? bgc_text : "", hmmsearch_text, - postprocessing_text + postprocessing_text, ].join(' ').trim() return reference_text diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 2d6c51fd..e2e625f2 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -4,11 +4,11 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { paramsSummaryMap } from 'plugin/nf-schema' -include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-schema' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From b3abb694053bd129a003435a95ce1dba421ab7fb Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 28 Jan 2025 12:14:28 +0100 Subject: [PATCH 116/175] Update changelog --- CHANGELOG.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4d53a95e..a9be1839 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#433](https://github.com/nf-core/funcscan/pull/433) Updated to nf-core template 3.1.1. (by @jfy133) - [#431](https://github.com/nf-core/funcscan/pull/431) Updated AMPcombi, Macrel, all MMseqs2 modules, MultiQC, Pyrodigal, and seqkit, added `--taxa_classification_mmseqs_compressed` parameter. (by @jasmezz) - [#438](https://github.com/nf-core/funcscan/pull/438) Updated to nf-core template 3.1.2. (by @jfy133) +- [#441](https://github.com/nf-core/funcscan/pull/441) Updated to nf-core template 3.2.0, updated MultiQC. (by @jasmezz and @jfy133) ### `Fixed` @@ -28,7 +29,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | AMPcombi | 0.2.2 | 2.0.1 | | Macrel | 1.2.0 | 1.4.0 | | MMseqs2 | 15.6f452 | 17.b804f | -| MultiQC | 1.24.0 | 1.26 | +| MultiQC | 1.24.0 | 1.27 | | Pyrodigal | 3.3.0 | 3.6.3 | | seqkit | 2.8.1 | 2.9.0 | From b4336e72e22b674f1ecaf3d25312b023dccaad6f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 29 Jan 2025 11:24:22 +0100 Subject: [PATCH 117/175] Update bakta_taxonomy nf-test files --- tests/test_bakta.nf.test | 2 +- tests/test_bakta.nf.test.snap | 2 +- tests/test_taxonomy_bakta.nf.test | 14 +++++++------- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index c040b2ab..1349d8a2 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -53,7 +53,7 @@ nextflow_pipeline { ).match("macrel") }, // AMPcombi - { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("KKEJHB_00100") }, + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("KDEMFK_0115") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index 2a81f001..062161d5 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -47,7 +47,7 @@ "deeparg_tsv_ARG": { "content": [ "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.align.daa.tsv:md5,4a86ca69defa4c861fabf236609afe8a", + "sample_2.align.daa.tsv:md5,4557fadca3f90ccb037b59558dddd528", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 5f076d29..8e8a14ec 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -23,16 +23,16 @@ nextflow_pipeline { // ampir { assert snapshot( - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("KKEJHB_00005"), - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("KKEJHB_00005"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("KDEMFK_00005"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("KDEMFK_00005") + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("KKEJHB_005"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("KKEJHB_005"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("KDEMFK_0005"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("KDEMFK_0005") ).match("ampir") }, // AMPlify { assert snapshot( - file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("KKEJHB_00005"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("KDEMFK_00005") + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("KKEJHB_005"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("KDEMFK_0005") ).match("amplify") }, // Macrel @@ -55,7 +55,7 @@ nextflow_pipeline { // AMPcombi { assert snapshot ( - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("KDEMFK_00575"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("KDEMFK_0070"), ).match("ampcombi") }, { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, From e8bbc3fa29f67bd4a61669aa723c59bb423bd3d9 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 29 Jan 2025 14:53:26 +0100 Subject: [PATCH 118/175] Fix linting --- modules/nf-core/bakta/baktadbdownload/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index 83a06976..a2d0ff72 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::bakta=1.10.4 \ No newline at end of file + - bioconda::bakta=1.10.4 From 9ee2978cb35abc7640c10afd621557a374a38319 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 30 Jan 2025 17:20:23 +0100 Subject: [PATCH 119/175] Update antismash modules + changelog --- CHANGELOG.md | 1 + modules.json | 4 +- .../nf-core/antismash/antismashlite/main.nf | 82 +++--- .../antismashlite/tests/main.nf.test | 12 +- .../antismashlite/tests/main.nf.test.snap | 260 ++---------------- .../antismashlite/tests/nextflow.config | 5 + .../antismashlitedownloaddatabases/main.nf | 39 ++- .../tests/main.nf.test | 15 +- .../tests/main.nf.test.snap | 53 ++-- .../tests/nextflow.config | 5 + 10 files changed, 132 insertions(+), 344 deletions(-) create mode 100644 modules/nf-core/antismash/antismashlite/tests/nextflow.config create mode 100644 modules/nf-core/antismash/antismashlitedownloaddatabases/tests/nextflow.config diff --git a/CHANGELOG.md b/CHANGELOG.md index a9be1839..7c982f7b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -21,6 +21,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#430](https://github.com/nf-core/funcscan/pull/430) Updated `rgi/main` module to fix incorrect variable name. (by @amizeranschi and @jasmezz) - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) +- [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) ### `Dependencies` diff --git a/modules.json b/modules.json index 4f7b9698..c0ee6fc7 100644 --- a/modules.json +++ b/modules.json @@ -47,12 +47,12 @@ }, "antismash/antismashlite": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "3e3be50f2096e4b8fcfadc0318c92f782d6ae969", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "1eb613d008eae2f5dc8368fc940f6a36758deca9", "installed_by": ["modules"] }, "argnorm": { diff --git a/modules/nf-core/antismash/antismashlite/main.nf b/modules/nf-core/antismash/antismashlite/main.nf index 422e7be0..3a521557 100644 --- a/modules/nf-core/antismash/antismashlite/main.nf +++ b/modules/nf-core/antismash/antismashlite/main.nf @@ -1,44 +1,45 @@ process ANTISMASH_ANTISMASHLITE { - tag "$meta.id" + tag "${meta.id}" label 'process_medium' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' : - 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' + : 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0'}" containerOptions { - workflow.containerEngine == 'singularity' ? - "-B $antismash_dir:/usr/local/lib/python3.10/site-packages/antismash" : - workflow.containerEngine == 'docker' ? - "-v \$PWD/$antismash_dir:/usr/local/lib/python3.10/site-packages/antismash" : - '' - } + ['singularity', 'apptainer'].contains(workflow.containerEngine) + ? "-B ${antismash_dir}:/usr/local/lib/python3.10/site-packages/antismash" + : workflow.containerEngine == 'docker' + ? "-v \$PWD/${antismash_dir}:/usr/local/lib/python3.10/site-packages/antismash" + : '' + } input: tuple val(meta), path(sequence_input) - path(databases) - path(antismash_dir) // Optional input: AntiSMASH installation folder. It is not needed for using this module with conda, but required for docker/singularity (see meta.yml). - path(gff) + path databases + path antismash_dir + // Optional input: AntiSMASH installation folder. It is not needed for using this module with conda, but required for docker/singularity (see meta.yml). + path gff output: - tuple val(meta), path("${prefix}/clusterblast/*_c*.txt") , optional: true, emit: clusterblast_file - tuple val(meta), path("${prefix}/{css,images,js}") , emit: html_accessory_files - tuple val(meta), path("${prefix}/knownclusterblast/region*/ctg*.html") , optional: true, emit: knownclusterblast_html - tuple val(meta), path("${prefix}/knownclusterblast/") , optional: true, emit: knownclusterblast_dir - tuple val(meta), path("${prefix}/knownclusterblast/*_c*.txt") , optional: true, emit: knownclusterblast_txt - tuple val(meta), path("${prefix}/svg/clusterblast*.svg") , optional: true, emit: svg_files_clusterblast - tuple val(meta), path("${prefix}/svg/knownclusterblast*.svg") , optional: true, emit: svg_files_knownclusterblast - tuple val(meta), path("${prefix}/*.gbk") , emit: gbk_input - tuple val(meta), path("${prefix}/*.json") , emit: json_results - tuple val(meta), path("${prefix}/*.log") , emit: log - tuple val(meta), path("${prefix}/*.zip") , emit: zip - tuple val(meta), path("${prefix}/*region*.gbk") , optional: true, emit: gbk_results - tuple val(meta), path("${prefix}/clusterblastoutput.txt") , optional: true, emit: clusterblastoutput - tuple val(meta), path("${prefix}/index.html") , emit: html - tuple val(meta), path("${prefix}/knownclusterblastoutput.txt") , optional: true, emit: knownclusterblastoutput - tuple val(meta), path("${prefix}/regions.js") , emit: json_sideloading - path "versions.yml" , emit: versions + tuple val(meta), path("${prefix}/clusterblast/*_c*.txt"), optional: true, emit: clusterblast_file + tuple val(meta), path("${prefix}/{css,images,js}"), emit: html_accessory_files + tuple val(meta), path("${prefix}/knownclusterblast/region*/ctg*.html"), optional: true, emit: knownclusterblast_html + tuple val(meta), path("${prefix}/knownclusterblast/"), optional: true, emit: knownclusterblast_dir + tuple val(meta), path("${prefix}/knownclusterblast/*_c*.txt"), optional: true, emit: knownclusterblast_txt + tuple val(meta), path("${prefix}/svg/clusterblast*.svg"), optional: true, emit: svg_files_clusterblast + tuple val(meta), path("${prefix}/svg/knownclusterblast*.svg"), optional: true, emit: svg_files_knownclusterblast + tuple val(meta), path("${prefix}/*.gbk"), emit: gbk_input + tuple val(meta), path("${prefix}/*.json"), emit: json_results + tuple val(meta), path("${prefix}/*.log"), emit: log + tuple val(meta), path("${prefix}/*.zip"), emit: zip + tuple val(meta), path("${prefix}/*region*.gbk"), optional: true, emit: gbk_results + tuple val(meta), path("${prefix}/clusterblastoutput.txt"), optional: true, emit: clusterblastoutput + tuple val(meta), path("${prefix}/index.html"), emit: html + tuple val(meta), path("${prefix}/knownclusterblastoutput.txt"), optional: true, emit: knownclusterblastoutput + tuple val(meta), path("${prefix}/regions.js"), emit: json_sideloading + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when @@ -53,25 +54,24 @@ process ANTISMASH_ANTISMASHLITE { ## this should be run as a separate module for versioning purposes antismash \\ - $args \\ - $gff_flag \\ - -c $task.cpus \\ - --output-dir $prefix \\ - --output-basename $prefix \\ + ${args} \\ + ${gff_flag} \\ + -c ${task.cpus} \\ + --output-dir ${prefix} \\ + --output-basename ${prefix} \\ --genefinding-tool none \\ - --logfile $prefix/${prefix}.log \\ - --databases $databases \\ - $sequence_input + --logfile ${prefix}/${prefix}.log \\ + --databases ${databases} \\ + ${sequence_input} cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //') + antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //;s/-.*//g') END_VERSIONS """ stub: prefix = task.ext.suffix ? "${meta.id}${task.ext.suffix}" : "${meta.id}" - def VERSION = '7.1.0' // WARN: Version information not provided by tool during stub run. Please update this string when bumping container versions. """ mkdir -p ${prefix}/css mkdir ${prefix}/images @@ -91,7 +91,7 @@ process ANTISMASH_ANTISMASHLITE { cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: $VERSION + antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //;s/-.*//g') END_VERSIONS """ } diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test b/modules/nf-core/antismash/antismashlite/tests/main.nf.test index 5ee21d6d..d58fcc4c 100644 --- a/modules/nf-core/antismash/antismashlite/tests/main.nf.test +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test @@ -3,6 +3,7 @@ nextflow_process { name "Test Process ANTISMASH_ANTISMASHLITE" script "../main.nf" process "ANTISMASH_ANTISMASHLITE" + config './nextflow.config' tag "modules" tag "modules_nfcore" @@ -96,7 +97,11 @@ nextflow_process { { assert path(process.out.html.get(0).get(1)).text.contains("https://antismash.secondarymetabolites.org/") }, { assert path(process.out.json_sideloading.get(0).get(1)).text.contains("\"seq_id\": \"NZ_CP069563.1\"") }, { assert path(process.out.log.get(0).get(1)).text.contains("antiSMASH status: SUCCESS") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot( + path(process.out.versions[0]).yaml, + file(process.out.versions[0]).name, + ).match("versions") + } ) } } @@ -119,7 +124,10 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + file(process.out.versions[0]).name, + ).match("versions_stub") + } ) } } diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap index 618b06f9..7d2febc9 100644 --- a/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap @@ -1,15 +1,28 @@ { + "versions_stub": { + "content": [ + "versions.yml" + ], + "meta": { + "nf-test": "0.9.2", + "nextflow": "24.10.4" + }, + "timestamp": "2025-01-30T14:55:41.041351955" + }, "versions": { "content": [ - [ - "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" - ] + { + "ANTISMASH_ANTISMASHLITE": { + "antismash-lite": "7.1.0" + } + }, + "versions.yml" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-02-09T17:06:08.439031477" + "timestamp": "2025-01-30T13:48:51.158220245" }, "html_accessory_files": { "content": [ @@ -64,238 +77,9 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-02-09T17:06:08.392236617" - }, - "antismashlite - bacteroides_fragilis - genome - stub": { - "content": [ - { - "0": [ - - ], - "1": [ - [ - { - "id": "test" - }, - [ - [ - "bacteria.css:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - [ - "about.svg:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - [ - "antismash.js:md5,d41d8cd98f00b204e9800998ecf8427e", - "jquery.js:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ] - ], - "10": [ - [ - { - "id": "test" - }, - "genome.zip:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "11": [ - [ - { - "id": "test" - }, - [ - "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "12": [ - - ], - "13": [ - [ - { - "id": "test" - }, - "index.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "14": [ - - ], - "15": [ - [ - { - "id": "test" - }, - "regions.js:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "16": [ - "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" - ], - "2": [ - - ], - "3": [ - - ], - "4": [ - - ], - "5": [ - - ], - "6": [ - - ], - "7": [ - [ - { - "id": "test" - }, - [ - "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "genome.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "8": [ - [ - { - "id": "test" - }, - "genome.json:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "9": [ - [ - { - "id": "test" - }, - "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "clusterblast_file": [ - - ], - "clusterblastoutput": [ - - ], - "gbk_input": [ - [ - { - "id": "test" - }, - [ - "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "genome.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "gbk_results": [ - [ - { - "id": "test" - }, - [ - "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", - "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "html": [ - [ - { - "id": "test" - }, - "index.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "html_accessory_files": [ - [ - { - "id": "test" - }, - [ - [ - "bacteria.css:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - [ - "about.svg:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - [ - "antismash.js:md5,d41d8cd98f00b204e9800998ecf8427e", - "jquery.js:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ] - ], - "json_results": [ - [ - { - "id": "test" - }, - "genome.json:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "json_sideloading": [ - [ - { - "id": "test" - }, - "regions.js:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "knownclusterblast_dir": [ - - ], - "knownclusterblast_html": [ - - ], - "knownclusterblast_txt": [ - - ], - "knownclusterblastoutput": [ - - ], - "log": [ - [ - { - "id": "test" - }, - "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "svg_files_clusterblast": [ - - ], - "svg_files_knownclusterblast": [ - - ], - "versions": [ - "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" - ], - "zip": [ - [ - { - "id": "test" - }, - "genome.zip:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - } - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-07-11T16:35:51.079804" + "timestamp": "2025-01-30T14:47:32.466485783" } } \ No newline at end of file diff --git a/modules/nf-core/antismash/antismashlite/tests/nextflow.config b/modules/nf-core/antismash/antismashlite/tests/nextflow.config new file mode 100644 index 00000000..eedb39ae --- /dev/null +++ b/modules/nf-core/antismash/antismashlite/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: ANTISMASH_ANTISMASHLITE { + memory = 7.GB + } +} diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf index e63f20d2..52452dc2 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf @@ -2,9 +2,9 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' : - 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' + : 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0'}" /* These files are normally downloaded/created by download-antismash-databases itself, and must be retrieved for input by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. This is solely for use for CI tests of the nf-core/module version of antiSMASH. @@ -13,12 +13,12 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { */ containerOptions { - workflow.containerEngine == 'singularity' ? - "-B $database_css:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css,$database_detection:/usr/local/lib/python3.10/site-packages/antismash/detection,$database_modules:/usr/local/lib/python3.10/site-packages/antismash/modules" : - workflow.containerEngine == 'docker' ? - "-v \$PWD/$database_css:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css -v \$PWD/$database_detection:/usr/local/lib/python3.10/site-packages/antismash/detection -v \$PWD/$database_modules:/usr/local/lib/python3.10/site-packages/antismash/modules" : - '' - } + ['singularity', 'apptainer'].contains(workflow.containerEngine) + ? "-B ${database_css}:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css,${database_detection}:/usr/local/lib/python3.10/site-packages/antismash/detection,${database_modules}:/usr/local/lib/python3.10/site-packages/antismash/modules" + : workflow.containerEngine == 'docker' + ? "-v \$PWD/${database_css}:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css -v \$PWD/${database_detection}:/usr/local/lib/python3.10/site-packages/antismash/detection -v \$PWD/${database_modules}:/usr/local/lib/python3.10/site-packages/antismash/modules" + : '' + } input: path database_css @@ -26,8 +26,8 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { path database_modules output: - path("antismash_db") , emit: database - path("antismash_dir"), emit: antismash_dir + path ("antismash_db"), emit: database + path ("antismash_dir"), emit: antismash_dir path "versions.yml", emit: versions when: @@ -35,35 +35,34 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { script: def args = task.ext.args ?: '' - cp_cmd = ( session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" + cp_cmd = session.config.conda && session.config.conda.enabled ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" """ download-antismash-databases \\ --database-dir antismash_db \\ - $args + ${args} - $cp_cmd + ${cp_cmd} cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: \$(antismash --version | sed 's/antiSMASH //') + antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //;s/-.*//g') END_VERSIONS """ stub: def args = task.ext.args ?: '' - cp_cmd = (session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" - def VERSION = '7.1.0' // WARN: Version information not provided by tool during stub run. Please update this string when bumping container versions. + cp_cmd = session.config.conda && session.config.conda.enabled ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" """ - echo "download-antismash-databases --database-dir antismash_db $args" + echo "download-antismash-databases --database-dir antismash_db ${args}" - echo "$cp_cmd" + echo "${cp_cmd}" mkdir antismash_dir mkdir antismash_db cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: $VERSION + antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //;s/-.*//g') END_VERSIONS """ } diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test index 55f5f2f5..72e5d7dd 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test @@ -3,6 +3,7 @@ nextflow_process { name "Test Process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES" script "../main.nf" process "ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES" + config './nextflow.config' tag "modules" tag "modules_nfcore" @@ -64,10 +65,12 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot ( + { assert snapshot( file(process.out.database.get(0)).list().sort(), - process.out.versions, - ).match() } + path(process.out.versions[0]).yaml, + file(process.out.versions[0]).name, + ).match() + } ) } } @@ -128,7 +131,11 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + file(process.out.database.get(0)).list().sort(), + file(process.out.versions[0]).name, + ).match() + } ) } } diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap index 21ee9d41..04f98af8 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap @@ -1,40 +1,16 @@ { "antiSMASH-lite downloaddatabases - stub": { "content": [ - { - "0": [ - [ - - ] - ], - "1": [ - [ - - ] - ], - "2": [ - "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" - ], - "antismash_dir": [ - [ - - ] - ], - "database": [ - [ - - ] - ], - "versions": [ - "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" - ] - } + [ + + ], + "versions.yml" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-07-12T13:41:29.456143" + "timestamp": "2025-01-30T13:47:43.854140981" }, "antiSMASH-lite downloaddatabases": { "content": [ @@ -49,14 +25,17 @@ "resfam", "tigrfam" ], - [ - "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" - ] + { + "ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES": { + "antismash-lite": "7.1.0" + } + }, + "versions.yml" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nf-test": "0.9.2", + "nextflow": "24.10.4" }, - "timestamp": "2024-07-12T13:41:08.116244" + "timestamp": "2025-01-30T13:57:10.845020955" } } \ No newline at end of file diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/nextflow.config b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/nextflow.config new file mode 100644 index 00000000..972dd7b0 --- /dev/null +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { + memory = 7.GB + } +} From 0f86e9eb9c6993726e1a184bca6a508cf455f3d3 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 31 Jan 2025 16:07:44 +0100 Subject: [PATCH 120/175] Add `--annotation_pyrodigal_stopcodon` parameter --- CHANGELOG.md | 1 + conf/modules.config | 1 + nextflow.config | 1 + nextflow_schema.json | 7 +++++++ 4 files changed, 10 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 293470cf..07ed99bc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,6 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) +- [#447](https://github.com/nf-core/funcscan/pull/447) Added `--annotation_pyrodigal_stopcodon` parameter to improve AMPlify screening. (by @jasmezz) ### `Dependencies` diff --git a/conf/modules.config b/conf/modules.config index 5684b042..a43a8c8d 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -201,6 +201,7 @@ process { params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta", params.annotation_pyrodigal_closed ? "-c" : "", params.annotation_pyrodigal_forcenonsd ? "-n" : "", + params.annotation_pyrodigal_nostopcodon ? '--no-stop-codon' : '', "-g ${params.annotation_pyrodigal_transtable}", ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index 12283ffd..ad1a868b 100644 --- a/nextflow.config +++ b/nextflow.config @@ -66,6 +66,7 @@ params { annotation_pyrodigal_closed = false annotation_pyrodigal_transtable = 11 annotation_pyrodigal_forcenonsd = false + annotation_pyrodigal_stopcodon = false annotation_bakta_db = null annotation_bakta_db_downloadtype = 'full' diff --git a/nextflow_schema.json b/nextflow_schema.json index 46323109..e5119921 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -518,6 +518,13 @@ "fa_icon": "fas fa-barcode", "description": "Forces Pyrodigal to scan for motifs.", "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" + }, + "annotation_pyrodigal_stopcodon": { + "type": "boolean", + "fa_icon": "fa fa-star-of-life", + "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators.", + "help_text": "Some downstream tools like AMPlify cannot process sequences containing non-sequence characters like the stop codon indicator `*`. Thus, this flag is deactivated by default. Activate this flag to revert the behaviour and have Pyrodigal append `*` as stop codon indicator to annotated sequences.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `--no-stop-codon`", + "default": false } }, "fa_icon": "fas fa-file-signature" From e76b0b43a74231264761611ee7a0238c822d2d0c Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 31 Jan 2025 17:49:13 +0100 Subject: [PATCH 121/175] Fix modules.config --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index a43a8c8d..e5f81e3c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -201,7 +201,7 @@ process { params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta", params.annotation_pyrodigal_closed ? "-c" : "", params.annotation_pyrodigal_forcenonsd ? "-n" : "", - params.annotation_pyrodigal_nostopcodon ? '--no-stop-codon' : '', + params.annotation_pyrodigal_stopcodon ? '--no-stop-codon' : '', "-g ${params.annotation_pyrodigal_transtable}", ].join(' ').trim() } From 804da18bd7dd2f0229f7da81516036aabb38d011 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 2 Feb 2025 15:24:03 +0100 Subject: [PATCH 122/175] fix code review -docs --- docs/output.md | 4 ++-- docs/usage.md | 22 +++++++++++++++++----- 2 files changed, 19 insertions(+), 7 deletions(-) diff --git a/docs/output.md b/docs/output.md index 06ce1068..8f5297de 100644 --- a/docs/output.md +++ b/docs/output.md @@ -232,7 +232,7 @@ Output Summaries: Output files - `interproscan/` - - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta or Prokke). These contain sequences with no special characters (for eg. '\*' or '-'). + - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta). These contain sequences with no special characters (for eg. '\*' or '-'). - `_interproscan_faa.tsv`: predicted proteins and domains using the InterPro database in TSV format
    @@ -490,7 +490,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `/*_mmseqs_matches.txt*`: alignment file generated by MMseqs2 for each sample :::info -In some cases, when the AMP workflow is turned on, only summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. +In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. In that case we recommend to lower the amp threshold and run more than one AMP prediction tool. ::: AMP summary table header descriptions using DRAMP as reference database diff --git a/docs/usage.md b/docs/usage.md index d8d5e0ad..380c09e1 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -135,7 +135,9 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline ### InterProScan -[InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only protein annotation tool that gives a snapshot of the protein families and domains for each coding region. By giving `--run_protein_annotation_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. You can skip database downloading by the pipeline on each run by manually downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and giving the resulting directory path to `--protein_annotation_interproscan_db`. +[InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only protein annotation tool that gives a snapshot of the protein families and domains for each coding region. +By giving `--run_protein_annotation_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. +You can skip database downloading by the pipeline on each run by manually downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and giving the resulting directory path to `--protein_annotation_interproscan_db`. ```bash --function_interproscan_db 'path/to/InterPro_directory/' @@ -273,8 +275,18 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu :::tip - If `--run_protein_annotation_interproscan` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. -- In some cases, when the AMP workflow is turned on, only the summary files per sample will be created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files and hence no taxonomic classifications will be merged (if the taxonomic classification subworkflow is turned on). This can occur when strictly setting parameters which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. - ::: + +- In some cases when the AMP and the taxonomic classification subworkflows are +turned on, it can happen that only summary files per sample are created in the +output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster. +tsv` files with no taxonomic classifications merged. This can occur if some AMP +parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP +hits found in any of the samples or in only one sample. Look out for `[nf-core/ +funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, +AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` +file. In that case we recommend to lower the amp threshold and run more than one +AMP prediction tool. +::: ### Abricate @@ -519,7 +531,7 @@ The contents of the database directory should include directories such as `commo ```console deepbgc_db/ ├── common - └── Pfam-hmm-models*.hmm.* +A diifferent version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/interproscan_db/`. The directory can be created following with: └── [0.1.0] ├── classifier | └── myClassifiers*.pkl @@ -531,7 +543,7 @@ deepbgc_db/ [InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation_interproscan` will download and unzip the (as of now) latest [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0. The database downloaded can be saved in the output directory `/databases/interproscan/*` if the `--save_db` is turned on. Note: the download can take upto 4 hours depending on teh bandwidth. -A diifferent version of the database can be supplied to teh pipeline ba passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/interproscan_db/`. The directory can be created following with: +A different version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/downloaded-untarred-interproscan_db-dir/`. The directory can be created following: ``` curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz -o interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz From f88fe9c266efdebd510fbe091cd50f5ba0c79e14 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 2 Feb 2025 15:45:08 +0100 Subject: [PATCH 123/175] fix prettier --- CHANGELOG.md | 18 +++++++++--------- docs/usage.md | 14 +++++++------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 86c93e36..2ae98c0b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,16 +28,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` ======= -| Tool | Previous version | New version | +| Tool | Previous version | New version | | ------------ | ---------------- | ----------- | -| AMPcombi | 0.2.2 | 2.0.1 | -| Bakta | 1.9.3 | 1.10.4 | -| InterProScan | - | 5.59_91.0 | -| Macrel | 1.2.0 | 1.4.0 | -| MMseqs2 | 15.6f452 | 17.b804f | -| MultiQC | 1.24.0 | 1.27 | -| Pyrodigal | 3.3.0 | 3.6.3 | -| seqkit | 2.8.1 | 2.9.0 | +| AMPcombi | 0.2.2 | 2.0.1 | +| Bakta | 1.9.3 | 1.10.4 | +| InterProScan | - | 5.59_91.0 | +| Macrel | 1.2.0 | 1.4.0 | +| MMseqs2 | 15.6f452 | 17.b804f | +| MultiQC | 1.24.0 | 1.27 | +| Pyrodigal | 3.3.0 | 3.6.3 | +| seqkit | 2.8.1 | 2.9.0 | ### `Deprecated` diff --git a/docs/usage.md b/docs/usage.md index db513893..89a95bb9 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -275,16 +275,16 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu - If `--run_protein_annotation_interproscan` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. - In some cases when the AMP and the taxonomic classification subworkflows are -turned on, it can happen that only summary files per sample are created in the -output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster. + turned on, it can happen that only summary files per sample are created in the + output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster. tsv` files with no taxonomic classifications merged. This can occur if some AMP -parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP -hits found in any of the samples or in only one sample. Look out for `[nf-core/ + parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP + hits found in any of the samples or in only one sample. Look out for `[nf-core/ funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` -file. In that case we recommend to lower the amp threshold and run more than one -AMP prediction tool. -::: + file. In that case we recommend to lower the amp threshold and run more than one + AMP prediction tool. + ::: ### Abricate From 5d1f4b74198d1d8db33fc14f63edae975aa04bdd Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 2 Feb 2025 18:33:04 +0100 Subject: [PATCH 124/175] Fix code review --- conf/modules.config | 4 +- docs/usage.md | 8 ++-- nextflow.config | 3 +- nextflow_schema.json | 13 +++++-- subworkflows/local/amp.nf | 2 +- subworkflows/local/protein_annotation.nf | 49 +++++++++++++----------- workflows/funcscan.nf | 2 +- 7 files changed, 47 insertions(+), 34 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 80ad3564..0a88cfc9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -109,7 +109,7 @@ process { publishDir = [ path: { "${params.outdir}/protein_annotation/interproscan/" }, mode: params.publish_dir_mode, - enabled: { params.run_protein_annotation_interproscan }, + enabled: { params.run_protein_annotation }, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -131,7 +131,7 @@ process { publishDir = [ path: { "${params.outdir}/protein_annotation/interproscan/" }, mode: params.publish_dir_mode, - enabled: params.run_protein_annotation_interproscan, + enabled: params.run_protein_annotation, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ diff --git a/docs/usage.md b/docs/usage.md index 89a95bb9..232846f3 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -134,7 +134,9 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline ### InterProScan [InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only protein annotation tool that gives a snapshot of the protein families and domains for each coding region. -By giving `--run_protein_annotation_interproscan`, the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. + +By giving `--run_protein_annotation` the `--protein_annotation_tool InterProScan` is activated by default and the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. + You can skip database downloading by the pipeline on each run by manually downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and giving the resulting directory path to `--protein_annotation_interproscan_db`. ```bash @@ -272,7 +274,7 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu :::tip -- If `--run_protein_annotation_interproscan` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. +- If `--run_protein_annotation` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. - In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the @@ -539,7 +541,7 @@ A diifferent version of the database can be supplied to the pipeline by passing ### InterProScan -[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation_interproscan` will download and unzip the (as of now) latest [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0. The database downloaded can be saved in the output directory `/databases/interproscan/*` if the `--save_db` is turned on. Note: the download can take upto 4 hours depending on teh bandwidth. +[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation` and `--protein_annotation_tool InterProScan` will download and unzip the (as of now) latest [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0. The database downloaded can be saved in the output directory `/databases/interproscan/*` if the `--save_db` is turned on. Note: the download can take upto 4 hours depending on teh bandwidth. A different version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/downloaded-untarred-interproscan_db-dir/`. The directory can be created following: diff --git a/nextflow.config b/nextflow.config index 7806ca77..14dbf9e1 100644 --- a/nextflow.config +++ b/nextflow.config @@ -104,7 +104,8 @@ params { annotation_prokka_retaincontigheaders = false // Protein_annotation options - run_protein_annotation_interproscan = false + run_protein_annotation = false + protein_annotation_tool = 'InterProScan' protein_annotation_interproscan_db = null protein_annotation_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz' protein_annotation_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' diff --git a/nextflow_schema.json b/nextflow_schema.json index bf6385f7..dba60bbc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -528,10 +528,17 @@ "description": "Functionally annotates all annotated coding regions.", "default": "", "properties": { - "run_protein_annotation_interproscan": { + "run_protein_annotation": { "type": "boolean", - "description": "Activates the functional annotation of annotated coding regions.", - "help_text": "Activates the annotation of annotated coding regions using [InterProScan](https://github.com/ebi-pf-team/interproscan). These annotate the locus tags to protein and domain levels according to the InterPro database. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html)." + "description": "Activates the functional annotation of annotated coding regions to provide more information about the codon regions classified.", + "help_text": "Activates the annotation of annotated coding regions. " + }, + "protein_annotation_tool": { + "type": "string", + "default": "InterProScan", + "help_text": "This flag specifies which tool for protein annotation should be activated. \nAt the moment only [InterProScan](https://github.com/ebi-pf-team/interproscan) is incorporated in the pipeline. This annotates the locus tags to protein and domain levels according to the InterPro databases. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html).", + "description": "Specifies the tool used for further protein annotation.", + "fa_icon": "fas fa-tools" }, "protein_annotation_interproscan_db_url": { "type": "string", diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 7bab1f57..03379505 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -126,7 +126,7 @@ workflow AMP { ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() - // AMPCOMBI2::PARSETABLES + // AMPCOMBI2::COMPLETE ch_summary_count = ch_ampcombi_summaries.map { it.size() }.sum() if ( ch_summary_count == 0 || ch_summary_count == 1 ) { diff --git a/subworkflows/local/protein_annotation.nf b/subworkflows/local/protein_annotation.nf index d8189343..b669fa0f 100644 --- a/subworkflows/local/protein_annotation.nf +++ b/subworkflows/local/protein_annotation.nf @@ -17,34 +17,37 @@ workflow PROTEIN_ANNOTATION { ch_faa_for_interproscan = faas - if ( params.protein_annotation_interproscan_db != null ) { - ch_interproscan_db = Channel - .fromPath( params.protein_annotation_interproscan_db ) - .first() - } else { - INTERPROSCAN_DATABASE ( params.protein_annotation_interproscan_db_url ) - ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) - ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) - } + if ( params.protein_annotation_tool == 'InterProScan') { + + if ( params.protein_annotation_interproscan_db != null ) { + ch_interproscan_db = Channel + .fromPath( params.protein_annotation_interproscan_db ) + .first() + } else { + INTERPROSCAN_DATABASE ( params.protein_annotation_interproscan_db_url ) + ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) + ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) + } - INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) - ch_versions = ch_versions.mix( INTERPROSCAN.out.versions ) - ch_interproscan_tsv = ch_interproscan_tsv.mix( INTERPROSCAN.out.tsv ) + INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) + ch_versions = ch_versions.mix( INTERPROSCAN.out.versions ) + ch_interproscan_tsv = ch_interproscan_tsv.mix( INTERPROSCAN.out.tsv ) - // Current INTERPROSCAN version 5.59_91.0 only includes 13 columns and not 15 which ampcombi expects, so we added them here - ch_interproscan_tsv_modified = INTERPROSCAN.out.tsv - .map { meta, tsv_path -> - def modified_tsv_path = "${workflow.workDir}/tmp/${meta.id}_interproscan.faa.tsv" + // Current INTERPROSCAN version 5.59_91.0 only includes 13 columns and not 15 which ampcombi expects, so we added them here + ch_interproscan_tsv_modified = INTERPROSCAN.out.tsv + .map { meta, tsv_path -> + def modified_tsv_path = "${workflow.workDir}/tmp/${meta.id}_interproscan.faa.tsv" - def modified_tsv_content = new File(tsv_path.toString()) - .readLines() - .collect { line -> (line.split('\t') + ['NA', 'NA']).join('\t') } + def modified_tsv_content = new File(tsv_path.toString()) + .readLines() + .collect { line -> (line.split('\t') + ['NA', 'NA']).join('\t') } - new File(modified_tsv_path).text = modified_tsv_content.join('\n') - [meta, file(modified_tsv_path)] - } + new File(modified_tsv_path).text = modified_tsv_content.join('\n') + [meta, file(modified_tsv_path)] + } - ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) + ch_versions = ch_versions.mix(INTERPROSCAN.out.versions) + } emit: versions = ch_versions diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 09b74703..54136cd3 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -179,7 +179,7 @@ workflow FUNCSCAN { /* PROTEIN ANNOTATION */ - if (params.run_protein_annotation_interproscan) { + if (params.run_protein_annotation) { def filtered_faas = ch_prepped_input.faas.filter { meta, file -> if (file != [] && file.isEmpty()) { log.warn("[nf-core/funcscan] Annotation of the following sample produced an empty FAA file. InterProScan classification of the CDS requiring this file will not be executed: ${meta.id}") From 3f3787fc3e645304909d52d4b66f1cf6be4be478 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 2 Feb 2025 19:51:34 +0100 Subject: [PATCH 125/175] fix createtsv output merging --- bin/merge_taxonomy.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index d202bcbf..3457d896 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -68,6 +68,8 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): """_summary_ Reformats the taxonomy files and joins them in a list to be passed on to the tools functions + Note: Every database from MMseqs outputs a different number of columns only the first 4 and last 2 columns are constant + and the most important. Args: mmseqs_taxonomy (tsv): mmseqs output file per sample @@ -75,9 +77,14 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): Returns: data frame: reformatted tables """ - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + col_numbers = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, nrows=1).shape[1] + selected_cols_numbers = [0, 1, 2, 3, col_numbers - 1] + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, + sep='\t', + header=None, + usecols= selected_cols_numbers, + names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'mmseqs_lineage_contig']) # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) mmseqs2_df['mmseqs_lineage_contig'].unique() # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** for i, row in mmseqs2_df.iterrows(): From a1373c1a311feb00c501d73c6c53e4dafa48e3b5 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 2 Feb 2025 20:59:18 +0100 Subject: [PATCH 126/175] update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 293470cf..4b828a8e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,6 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) +- [#448] (https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) ### `Dependencies` From 894ddebfd866bacbd2d559f46b670f7926918757 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 3 Feb 2025 12:37:54 +0100 Subject: [PATCH 127/175] Fix logic of "stopcodon" param --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index e5f81e3c..3f4d2932 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -201,7 +201,7 @@ process { params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta", params.annotation_pyrodigal_closed ? "-c" : "", params.annotation_pyrodigal_forcenonsd ? "-n" : "", - params.annotation_pyrodigal_stopcodon ? '--no-stop-codon' : '', + params.annotation_pyrodigal_stopcodon ? '' : '--no-stop-codon', "-g ${params.annotation_pyrodigal_transtable}", ].join(' ').trim() } From 6a7a79dabdf7ab454099c46433359ebaecd25bba Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Tue, 4 Feb 2025 09:34:48 +0100 Subject: [PATCH 128/175] Apply suggestions from code review --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4b828a8e..005fc005 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,7 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) -- [#448] (https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) +- [#448](https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) ### `Dependencies` From ad0c3ba1225f712d981f3efa4777e97dd595246f Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 4 Feb 2025 14:37:35 +0100 Subject: [PATCH 129/175] Update bin/merge_taxonomy.py Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- bin/merge_taxonomy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 3457d896..77a0efe0 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -68,7 +68,7 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): """_summary_ Reformats the taxonomy files and joins them in a list to be passed on to the tools functions - Note: Every database from MMseqs outputs a different number of columns only the first 4 and last 2 columns are constant + Note: Every database from MMseqs outputs a different number of columns. Only the first 4 and last 2 columns are constant and the most important. Args: From ac181caebea53bb5ce47398f038baced894c6f0c Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 4 Feb 2025 14:37:49 +0100 Subject: [PATCH 130/175] Update bin/merge_taxonomy.py Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- bin/merge_taxonomy.py | 1 - 1 file changed, 1 deletion(-) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 77a0efe0..ef54e1c2 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -84,7 +84,6 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): header=None, usecols= selected_cols_numbers, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'mmseqs_lineage_contig']) - # remove the lineage column mmseqs2_df['mmseqs_lineage_contig'].unique() # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** for i, row in mmseqs2_df.iterrows(): From dbe492f5056c9326cbcf09019d4a475a7475f3ec Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 4 Feb 2025 17:15:45 +0100 Subject: [PATCH 131/175] Fix failing snapshots --- tests/test.nf.test.snap | 2 +- tests/test_preannotated.nf.test.snap | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap index c09747ac..d312a612 100644 --- a/tests/test.nf.test.snap +++ b/tests/test.nf.test.snap @@ -47,7 +47,7 @@ "deeparg_tsv_ARG": { "content": [ "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", - "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", + "sample_2.align.daa.tsv:md5,d59287f357de198639bdca5dbaede173", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 107b6e1c..de54e2ba 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -3,7 +3,7 @@ "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", "sample_2.align.daa.tsv:md5,1092ecd3cd6931653168b46c7afeb9e3", - "sample_3.align.daa.tsv:md5,b79070fe26acd1a10ae3aaf06b0d5901", + "sample_3.align.daa.tsv:md5,a9ed2f0651d75b318fde07a76b06d7b8", true, true, true @@ -71,8 +71,8 @@ "sample_1.potential.ARG.normalized.tsv:md5,d6732b4b9765bfa47e27ba673e24b6a4", "sample_2.ARG.normalized.tsv:md5,1a19b894a7315aaae5f799e4539e6619", "sample_2.potential.ARG.normalized.tsv:md5,b241e22f9116d8f518ba8526d52ac4dc", - "sample_3.ARG.normalized.tsv:md5,d40d387176649ce80827420fef6a0169", - "sample_3.potential.ARG.normalized.tsv:md5,f331efd21ea143c180a15ae56a5210d3" + "sample_3.ARG.normalized.tsv:md5,d7577c0066a31e173f9cb545820650bf", + "sample_3.potential.ARG.normalized.tsv:md5,6d0889215f0ad7f601502ca67c0ca89e" ], "meta": { "nf-test": "0.9.0", From 19aff23ff7099496bca0a134e6868bc6d1235402 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 5 Feb 2025 12:10:19 +0100 Subject: [PATCH 132/175] Apply suggestions from code review; fix linting warning (rocrate) --- CHANGELOG.md | 2 +- conf/modules.config | 2 +- nextflow.config | 2 +- nextflow_schema.json | 2 +- ro-crate-metadata.json | 76 ++++++++++++++++++++++++++++++++++-------- 5 files changed, 66 insertions(+), 18 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e9e401c7..abafaa47 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -24,7 +24,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) - [#448](https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) -- [#447](https://github.com/nf-core/funcscan/pull/447) Added `--annotation_pyrodigal_stopcodon` parameter to improve AMPlify screening. (by @jasmezz) +- [#447](https://github.com/nf-core/funcscan/pull/447) Added `--annotation_pyrodigal_usespecialstopcharacter` parameter to improve AMPlify screening. (by @jasmezz) ### `Dependencies` diff --git a/conf/modules.config b/conf/modules.config index 3f4d2932..a348da3c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -201,7 +201,7 @@ process { params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta", params.annotation_pyrodigal_closed ? "-c" : "", params.annotation_pyrodigal_forcenonsd ? "-n" : "", - params.annotation_pyrodigal_stopcodon ? '' : '--no-stop-codon', + params.annotation_pyrodigal_usespecialstopcharacter ? '' : '--no-stop-codon', "-g ${params.annotation_pyrodigal_transtable}", ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index ad1a868b..ae6b0038 100644 --- a/nextflow.config +++ b/nextflow.config @@ -66,7 +66,7 @@ params { annotation_pyrodigal_closed = false annotation_pyrodigal_transtable = 11 annotation_pyrodigal_forcenonsd = false - annotation_pyrodigal_stopcodon = false + annotation_pyrodigal_usespecialstopcharacter = false annotation_bakta_db = null annotation_bakta_db_downloadtype = 'full' diff --git a/nextflow_schema.json b/nextflow_schema.json index e5119921..fa55606a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -519,7 +519,7 @@ "description": "Forces Pyrodigal to scan for motifs.", "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" }, - "annotation_pyrodigal_stopcodon": { + "annotation_pyrodigal_usespecialstopcharacter": { "type": "boolean", "fa_icon": "fa fa-star-of-life", "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators.", diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index 7f40a7cd..63577086 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -22,8 +22,8 @@ "@id": "./", "@type": "Dataset", "creativeWorkStatus": "InProgress", - "datePublished": "2025-01-27T14:45:55+00:00", - "description": "

    \n \n \n \"nf-core/funcscan\"\n \n

    \n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", + "datePublished": "2025-02-05T10:21:25+00:00", + "description": "

    \n \n \n \"nf-core/funcscan\"\n \n

    \n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.7643099-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.7643099)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics best-practice analysis pipeline for the screening of nucleotide sequences such as assembled contigs for functional genes. It currently features mining for antimicrobial peptides, antibiotic resistance genes and biosynthetic gene clusters.\n\nThe pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community!\n\nOn release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/funcscan/results).\n\nThe nf-core/funcscan AWS full test dataset are contigs generated by the MGnify service from the ENA. We used contigs generated from assemblies of chicken cecum shotgun metagenomes (study accession: MGYS00005631).\n\n## Pipeline summary\n\n1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/)\n2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2)\n3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta)\n4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify)\n5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms.\n6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/)\n7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs\n8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/)\n\n![funcscan metro workflow](docs/images/funcscan_metro_workflow.png)\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\nFirst, prepare a samplesheet with your input data that looks as follows:\n\n`samplesheet.csv`:\n\n```csv\nsample,fasta\nCONTROL_REP1,AEG588A1_001.fasta\nCONTROL_REP2,AEG588A1_002.fasta\nCONTROL_REP3,AEG588A1_003.fasta\n```\n\nEach row represents a (multi-)fasta file of assembled contig sequences.\n\nNow, you can run the pipeline using:\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \\\n --run_amp_screening \\\n --run_arg_screening \\\n --run_bgc_screening\n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\nAdam Talbot, Alexandru Mizeranschi, Hugo Tavares, J\u00falia Mir Pedrol, Martin Klapper, Mehrdad Jaberi, Robert Syme, Rosa Herbst, Vedanth Ramji, @Microbion.\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\nIf you use nf-core/funcscan for your analysis, please cite it using the following doi: [10.5281/zenodo.7643099](https://doi.org/10.5281/zenodo.7643099)\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { "@id": "main.nf" @@ -31,6 +31,9 @@ { "@id": "assets/" }, + { + "@id": "bin/" + }, { "@id": "conf/" }, @@ -43,6 +46,9 @@ { "@id": "modules/" }, + { + "@id": "modules/local/" + }, { "@id": "modules/nf-core/" }, @@ -99,7 +105,7 @@ }, "mentions": [ { - "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793" + "@id": "#1f9be113-27d3-4dcb-b12a-d0c1a16703bf" } ], "name": "nf-core/funcscan" @@ -121,14 +127,24 @@ }, { "@id": "main.nf", - "@type": ["File", "SoftwareSourceCode", "ComputationalWorkflow"], + "@type": [ + "File", + "SoftwareSourceCode", + "ComputationalWorkflow" + ], "creator": [ { "@id": "#jfy133@gmail.com" + }, + { + "@id": "#jfy133@gmail.com" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709" } ], "dateCreated": "", - "dateModified": "2025-01-27T14:45:55Z", + "dateModified": "2025-02-05T11:21:25Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -149,17 +165,33 @@ "screening", "secondary-metabolites" ], - "license": ["MIT"], - "name": ["nf-core/funcscan"], + "license": [ + "MIT" + ], + "maintainer": [ + { + "@id": "#jfy133@gmail.com" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709" + } + ], + "name": [ + "nf-core/funcscan" + ], "programmingLanguage": { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow" }, "sdPublisher": { "@id": "https://nf-co.re/" }, - "url": ["https://github.com/nf-core/funcscan", "https://nf-co.re/funcscan/dev/"], - "version": ["2.1.0dev"] - + "url": [ + "https://github.com/nf-core/funcscan", + "https://nf-co.re/funcscan/dev/" + ], + "version": [ + "2.1.0dev" + ] }, { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow", @@ -174,11 +206,11 @@ "version": "!>=24.04.2" }, { - "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793", + "@id": "#1f9be113-27d3-4dcb-b12a-d0c1a16703bf", "@type": "TestSuite", "instance": [ { - "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb" + "@id": "#e917d36b-75a7-45b5-86d1-e9157f00ac3b" } ], "mainEntity": { @@ -187,7 +219,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb", + "@id": "#e917d36b-75a7-45b5-86d1-e9157f00ac3b", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", @@ -209,6 +241,11 @@ "@type": "Dataset", "description": "Additional files" }, + { + "@id": "bin/", + "@type": "Dataset", + "description": "Scripts that must be callable from a pipeline process" + }, { "@id": "conf/", "@type": "Dataset", @@ -229,6 +266,11 @@ "@type": "Dataset", "description": "Modules used by the pipeline" }, + { + "@id": "modules/local/", + "@type": "Dataset", + "description": "Pipeline-specific modules" + }, { "@id": "modules/nf-core/", "@type": "Dataset", @@ -320,6 +362,12 @@ "@type": "Person", "email": "jfy133@gmail.com", "name": "James Fellows Yates" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709", + "@type": "Person", + "email": "73216762+jasmezz@users.noreply.github.com", + "name": "Jasmin Frangenberg" } ] -} +} \ No newline at end of file From a7e681d68bae1793640bb5d35c302b3606a37dbf Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 6 Feb 2025 07:51:24 +0100 Subject: [PATCH 133/175] Add Review issues in --- CHANGELOG.md | 19 ++++---- CITATIONS.md | 4 +- docs/output.md | 6 +-- docs/usage.md | 58 ++++++++++++++---------- modules/local/interproscan_download.nf | 4 +- nextflow.config | 2 +- nextflow_schema.json | 25 ++++++---- subworkflows/local/amp.nf | 12 ++--- subworkflows/local/protein_annotation.nf | 4 +- workflows/funcscan.nf | 6 +-- 10 files changed, 77 insertions(+), 63 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2ae98c0b..e6fb34d1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -27,17 +27,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` -======= -| Tool | Previous version | New version | +| Tool | Previous Version | New Version | | ------------ | ---------------- | ----------- | -| AMPcombi | 0.2.2 | 2.0.1 | -| Bakta | 1.9.3 | 1.10.4 | -| InterProScan | - | 5.59_91.0 | -| Macrel | 1.2.0 | 1.4.0 | -| MMseqs2 | 15.6f452 | 17.b804f | -| MultiQC | 1.24.0 | 1.27 | -| Pyrodigal | 3.3.0 | 3.6.3 | -| seqkit | 2.8.1 | 2.9.0 | +| AMPcombi | 0.2.2 | 2.0.1 | +| Bakta | 1.9.3 | 1.10.4 | +| InterProScan | - | 5.59_91.0 | +| Macrel | 1.2.0 | 1.4.0 | +| MMseqs2 | 15.6f452 | 17.b804f | +| MultiQC | 1.24.0 | 1.27 | +| Pyrodigal | 3.3.0 | 3.6.3 | +| seqkit | 2.8.1 | 2.9.0 | ### `Deprecated` diff --git a/CITATIONS.md b/CITATIONS.md index 91cab07c..37e595d2 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -72,11 +72,11 @@ - [InterPro](https://doi.org/10.1093/nar/gkaa977) - > Blum, M., Chang, H-Y., Chuguransky, S., Grego, T., Kandasaamy, S., Mitchell, A., Nuka, G., Paysan-Lafosse, T., Qureshi, M., Raj, S., Richardson, L., Salazar, G.A., Williams, L., Bork, P., Bridge, A., Gough, J., Haft, D.H., Letunic, I., Marchler-Bauer, A., Mi, H., Natale, D.A., Necci, M., Orengo, C.A., Pandurangan, A.P., Rivoire, C., Sigrist, C.A., Sillitoe, I., Thanki, N., Thomas, P.D., Tosatto, S.C.E, Wu, C.H., Bateman, A., Finn, R.D. (2021) The InterPro protein families and domains database: 20 years on, Nucleic Acids Research, 49(D1), D344–D354.[DOI: 10.1093/nar/gkaa977](https://doi.org/10.1093/nar/gkaa977). + > Blum, M., Chang, H-Y., Chuguransky, S., Grego, T., Kandasaamy, S., Mitchell, A., Nuka, G., Paysan-Lafosse, T., Qureshi, M., Raj, S., Richardson, L., Salazar, G. A., Williams, L., Bork, P., Bridge, A., Gough, J., Haft, D. H., Letunic, I., Marchler-Bauer, A., Mi, H., Natale, D. A., Necci, M., Orengo, C. A., Pandurangan, A. P., Rivoire, C., Sigrist, C. A., Sillitoe, I., Thanki, N., Thomas, P. D., Tosatto, S. C. E, Wu, C. H., Bateman, A., Finn, R. D. (2021) The InterPro protein families and domains database: 20 years on. Nucleic Acids Research, 49(D1), D344–D354. [DOI: 10.1093/nar/gkaa977](https://doi.org/10.1093/nar/gkaa977) - [InterProScan](https://doi.org/10.1093/bioinformatics/btu031) - > Jones, P., Binns, D., Chang, H-Y., Fraser, M., Li, W., McAnulla, C., McWilliam, H., Maslen, J., Mitchell, A., Nuka, G., Pesseat, S., Quinn, A.F., Sangrador-Vegas, A., Scheremetjew, M., Yong, S-Y., Lopez, R., Hunter, S. (2014)InterProScan 5: genome-scale protein function classification, Bioinformatics, 30(9), 1236–1240. [DOI: 10.1093/bioinformatics/btu031](https://doi.org/10.1093/bioinformatics/btu031) + > Jones, P., Binns, D., Chang, H-Y., Fraser, M., Li, W., McAnulla, C., McWilliam, H., Maslen, J., Mitchell, A., Nuka, G., Pesseat, S., Quinn, A. F., Sangrador-Vegas, A., Scheremetjew, M., Yong, S-Y., Lopez, R., Hunter, S. (2014) InterProScan 5: genome-scale protein function classification. Bioinformatics, 30(9), 1236–1240. [DOI: 10.1093/bioinformatics/btu031](https://doi.org/10.1093/bioinformatics/btu031) - [Macrel](https://doi.org/10.7717/peerj.10555) diff --git a/docs/output.md b/docs/output.md index f5c57d9d..c4cb9f05 100644 --- a/docs/output.md +++ b/docs/output.md @@ -232,12 +232,12 @@ Output Summaries: Output files - `interproscan/` - - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta). These contain sequences with no special characters (for eg. '\*' or '-'). + - `_cleaned.faa`: clean version of the fasta files (in amino acid format) generated by one of the annotation tools (i.e. Pyrodigal, Prokka, Bakta). These contain sequences with no special characters (for eg. `*` or `-`). - `_interproscan_faa.tsv`: predicted proteins and domains using the InterPro database in TSV format
    -[InterProScan](https://academic.oup.com/bioinformatics/article/30/9/1236/237988?login=true) is designed to predict the protein function and and provide possible domain and motif information for the coding regions. It utilizes the InterPro database that consists of multiple sister databases such as PANTHER, ProSite, Pfam, etc. More details can be found in the [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html). +[InterProScan](https://github.com/ebi-pf-team/interproscan) is designed to predict protein functions and provide possible domain and motif information of the coding regions. It utilizes the InterPro database that consists of multiple sister databases such as PANTHER, ProSite, Pfam, etc. More details can be found in the [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html). ### AMP detection tools @@ -490,7 +490,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `/*_mmseqs_matches.txt*`: alignment file generated by MMseqs2 for each sample :::info -In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` file. In that case we recommend to lower the amp threshold and run more than one AMP prediction tool. +In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **no** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP prediction parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for the warning `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.` in the stdout or `.nextflow.log` file. In that case we recommend to lower the AMP prediction thresholds and run more than one AMP prediction tool. ::: AMP summary table header descriptions using DRAMP as reference database diff --git a/docs/usage.md b/docs/usage.md index 232846f3..8bf8575b 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -135,16 +135,12 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline [InterProScan](https://github.com/ebi-pf-team/interproscan) is currently the only protein annotation tool that gives a snapshot of the protein families and domains for each coding region. -By giving `--run_protein_annotation` the `--protein_annotation_tool InterProScan` is activated by default and the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0 is by default downloaded and prepared and the input sequences will be screened against the database. +The protein annotation workflow is activated with the flag `--run_protein_annotation`. InterProScan is used as the only protein annotation tool at the moment and the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0) version 5.72-103.0 is downloaded and prepared to screen the input sequences against it. -You can skip database downloading by the pipeline on each run by manually downloading and extracting the files from any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) and giving the resulting directory path to `--protein_annotation_interproscan_db`. - -```bash ---function_interproscan_db 'path/to/InterPro_directory/' -``` +Since the database download is huge (5.5GB) and might take quite some time, you can skip the automatic database download on each run by manually downloading and extracting the files of any [InterPro version](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/) beforehand and providing the resulting directory path to `--protein_annotation_interproscan_db `. :::info -By default the databases used to assign the nearest protein domain is set as `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. An addition of other application to the list, does not guarantee that the results will be integrated correctly within `AMPcombi`. +By default, the databases used by InterProScan is set as `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. An addition of other application to the list does not guarantee that the results will be integrated correctly within `AMPcombi`. ::: ### antiSMASH @@ -274,21 +270,11 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu :::tip -- If `--run_protein_annotation` is given, protein and domain classifications of the coding regions are generated and the output is then integrated into the `AMPcombi parsetables` resulting table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. +- If `--run_protein_annotation` is activated, protein and domain classifications of the coding regions are generated and then used by the `ampcombi2/parsetables` module to create a table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. -- In some cases when the AMP and the taxonomic classification subworkflows are - turned on, it can happen that only summary files per sample are created in the - output folder with **NO** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster. -tsv` files with no taxonomic classifications merged. This can occur if some AMP - parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP - hits found in any of the samples or in only one sample. Look out for `[nf-core/ -funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, -AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.`in the stdout or `.nextflow.log` - file. In that case we recommend to lower the amp threshold and run more than one - AMP prediction tool. - ::: +In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **no** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP prediction parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for the warning `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.` in the stdout or `.nextflow.log` file. In that case we recommend to lower the AMP prediction thresholds and run more than one AMP prediction tool. -### Abricate +### ABRicate The default ABRicate installation comes with a series of 'default' databases: @@ -531,7 +517,6 @@ The contents of the database directory should include directories such as `commo ```console deepbgc_db/ ├── common -A diifferent version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/interproscan_db/`. The directory can be created following with: └── [0.1.0] ├── classifier | └── myClassifiers*.pkl @@ -541,9 +526,9 @@ A diifferent version of the database can be supplied to the pipeline by passing ### InterProScan -[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation` and `--protein_annotation_tool InterProScan` will download and unzip the (as of now) latest [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/) v5.67-99.0. The database downloaded can be saved in the output directory `/databases/interproscan/*` if the `--save_db` is turned on. Note: the download can take upto 4 hours depending on teh bandwidth. +[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation` will download and unzip the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/) version 5.72-103.0. The database can be saved in the output directory `/databases/interproscan/` if the `--save_db` is turned on. Note: the huge database download (5.5GB) can take up to 4 hours depending on the bandwidth. -A different version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db path/to/downloaded-untarred-interproscan_db-dir/`. The directory can be created following: +A local version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db `. The directory can be created by running (e.g. for database version 5.67-99.0): ``` curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz -o interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz @@ -551,6 +536,33 @@ tar -xzf interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz -C interproscan_db ``` +The contents of the database directory should include the directory `data` in the top level with a couple of subdirectories: + +``` +interproscan_db/ + └── data/ + ├── antifam + ├── cdd + ├── funfam + ├── gene3d + ├── hamap + ├── ncbifam + ├── panther + | └── [18.0] + ├── pfam + | └── [36.0] + ├── phobius + ├── pirsf + ├── pirsr + ├── prints + ├── prosite + | └── [2023_05] + ├── sfld + ├── smart + ├── superfamily + └── tmhmm +``` + ## Updating the pipeline When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: diff --git a/modules/local/interproscan_download.nf b/modules/local/interproscan_download.nf index 1921305a..4df3edf3 100644 --- a/modules/local/interproscan_download.nf +++ b/modules/local/interproscan_download.nf @@ -11,8 +11,8 @@ process INTERPROSCAN_DATABASE { val database_url output: - path("interproscan_db/*") , emit: db - path "versions.yml" , emit: versions + path("interproscan_db/*"), emit: db + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when diff --git a/nextflow.config b/nextflow.config index 14dbf9e1..9fc5cc1f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -103,7 +103,7 @@ params { annotation_prokka_addgenes = false annotation_prokka_retaincontigheaders = false - // Protein_annotation options + // Protein annotation options run_protein_annotation = false protein_annotation_tool = 'InterProScan' protein_annotation_interproscan_db = null diff --git a/nextflow_schema.json b/nextflow_schema.json index dba60bbc..517a1ba0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -536,7 +536,7 @@ "protein_annotation_tool": { "type": "string", "default": "InterProScan", - "help_text": "This flag specifies which tool for protein annotation should be activated. \nAt the moment only [InterProScan](https://github.com/ebi-pf-team/interproscan) is incorporated in the pipeline. This annotates the locus tags to protein and domain levels according to the InterPro databases. \n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html).", + "help_text": "This flag specifies which tool for protein annotation should be activated.\nAt the moment only [InterProScan](https://github.com/ebi-pf-team/interproscan) is incorporated in the pipeline. This annotates the locus tags to protein and domain levels according to the InterPro databases.\n\nMore details can be found in the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/index.html).", "description": "Specifies the tool used for further protein annotation.", "fa_icon": "fas fa-tools" }, @@ -544,28 +544,32 @@ "type": "string", "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz", "help_text": "This allows the user to change the InterProScan database version that for coding region functional annotation that the pipeline will download for you automatically if you don't supply a pre-supplied database to `--protein_annotation_interproscan_db`. Changing this URL allows for the use of the latest database release. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", - "description": "Change the database version used for annotation." + "description": "Change the database version used for annotation.", + "fa_icon": "fas fa-database" }, "protein_annotation_interproscan_db": { "type": "string", - "help_text": "Use this to supply the path to a pre-downloaded InterProScan database. This can be any unzipped InterProScan version. By default the database version '5.67-99.0' is downloaded. \n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", - "description": "Path to pre-downloaded database." + "description": "Path to pre-downloaded InterProScan database.", + "fa_icon": "fas fa-database" }, "protein_annotation_interproscan_applications": { "type": "string", "default": "PANTHER,ProSiteProfiles,ProSitePatterns,Pfam", - "help_text": "A comma separated string specifying the database(s) to be used to annotate the coding regions annotated during the 'ANNOTATION' workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`. \n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships. \n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them. \n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs). \n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary. \n\nNOTE: Currently, no integration of the results are implemented for the BGC and the ARG final summary tables. \n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`", - "description": "Assigns the database /s to be used to annotate the coding regions." + "help_text": "A comma-separated string specifying the database(s) to be used to annotate the coding regions annotated during the contig annotation workflow of the pipeline. By default these include `PANTHER,ProSiteProfiles,ProSitePatterns,Pfam`.\n- PANTHER (Protein ANalysis THrough Evolutionary Relationships): genes classified by their functions, using published scientific experimental evidence and evolutionary relationships.\n- PROSITE: protein domains, families, functional sites and specific patterns and profiles to identify them.\n- PFAM: protein families, represented by multiple sequence alignments and hidden Markov models (HMMs).\n\nThese databases were chosen based on the AMP workflow and therefore, with only these databases, do we guarantee the integration of the results to the AMPcombi final summary.\n\nNOTE: Currently, no integration of the results are implemented for the BGC and the ARG final summary tables.\n\nFor more information about all possible databases see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--applications`", + "description": "Assigns the database(s) to be used to annotate the coding regions.", + "fa_icon": "fas fa-database" }, "protein_annotation_interproscan_enableprecalc": { "type": "boolean", - "help_text": "This increases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned OFF.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", - "description": "Pre-calculates residue mutual matches." + "help_text": "This increases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned off.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", + "description": "Pre-calculates residue mutual matches.", + "fa_icon": "fas fa-clock-rotate-left" }, "protein_annotation_interproscan_enableresidueannot": { "type": "boolean", "help_text": "Activating this flag will remove the residue annotation from the final XML and JSON output files, which we do not supply as output files from InerProScan. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", - "description": "Enable residue annotation in XML and JSON files." + "description": "Enable residue annotation in XML and JSON files.", + "fa_icon": "fas fa-eraser" }, "protein_annotation_interproscan_disableresidueannottsv": { "type": "boolean", @@ -573,7 +577,8 @@ "description": "Removes annotations from TSV file." } }, - "help_text": "This subworkflow adds additional protein annotations to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow. " + "help_text": "This subworkflow adds additional protein annotations to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow.", + "fa_icon": "fas fa-file-signature" }, "database_downloading_options": { "title": "Database downloading options", diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 03379505..0b97a7d9 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -116,12 +116,12 @@ workflow AMP { // AMPCOMBI2::PARSETABLES if ( params.amp_ampcombi_db != null ) { AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, params.amp_ampcombi_db, ch_input_for_ampcombi.interpro ) - } else { - AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db_id ) - ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) - ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, ch_ampcombi_input_db, ch_input_for_ampcombi.interpro ) - } + } else { + AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db_id ) + ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) + ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db_id, ch_ampcombi_input_db, ch_input_for_ampcombi.interpro ) + } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() diff --git a/subworkflows/local/protein_annotation.nf b/subworkflows/local/protein_annotation.nf index b669fa0f..51930702 100644 --- a/subworkflows/local/protein_annotation.nf +++ b/subworkflows/local/protein_annotation.nf @@ -25,12 +25,12 @@ workflow PROTEIN_ANNOTATION { .first() } else { INTERPROSCAN_DATABASE ( params.protein_annotation_interproscan_db_url ) - ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) + ch_versions = ch_versions.mix( INTERPROSCAN_DATABASE.out.versions ) ch_interproscan_db = ( INTERPROSCAN_DATABASE.out.db ) } INTERPROSCAN( ch_faa_for_interproscan, ch_interproscan_db ) - ch_versions = ch_versions.mix( INTERPROSCAN.out.versions ) + ch_versions = ch_versions.mix( INTERPROSCAN.out.versions ) ch_interproscan_tsv = ch_interproscan_tsv.mix( INTERPROSCAN.out.tsv ) // Current INTERPROSCAN version 5.59_91.0 only includes 13 columns and not 15 which ampcombi expects, so we added them here diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 54136cd3..b8f9cc4b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -191,14 +191,12 @@ workflow FUNCSCAN { ch_versions = ch_versions.mix(SEQKIT_SEQ_FILTER.out.versions) ch_input_for_protein_annotation = SEQKIT_SEQ_FILTER.out.fastx - PROTEIN_ANNOTATION ( - ch_input_for_protein_annotation - ) + PROTEIN_ANNOTATION ( ch_input_for_protein_annotation ) ch_versions = ch_versions.mix(PROTEIN_ANNOTATION.out.versions) ch_interproscan_tsv = PROTEIN_ANNOTATION.out.tsv.map { meta, file -> if (file == [] || file.isEmpty()) { - log.warn("[nf-core/funcscan] Protein annotation with INTERPROSCAN produced an empty TSV file. No protein annotation will be added for ${meta.id}.") + log.warn("[nf-core/funcscan] Protein annotation with InterProScan produced an empty TSV file. No protein annotation will be added for sample ${meta.id}.") [meta, []] } else { [meta, file] From 5b2a679046bf788027b4d4356f4c47d49009a0f2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 6 Feb 2025 16:26:33 +0100 Subject: [PATCH 134/175] Update description of new param --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index fa55606a..8fc059f9 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -522,7 +522,7 @@ "annotation_pyrodigal_usespecialstopcharacter": { "type": "boolean", "fa_icon": "fa fa-star-of-life", - "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators.", + "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators. Do not use when running AMP workflow.", "help_text": "Some downstream tools like AMPlify cannot process sequences containing non-sequence characters like the stop codon indicator `*`. Thus, this flag is deactivated by default. Activate this flag to revert the behaviour and have Pyrodigal append `*` as stop codon indicator to annotated sequences.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `--no-stop-codon`", "default": false } From f14990f4735ec8ec2659a62a48180f8aff5aa682 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 10 Feb 2025 11:29:01 +0100 Subject: [PATCH 135/175] add review suggestions --- conf/modules.config | 2 +- docs/usage.md | 4 ++-- nextflow.config | 2 +- nextflow_schema.json | 4 ++-- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 0a88cfc9..aa31823b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -138,7 +138,7 @@ process { "--applications ${params.protein_annotation_interproscan_applications}", params.protein_annotation_interproscan_enableprecalc ? '' : '--disable-precalc', params.protein_annotation_interproscan_enableresidueannot ? '' : '--disable-residue-annot', - params.protein_annotation_interproscan_disableresidueannottsv ? '--enable-tsv-residue-annot' : '', + params.protein_annotation_interproscan_disableresidueannottsv ? '' : '--enable-tsv-residue-annot', "--formats tsv" ].join(' ').trim() } diff --git a/docs/usage.md b/docs/usage.md index 8bf8575b..a5e0b655 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -531,8 +531,8 @@ deepbgc_db/ A local version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db `. The directory can be created by running (e.g. for database version 5.67-99.0): ``` -curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz -o interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz -tar -xzf interproscan_db/interproscan-5.67-99.0-64-bit.tar.gz -C interproscan_db/ +curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz -o interproscan_db/interproscan-5.72-103.0-64-bit.tar.gz +tar -xzf interproscan_db/interproscan-5.72-103.0-64-bit.tar.gz -C interproscan_db/ ``` diff --git a/nextflow.config b/nextflow.config index 9fc5cc1f..c458e87f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -107,7 +107,7 @@ params { run_protein_annotation = false protein_annotation_tool = 'InterProScan' protein_annotation_interproscan_db = null - protein_annotation_interproscan_db_url = 'http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz' + protein_annotation_interproscan_db_url = 'https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz' protein_annotation_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' protein_annotation_interproscan_enableprecalc = false protein_annotation_interproscan_enableresidueannot = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 517a1ba0..534f8c27 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -542,8 +542,8 @@ }, "protein_annotation_interproscan_db_url": { "type": "string", - "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz", - "help_text": "This allows the user to change the InterProScan database version that for coding region functional annotation that the pipeline will download for you automatically if you don't supply a pre-supplied database to `--protein_annotation_interproscan_db`. Changing this URL allows for the use of the latest database release. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.67-99.0/interproscan-5.67-99.0-64-bit.tar.gz`. ", + "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz", + "help_text": "This allows the user to change the InterProScan database version that the pipeline will download for you automatically. To instead use a pre-downloaded database, please supply its path to `--protein_annotation_interproscan_db`. Changing this URL allows for the use of the latest database release. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz`. ", "description": "Change the database version used for annotation.", "fa_icon": "fas fa-database" }, From bdf0a98671428ffcc7c2f2cdc5a3c8205850bc87 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 10 Feb 2025 11:40:01 +0100 Subject: [PATCH 136/175] fix linting --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 534f8c27..491385a3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -542,7 +542,7 @@ }, "protein_annotation_interproscan_db_url": { "type": "string", - "default": "http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz", + "default": "https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz", "help_text": "This allows the user to change the InterProScan database version that the pipeline will download for you automatically. To instead use a pre-downloaded database, please supply its path to `--protein_annotation_interproscan_db`. Changing this URL allows for the use of the latest database release. By default this is set to `http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz`. ", "description": "Change the database version used for annotation.", "fa_icon": "fas fa-database" From b10dd7de878707b88538c97514839434ca65c72a Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 10 Feb 2025 11:42:08 +0100 Subject: [PATCH 137/175] Merge branch 'add_interproscan_to_amp' of https://github.com/nf-core/funcscan into add_interproscan_to_amp --- CHANGELOG.md | 2 + bin/merge_taxonomy.py | 12 +- conf/modules.config | 1 + nextflow.config | 1 + nextflow_schema.json | 7 + ro-crate-metadata.json | 76 +++++- subworkflows/local/annotation.nf | 119 +++++---- subworkflows/local/arg.nf | 252 +++++++++--------- subworkflows/local/bgc.nf | 178 +++++++------ subworkflows/local/taxa_class.nf | 45 ++-- .../utils_nfcore_funcscan_pipeline/main.nf | 24 +- tests/test.nf.test.snap | 2 +- tests/test_preannotated.nf.test.snap | 6 +- workflows/funcscan.nf | 10 +- 14 files changed, 403 insertions(+), 332 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e6fb34d1..e9721f26 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -24,6 +24,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#435](https://github.com/nf-core/funcscan/pull/435) Fixed dependency errors within taxonomy merging scripts, updated the code and output for all three workflows. Bumped to version 0.1.1. (by @darcy220606) - [#437](https://github.com/nf-core/funcscan/pull/437) Fixed file name error when supplying already preprocessed CARD database for ARG workflow. (by @jasmezz) - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) +- [#448](https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) +- [#447](https://github.com/nf-core/funcscan/pull/447) Added `--annotation_pyrodigal_usespecialstopcharacter` parameter to improve AMPlify screening. (by @jasmezz) ### `Dependencies` diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index d202bcbf..ef54e1c2 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -68,6 +68,8 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): """_summary_ Reformats the taxonomy files and joins them in a list to be passed on to the tools functions + Note: Every database from MMseqs outputs a different number of columns. Only the first 4 and last 2 columns are constant + and the most important. Args: mmseqs_taxonomy (tsv): mmseqs output file per sample @@ -75,9 +77,13 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): Returns: data frame: reformatted tables """ - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) + col_numbers = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, nrows=1).shape[1] + selected_cols_numbers = [0, 1, 2, 3, col_numbers - 1] + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, + sep='\t', + header=None, + usecols= selected_cols_numbers, + names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'mmseqs_lineage_contig']) mmseqs2_df['mmseqs_lineage_contig'].unique() # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** for i, row in mmseqs2_df.iterrows(): diff --git a/conf/modules.config b/conf/modules.config index aa31823b..db94087f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -240,6 +240,7 @@ process { params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta", params.annotation_pyrodigal_closed ? "-c" : "", params.annotation_pyrodigal_forcenonsd ? "-n" : "", + params.annotation_pyrodigal_usespecialstopcharacter ? '' : '--no-stop-codon', "-g ${params.annotation_pyrodigal_transtable}", ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index c458e87f..d7e12a50 100644 --- a/nextflow.config +++ b/nextflow.config @@ -66,6 +66,7 @@ params { annotation_pyrodigal_closed = false annotation_pyrodigal_transtable = 11 annotation_pyrodigal_forcenonsd = false + annotation_pyrodigal_usespecialstopcharacter = false annotation_bakta_db = null annotation_bakta_db_downloadtype = 'full' diff --git a/nextflow_schema.json b/nextflow_schema.json index 491385a3..647d5cde 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -518,6 +518,13 @@ "fa_icon": "fas fa-barcode", "description": "Forces Pyrodigal to scan for motifs.", "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" + }, + "annotation_pyrodigal_usespecialstopcharacter": { + "type": "boolean", + "fa_icon": "fa fa-star-of-life", + "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators. Do not use when running AMP workflow.", + "help_text": "Some downstream tools like AMPlify cannot process sequences containing non-sequence characters like the stop codon indicator `*`. Thus, this flag is deactivated by default. Activate this flag to revert the behaviour and have Pyrodigal append `*` as stop codon indicator to annotated sequences.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `--no-stop-codon`", + "default": false } }, "fa_icon": "fas fa-file-signature" diff --git a/ro-crate-metadata.json b/ro-crate-metadata.json index 7f40a7cd..63577086 100644 --- a/ro-crate-metadata.json +++ b/ro-crate-metadata.json @@ -22,8 +22,8 @@ "@id": "./", "@type": "Dataset", "creativeWorkStatus": "InProgress", - "datePublished": "2025-01-27T14:45:55+00:00", - "description": "

    \n \n \n \"nf-core/funcscan\"\n \n

    \n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics pipeline that ...\n\n\n\n\n2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/))\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\n\n\nNow, you can run the pipeline using:\n\n\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\n\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\n\n\n\n\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", + "datePublished": "2025-02-05T10:21:25+00:00", + "description": "

    \n \n \n \"nf-core/funcscan\"\n \n

    \n\n[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml)\n[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.7643099-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.7643099)\n[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)\n\n[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A524.04.2-23aa62.svg)](https://www.nextflow.io/)\n[![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/)\n[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)\n[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)\n[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan)\n\n[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core)\n\n## Introduction\n\n**nf-core/funcscan** is a bioinformatics best-practice analysis pipeline for the screening of nucleotide sequences such as assembled contigs for functional genes. It currently features mining for antimicrobial peptides, antibiotic resistance genes and biosynthetic gene clusters.\n\nThe pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community!\n\nOn release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/funcscan/results).\n\nThe nf-core/funcscan AWS full test dataset are contigs generated by the MGnify service from the ENA. We used contigs generated from assemblies of chicken cecum shotgun metagenomes (study accession: MGYS00005631).\n\n## Pipeline summary\n\n1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/)\n2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2)\n3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta)\n4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify)\n5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms.\n6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/)\n7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs\n8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/)\n\n![funcscan metro workflow](docs/images/funcscan_metro_workflow.png)\n\n## Usage\n\n> [!NOTE]\n> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data.\n\nFirst, prepare a samplesheet with your input data that looks as follows:\n\n`samplesheet.csv`:\n\n```csv\nsample,fasta\nCONTROL_REP1,AEG588A1_001.fasta\nCONTROL_REP2,AEG588A1_002.fasta\nCONTROL_REP3,AEG588A1_003.fasta\n```\n\nEach row represents a (multi-)fasta file of assembled contig sequences.\n\nNow, you can run the pipeline using:\n\n```bash\nnextflow run nf-core/funcscan \\\n -profile \\\n --input samplesheet.csv \\\n --outdir \\\n --run_amp_screening \\\n --run_arg_screening \\\n --run_bgc_screening\n```\n\n> [!WARNING]\n> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; see [docs](https://nf-co.re/docs/usage/getting_started/configuration#custom-configuration-files).\n\nFor more details and further functionality, please refer to the [usage documentation](https://nf-co.re/funcscan/usage) and the [parameter documentation](https://nf-co.re/funcscan/parameters).\n\n## Pipeline output\n\nTo see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/funcscan/results) tab on the nf-core website pipeline page.\nFor more details about the output files and reports, please refer to the\n[output documentation](https://nf-co.re/funcscan/output).\n\n## Credits\n\nnf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates.\n\nWe thank the following people for their extensive assistance in the development of this pipeline:\n\nAdam Talbot, Alexandru Mizeranschi, Hugo Tavares, J\u00falia Mir Pedrol, Martin Klapper, Mehrdad Jaberi, Robert Syme, Rosa Herbst, Vedanth Ramji, @Microbion.\n\n## Contributions and Support\n\nIf you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md).\n\nFor further information or help, don't hesitate to get in touch on the [Slack `#funcscan` channel](https://nfcore.slack.com/channels/funcscan) (you can join with [this invite](https://nf-co.re/join/slack)).\n\n## Citations\n\nIf you use nf-core/funcscan for your analysis, please cite it using the following doi: [10.5281/zenodo.7643099](https://doi.org/10.5281/zenodo.7643099)\n\nAn extensive list of references for the tools used by the pipeline can be found in the [`CITATIONS.md`](CITATIONS.md) file.\n\nYou can cite the `nf-core` publication as follows:\n\n> **The nf-core framework for community-curated bioinformatics pipelines.**\n>\n> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen.\n>\n> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x).\n", "hasPart": [ { "@id": "main.nf" @@ -31,6 +31,9 @@ { "@id": "assets/" }, + { + "@id": "bin/" + }, { "@id": "conf/" }, @@ -43,6 +46,9 @@ { "@id": "modules/" }, + { + "@id": "modules/local/" + }, { "@id": "modules/nf-core/" }, @@ -99,7 +105,7 @@ }, "mentions": [ { - "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793" + "@id": "#1f9be113-27d3-4dcb-b12a-d0c1a16703bf" } ], "name": "nf-core/funcscan" @@ -121,14 +127,24 @@ }, { "@id": "main.nf", - "@type": ["File", "SoftwareSourceCode", "ComputationalWorkflow"], + "@type": [ + "File", + "SoftwareSourceCode", + "ComputationalWorkflow" + ], "creator": [ { "@id": "#jfy133@gmail.com" + }, + { + "@id": "#jfy133@gmail.com" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709" } ], "dateCreated": "", - "dateModified": "2025-01-27T14:45:55Z", + "dateModified": "2025-02-05T11:21:25Z", "dct:conformsTo": "https://bioschemas.org/profiles/ComputationalWorkflow/1.0-RELEASE/", "keywords": [ "nf-core", @@ -149,17 +165,33 @@ "screening", "secondary-metabolites" ], - "license": ["MIT"], - "name": ["nf-core/funcscan"], + "license": [ + "MIT" + ], + "maintainer": [ + { + "@id": "#jfy133@gmail.com" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709" + } + ], + "name": [ + "nf-core/funcscan" + ], "programmingLanguage": { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow" }, "sdPublisher": { "@id": "https://nf-co.re/" }, - "url": ["https://github.com/nf-core/funcscan", "https://nf-co.re/funcscan/dev/"], - "version": ["2.1.0dev"] - + "url": [ + "https://github.com/nf-core/funcscan", + "https://nf-co.re/funcscan/dev/" + ], + "version": [ + "2.1.0dev" + ] }, { "@id": "https://w3id.org/workflowhub/workflow-ro-crate#nextflow", @@ -174,11 +206,11 @@ "version": "!>=24.04.2" }, { - "@id": "#a63ff768-a32a-4ee1-8ba3-fafeb18a6793", + "@id": "#1f9be113-27d3-4dcb-b12a-d0c1a16703bf", "@type": "TestSuite", "instance": [ { - "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb" + "@id": "#e917d36b-75a7-45b5-86d1-e9157f00ac3b" } ], "mainEntity": { @@ -187,7 +219,7 @@ "name": "Test suite for nf-core/funcscan" }, { - "@id": "#f399a53f-20fc-47ed-b389-7e76797884bb", + "@id": "#e917d36b-75a7-45b5-86d1-e9157f00ac3b", "@type": "TestInstance", "name": "GitHub Actions workflow for testing nf-core/funcscan", "resource": "repos/nf-core/funcscan/actions/workflows/ci.yml", @@ -209,6 +241,11 @@ "@type": "Dataset", "description": "Additional files" }, + { + "@id": "bin/", + "@type": "Dataset", + "description": "Scripts that must be callable from a pipeline process" + }, { "@id": "conf/", "@type": "Dataset", @@ -229,6 +266,11 @@ "@type": "Dataset", "description": "Modules used by the pipeline" }, + { + "@id": "modules/local/", + "@type": "Dataset", + "description": "Pipeline-specific modules" + }, { "@id": "modules/nf-core/", "@type": "Dataset", @@ -320,6 +362,12 @@ "@type": "Person", "email": "jfy133@gmail.com", "name": "James Fellows Yates" + }, + { + "@id": "https://orcid.org/0009-0004-5961-4709", + "@type": "Person", + "email": "73216762+jasmezz@users.noreply.github.com", + "name": "Jasmin Frangenberg" } ] -} +} \ No newline at end of file diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index c1c8e332..a59fe561 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -19,72 +19,75 @@ workflow ANNOTATION { fasta // tuple val(meta), path(contigs) main: - ch_versions = Channel.empty() + ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && ( !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) || ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) ) { // Need to use Pyrodigal for most BGC tools and AMPcombi because Prodigal GBK annotation format is incompatible with them. + if (params.annotation_tool == "pyrodigal" || (params.annotation_tool == "prodigal" && params.run_bgc_screening == true && (!params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco)) || (params.annotation_tool == "prodigal" && params.run_amp_screening == true)) { + // Need to use Pyrodigal for most BGC tools and AMPcombi because Prodigal GBK annotation format is incompatible with them. - if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && ( !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH, DeepBGC, and GECCO. If you specifically wish to run Prodigal instead, please skip antiSMASH, DeepBGC, and GECCO or provide a pre-annotated GBK file in the samplesheet.") - } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run Prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") - } - - PYRODIGAL ( fasta, "gbk" ) - GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) - GUNZIP_PYRODIGAL_FNA ( PYRODIGAL.out.fna) - GUNZIP_PYRODIGAL_GBK ( PYRODIGAL.out.annotations ) - ch_versions = ch_versions.mix(PYRODIGAL.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FAA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FNA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_GBK.out.versions) - ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip - ch_annotation_gbk = GUNZIP_PYRODIGAL_GBK.out.gunzip - - } else if ( params.annotation_tool == "prodigal" ) { - - PRODIGAL ( fasta, "gbk" ) - GUNZIP_PRODIGAL_FAA ( PRODIGAL.out.amino_acid_fasta ) - GUNZIP_PRODIGAL_FNA ( PRODIGAL.out.nucleotide_fasta) - GUNZIP_PRODIGAL_GBK ( PRODIGAL.out.gene_annotations ) - ch_versions = ch_versions.mix(PRODIGAL.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FAA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FNA.out.versions) - ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_GBK.out.versions) - ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip - ch_annotation_gbk = GUNZIP_PRODIGAL_GBK.out.gunzip - - } else if ( params.annotation_tool == "prokka" ) { + if (params.annotation_tool == "prodigal" && params.run_bgc_screening == true && (!params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco)) { + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH, DeepBGC, and GECCO. If you specifically wish to run Prodigal instead, please skip antiSMASH, DeepBGC, and GECCO or provide a pre-annotated GBK file in the samplesheet.") + } + else if (params.annotation_tool == "prodigal" && params.run_amp_screening == true) { + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run Prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") + } - PROKKA ( fasta, [], [] ) - ch_versions = ch_versions.mix(PROKKA.out.versions) - ch_multiqc_files = PROKKA.out.txt.collect{it[1]}.ifEmpty([]) - ch_annotation_faa = PROKKA.out.faa - ch_annotation_fna = PROKKA.out.fna - ch_annotation_gbk = PROKKA.out.gbk + PYRODIGAL(fasta, "gbk") + GUNZIP_PYRODIGAL_FAA(PYRODIGAL.out.faa) + GUNZIP_PYRODIGAL_FNA(PYRODIGAL.out.fna) + GUNZIP_PYRODIGAL_GBK(PYRODIGAL.out.annotations) + ch_versions = ch_versions.mix(PYRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PYRODIGAL_GBK.out.gunzip + } + else if (params.annotation_tool == "prodigal") { - } else if ( params.annotation_tool == "bakta" ) { + PRODIGAL(fasta, "gbk") + GUNZIP_PRODIGAL_FAA(PRODIGAL.out.amino_acid_fasta) + GUNZIP_PRODIGAL_FNA(PRODIGAL.out.nucleotide_fasta) + GUNZIP_PRODIGAL_GBK(PRODIGAL.out.gene_annotations) + ch_versions = ch_versions.mix(PRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PRODIGAL_GBK.out.gunzip + } + else if (params.annotation_tool == "prokka") { - // BAKTA prepare download - if ( params.annotation_bakta_db ) { - ch_bakta_db = Channel - .fromPath( params.annotation_bakta_db ) - .first() - } else { - BAKTA_BAKTADBDOWNLOAD ( ) - ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) - ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) - } + PROKKA(fasta, [], []) + ch_versions = ch_versions.mix(PROKKA.out.versions) + ch_multiqc_files = PROKKA.out.txt.collect { it[1] }.ifEmpty([]) + ch_annotation_faa = PROKKA.out.faa + ch_annotation_fna = PROKKA.out.fna + ch_annotation_gbk = PROKKA.out.gbk + } + else if (params.annotation_tool == "bakta") { - BAKTA_BAKTA ( fasta, ch_bakta_db, [], [] ) - ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) - ch_multiqc_files = BAKTA_BAKTA.out.txt.collect{it[1]}.ifEmpty([]) - ch_annotation_faa = BAKTA_BAKTA.out.faa - ch_annotation_fna = BAKTA_BAKTA.out.fna - ch_annotation_gbk = BAKTA_BAKTA.out.gbff + // BAKTA prepare download + if (params.annotation_bakta_db) { + ch_bakta_db = Channel + .fromPath(params.annotation_bakta_db, checkIfExists: true) + .first() } + else { + BAKTA_BAKTADBDOWNLOAD() + ch_versions = ch_versions.mix(BAKTA_BAKTADBDOWNLOAD.out.versions) + ch_bakta_db = BAKTA_BAKTADBDOWNLOAD.out.db + } + + BAKTA_BAKTA(fasta, ch_bakta_db, [], []) + ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) + ch_multiqc_files = BAKTA_BAKTA.out.txt.collect { it[1] }.ifEmpty([]) + ch_annotation_faa = BAKTA_BAKTA.out.faa + ch_annotation_fna = BAKTA_BAKTA.out.fna + ch_annotation_gbk = BAKTA_BAKTA.out.gbff + } emit: versions = ch_versions diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index af618c5c..182f9648 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -2,26 +2,26 @@ Run ARG screening tools */ -include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' -include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' -include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' -include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' -include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' -include { FARGENE } from '../../modules/nf-core/fargene/main' -include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' -include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' -include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' -include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' -include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' -include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' -include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' -include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' -include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' +include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' +include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' +include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' +include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' +include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' +include { FARGENE } from '../../modules/nf-core/fargene/main' +include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' +include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' +include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' +include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' +include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' +include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' workflow ARG { take: @@ -36,181 +36,179 @@ workflow ARG { ch_input_to_hamronization_summarize = Channel.empty() // AMRfinderplus run - // Prepare channel for database - if ( !params.arg_skip_amrfinderplus && params.arg_amrfinderplus_db ) { + // Prepare channel for database + if (!params.arg_skip_amrfinderplus && params.arg_amrfinderplus_db) { ch_amrfinderplus_db = Channel - .fromPath( params.arg_amrfinderplus_db ) + .fromPath(params.arg_amrfinderplus_db, checkIfExists: true) .first() - } else if ( !params.arg_skip_amrfinderplus && !params.arg_amrfinderplus_db ) { - AMRFINDERPLUS_UPDATE( ) - ch_versions = ch_versions.mix( AMRFINDERPLUS_UPDATE.out.versions ) + } + else if (!params.arg_skip_amrfinderplus && !params.arg_amrfinderplus_db) { + AMRFINDERPLUS_UPDATE() + ch_versions = ch_versions.mix(AMRFINDERPLUS_UPDATE.out.versions) ch_amrfinderplus_db = AMRFINDERPLUS_UPDATE.out.db } - if ( !params.arg_skip_amrfinderplus ) { - AMRFINDERPLUS_RUN ( fastas, ch_amrfinderplus_db ) - ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) - - // Reporting - HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) + if (!params.arg_skip_amrfinderplus) { + AMRFINDERPLUS_RUN(fastas, ch_amrfinderplus_db) + ch_versions = ch_versions.mix(AMRFINDERPLUS_RUN.out.versions) - if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_AMRFINDERPLUS ( ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi' ) - ch_versions = ch_versions.mix( ARGNORM_AMRFINDERPLUS.out.versions ) + // Reporting + HAMRONIZATION_AMRFINDERPLUS(AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_AMRFINDERPLUS.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_AMRFINDERPLUS.out.tsv) + + if (!params.arg_skip_argnorm) { + ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_AMRFINDERPLUS(ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi') + ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } } // fARGene run - if ( !params.arg_skip_fargene ) { - ch_fargene_classes = Channel.fromList( params.arg_fargene_hmmmodel.tokenize(',') ) + if (!params.arg_skip_fargene) { + ch_fargene_classes = Channel.fromList(params.arg_fargene_hmmmodel.tokenize(',')) ch_fargene_input = fastas - .combine( ch_fargene_classes ) - .map { - meta, fastas, hmm_class -> - def meta_new = meta.clone() - meta_new['hmm_class'] = hmm_class - [ meta_new, fastas, hmm_class ] - } - .multiMap { - fastas: [ it[0], it[1] ] - hmmclass: it[2] - } - - FARGENE ( ch_fargene_input.fastas, ch_fargene_input.hmmclass ) - ch_versions = ch_versions.mix( FARGENE.out.versions ) + .combine(ch_fargene_classes) + .map { meta, fastas, hmm_class -> + def meta_new = meta.clone() + meta_new['hmm_class'] = hmm_class + [meta_new, fastas, hmm_class] + } + .multiMap { + fastas: [it[0], it[1]] + hmmclass: it[2] + } + + FARGENE(ch_fargene_input.fastas, ch_fargene_input.hmmclass) + ch_versions = ch_versions.mix(FARGENE.out.versions) // Reporting // Note: currently hardcoding versions, has to be updated with every fARGene-update - HAMRONIZATION_FARGENE( FARGENE.out.hmm_genes.transpose(), 'tsv', '0.1', '0.1' ) - ch_versions = ch_versions.mix( HAMRONIZATION_FARGENE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.tsv ) + HAMRONIZATION_FARGENE(FARGENE.out.hmm_genes.transpose(), 'tsv', '0.1', '0.1') + ch_versions = ch_versions.mix(HAMRONIZATION_FARGENE.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_FARGENE.out.tsv) } // RGI run - if ( !params.arg_skip_rgi ) { + if (!params.arg_skip_rgi) { - if ( !params.arg_rgi_db ) { + if (!params.arg_rgi_db) { // Download and untar CARD - UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) - ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) - rgi_db = UNTAR_CARD.out.untar.map{ it[1] } - RGI_CARDANNOTATION ( rgi_db ) + UNTAR_CARD([[], file('https://card.mcmaster.ca/latest/data', checkIfExists: true)]) + ch_versions = ch_versions.mix(UNTAR_CARD.out.versions) + rgi_db = UNTAR_CARD.out.untar.map { it[1] } + RGI_CARDANNOTATION(rgi_db) card = RGI_CARDANNOTATION.out.db - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - - } else { + ch_versions = ch_versions.mix(RGI_CARDANNOTATION.out.versions) + } + else { // Use user-supplied database - rgi_db = params.arg_rgi_db - if (! rgi_db.contains("card_database_processed") ) { - RGI_CARDANNOTATION ( rgi_db ) + rgi_db = file(params.arg_rgi_db, checkIfExists: true) + if (!rgi_db.contains("card_database_processed")) { + RGI_CARDANNOTATION(rgi_db) card = RGI_CARDANNOTATION.out.db - ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - } else { + ch_versions = ch_versions.mix(RGI_CARDANNOTATION.out.versions) + } + else { card = rgi_db } - } - RGI_MAIN ( fastas, card, [] ) - ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) + RGI_MAIN(fastas, card, []) + ch_versions = ch_versions.mix(RGI_MAIN.out.versions) // Reporting - HAMRONIZATION_RGI ( RGI_MAIN.out.tsv, 'tsv', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_RGI.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_RGI.out.tsv ) + HAMRONIZATION_RGI(RGI_MAIN.out.tsv, 'tsv', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_RGI.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_RGI.out.tsv) } // DeepARG prepare download - if ( !params.arg_skip_deeparg && params.arg_deeparg_db ) { + if (!params.arg_skip_deeparg && params.arg_deeparg_db) { ch_deeparg_db = Channel - .fromPath( params.arg_deeparg_db ) + .fromPath(params.arg_deeparg_db, checkIfExists: true) .first() - } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_db ) { - DEEPARG_DOWNLOADDATA( ) - ch_versions = ch_versions.mix( DEEPARG_DOWNLOADDATA.out.versions ) + } + else if (!params.arg_skip_deeparg && !params.arg_deeparg_db) { + DEEPARG_DOWNLOADDATA() + ch_versions = ch_versions.mix(DEEPARG_DOWNLOADDATA.out.versions) ch_deeparg_db = DEEPARG_DOWNLOADDATA.out.db } // DeepARG run - if ( !params.arg_skip_deeparg ) { + if (!params.arg_skip_deeparg) { annotations - .map { - it -> - def meta = it[0] - def anno = it[1] - def model = params.arg_deeparg_model + .map { it -> + def meta = it[0] + def anno = it[1] + def model = params.arg_deeparg_model - [ meta, anno, model ] - } - .set { ch_input_for_deeparg } + [meta, anno, model] + } + .set { ch_input_for_deeparg } - DEEPARG_PREDICT ( ch_input_for_deeparg, ch_deeparg_db ) - ch_versions = ch_versions.mix( DEEPARG_PREDICT.out.versions ) + DEEPARG_PREDICT(ch_input_for_deeparg, ch_deeparg_db) + ch_versions = ch_versions.mix(DEEPARG_PREDICT.out.versions) // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ) - HAMRONIZATION_DEEPARG ( ch_input_to_hamronization_deeparg, 'tsv', '1.0.4', params.arg_deeparg_db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) - - if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_DEEPARG ( ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg' ) - ch_versions = ch_versions.mix( ARGNORM_DEEPARG.out.versions ) + ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix(DEEPARG_PREDICT.out.potential_arg) + HAMRONIZATION_DEEPARG(ch_input_to_hamronization_deeparg, 'tsv', '1.0.4', params.arg_deeparg_db_version) + ch_versions = ch_versions.mix(HAMRONIZATION_DEEPARG.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_DEEPARG.out.tsv) + + if (!params.arg_skip_argnorm) { + ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_DEEPARG(ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg') + ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } } // ABRicate run - if ( !params.arg_skip_abricate ) { + if (!params.arg_skip_abricate) { abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] - ABRICATE_RUN ( fastas, abricate_dbdir ) - ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) - - HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) - ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) - - if ( ( params.arg_abricate_db_id == 'ncbi' || - params.arg_abricate_db_id == 'resfinder' || - params.arg_abricate_db_id == 'argannot' || - params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm ) { - ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{ meta, file -> !file.isEmpty() } - ARGNORM_ABRICATE ( ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id ) - ch_versions = ch_versions.mix( ARGNORM_ABRICATE.out.versions ) + ABRICATE_RUN(fastas, abricate_dbdir) + ch_versions = ch_versions.mix(ABRICATE_RUN.out.versions) + + HAMRONIZATION_ABRICATE(ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27') + ch_versions = ch_versions.mix(HAMRONIZATION_ABRICATE.out.versions) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_ABRICATE.out.tsv) + + if ((params.arg_abricate_db_id == 'ncbi' || params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { + ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter { meta, file -> !file.isEmpty() } + ARGNORM_ABRICATE(ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id) + ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } } ch_input_to_hamronization_summarize - .map{ + .map { it[1] } .collect() .set { ch_input_for_hamronization_summarize } - HAMRONIZATION_SUMMARIZE( ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat ) - ch_versions = ch_versions.mix( HAMRONIZATION_SUMMARIZE.out.versions ) + HAMRONIZATION_SUMMARIZE(ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat) + ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + if (params.run_taxa_classification) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_HAMRONIZATION( HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_HAMRONIZATION.out.versions ) + ch_mmseqs_taxonomy_list = tsvs.map { it[1] }.collect() + MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_HAMRONIZATION.out.versions) - ch_tabix_input = Channel.of( [ 'id':'hamronization_combined_report' ] ) + ch_tabix_input = Channel + .of(['id': 'hamronization_combined_report']) .combine(MERGE_TAXONOMY_HAMRONIZATION.out.tsv) - ARG_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( ARG_TABIX_BGZIP.out.versions ) + ARG_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(ARG_TABIX_BGZIP.out.versions) } emit: diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 0130205d..25b21daa 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -16,7 +16,6 @@ include { TABIX_BGZIP as BGC_TABIX_BGZIP } from '../../modules/nf-core include { MERGE_TAXONOMY_COMBGC } from '../../modules/local/merge_taxonomy_combgc' workflow BGC { - take: fastas // tuple val(meta), path(PREPPED_INPUT.out.fna) faas // tuple val(meta), path(.out.faa) @@ -24,7 +23,7 @@ workflow BGC { tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: - ch_versions = Channel.empty() + ch_versions = Channel.empty() ch_bgcresults_for_combgc = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions @@ -33,168 +32,173 @@ workflow BGC { ch_faa_for_bgc_hmmsearch = faas // ANTISMASH - if ( !params.bgc_skip_antismash ) { + if (!params.bgc_skip_antismash) { // Check whether user supplies database and/or antismash directory. If not, obtain them via the module antismashlite/antismashlitedownloaddatabases. // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. - if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { + if (params.bgc_antismash_db && params.bgc_antismash_installdir) { ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_db ) + .fromPath(params.bgc_antismash_db, checkIfExists: true) .first() ch_antismash_directory = Channel - .fromPath( params.bgc_antismash_installdir ) + .fromPath(params.bgc_antismash_installdir, checkIfExists: true) .first() - - } else if ( params.bgc_antismash_db && ( session.config.conda && session.config.conda.enabled ) ) { + } + else if (params.bgc_antismash_db && (session.config.conda && session.config.conda.enabled)) { ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_db ) + .fromPath(params.bgc_antismash_db, checkIfExists: true) .first() ch_antismash_directory = [] - - } else { + } + else { // May need to update on each new version of antismash-lite due to changes to scripts inside these tars ch_css_for_antismash = "https://github.com/nf-core/test-datasets/raw/724737e23a53085129cd5e015acafbf7067822ca/data/delete_me/antismash/css.tar.gz" ch_detection_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/modules.tar.gz" - UNTAR_CSS ( [ [], ch_css_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_CSS.out.versions ) + UNTAR_CSS([[], ch_css_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_CSS.out.versions) - UNTAR_DETECTION ( [ [], ch_detection_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_DETECTION.out.versions ) + UNTAR_DETECTION([[], ch_detection_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_DETECTION.out.versions) - UNTAR_MODULES ( [ [], ch_modules_for_antismash ] ) - ch_versions = ch_versions.mix( UNTAR_MODULES.out.versions ) + UNTAR_MODULES([[], ch_modules_for_antismash]) + ch_versions = ch_versions.mix(UNTAR_MODULES.out.versions) - ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES ( UNTAR_CSS.out.untar.map{ it[1] }, UNTAR_DETECTION.out.untar.map{ it[1] }, UNTAR_MODULES.out.untar.map{ it[1] } ) - ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions ) + ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES(UNTAR_CSS.out.untar.map { it[1] }, UNTAR_DETECTION.out.untar.map { it[1] }, UNTAR_MODULES.out.untar.map { it[1] }) + ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions) ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir } - ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE(gbks, ch_antismash_databases, ch_antismash_directory, []) - ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) + ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITE.out.versions) ch_antismashresults = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir - .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) - .groupTuple() - .map{ - meta, files -> - [ meta, files.flatten() ] - } + .mix(ANTISMASH_ANTISMASHLITE.out.gbk_input) + .groupTuple() + .map { meta, files -> + [meta, files.flatten()] + } // Filter out samples with no BGC hits ch_antismashresults_for_combgc = ch_antismashresults .join(fastas, remainder: false) .join(ANTISMASH_ANTISMASHLITE.out.gbk_results, remainder: false) - .map { - meta, gbk_input, fasta, gbk_results -> - [ meta, gbk_input ] + .map { meta, gbk_input, fasta, gbk_results -> + [meta, gbk_input] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_antismashresults_for_combgc) } // DEEPBGC - if ( !params.bgc_skip_deepbgc ) { - if ( params.bgc_deepbgc_db ) { + if (!params.bgc_skip_deepbgc) { + if (params.bgc_deepbgc_db) { ch_deepbgc_database = Channel - .fromPath( params.bgc_deepbgc_db ) + .fromPath(params.bgc_deepbgc_db, checkIfExists: true) .first() - } else { + } + else { DEEPBGC_DOWNLOAD() ch_deepbgc_database = DEEPBGC_DOWNLOAD.out.db - ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) + ch_versions = ch_versions.mix(DEEPBGC_DOWNLOAD.out.versions) } - DEEPBGC_PIPELINE ( gbks, ch_deepbgc_database ) - ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) + DEEPBGC_PIPELINE(gbks, ch_deepbgc_database) + ch_versions = ch_versions.mix(DEEPBGC_PIPELINE.out.versions) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(DEEPBGC_PIPELINE.out.bgc_tsv) } // GECCO - if ( !params.bgc_skip_gecco ) { - ch_gecco_input = gbks.groupTuple() - .multiMap { - fastas: [ it[0], it[1], [] ] - } - - GECCO_RUN ( ch_gecco_input, [] ) - ch_versions = ch_versions.mix( GECCO_RUN.out.versions ) + if (!params.bgc_skip_gecco) { + ch_gecco_input = gbks + .groupTuple() + .multiMap { + fastas: [it[0], it[1], []] + } + + GECCO_RUN(ch_gecco_input, []) + ch_versions = ch_versions.mix(GECCO_RUN.out.versions) ch_geccoresults_for_combgc = GECCO_RUN.out.gbk - .mix( GECCO_RUN.out.clusters ) + .mix(GECCO_RUN.out.clusters) .groupTuple() - .map{ - meta, files -> - [ meta, files.flatten() ] + .map { meta, files -> + [meta, files.flatten()] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_geccoresults_for_combgc ) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_geccoresults_for_combgc) } // HMMSEARCH - if ( params.bgc_run_hmmsearch ) { - if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') } + if (params.bgc_run_hmmsearch) { + if (params.bgc_hmmsearch_models) { + ch_bgc_hmm_models = Channel.fromPath(params.bgc_hmmsearch_models, checkIfExists: true) + } + else { + error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') + } - ch_bgc_hmm_models_meta = ch_bgc_hmm_models - .map { - file -> - def meta = [:] - meta['id'] = file.extension == 'gz' ? file.name - '.hmm.gz' : file.name - '.hmm' + ch_bgc_hmm_models_meta = ch_bgc_hmm_models.map { file -> + def meta = [:] + meta['id'] = file.extension == 'gz' ? file.name - '.hmm.gz' : file.name - '.hmm' - [ meta, file ] - } + [meta, file] + } - ch_in_for_bgc_hmmsearch = ch_faa_for_bgc_hmmsearch.combine(ch_bgc_hmm_models_meta) - .map { - meta_faa, faa, meta_hmm, hmm -> - def meta_new = [:] - meta_new['id'] = meta_faa['id'] - meta_new['hmm_id'] = meta_hmm['id'] - [ meta_new, hmm, faa, params.bgc_hmmsearch_savealignments, params.bgc_hmmsearch_savetargets, params.bgc_hmmsearch_savedomains ] + ch_in_for_bgc_hmmsearch = ch_faa_for_bgc_hmmsearch + .combine(ch_bgc_hmm_models_meta) + .map { meta_faa, faa, meta_hmm, hmm -> + def meta_new = [:] + meta_new['id'] = meta_faa['id'] + meta_new['hmm_id'] = meta_hmm['id'] + [meta_new, hmm, faa, params.bgc_hmmsearch_savealignments, params.bgc_hmmsearch_savetargets, params.bgc_hmmsearch_savedomains] } - BGC_HMMER_HMMSEARCH ( ch_in_for_bgc_hmmsearch ) - ch_versions = ch_versions.mix( BGC_HMMER_HMMSEARCH.out.versions ) + BGC_HMMER_HMMSEARCH(ch_in_for_bgc_hmmsearch) + ch_versions = ch_versions.mix(BGC_HMMER_HMMSEARCH.out.versions) } // COMBGC ch_bgcresults_for_combgc .join(fastas, remainder: true) - .filter { - meta, bgcfile, fasta -> - if ( !bgcfile ) { log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}") } - return [meta, bgcfile, fasta] + .filter { meta, bgcfile, fasta -> + if (!bgcfile) { + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}") + } + return [meta, bgcfile, fasta] } - COMBGC ( ch_bgcresults_for_combgc ) - ch_versions = ch_versions.mix( COMBGC.out.versions ) + COMBGC(ch_bgcresults_for_combgc) + ch_versions = ch_versions.mix(COMBGC.out.versions) // COMBGC concatenation - if ( !params.run_taxa_classification ) { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) - } else { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) + if (!params.run_taxa_classification) { + ch_combgc_summaries = COMBGC.out.tsv.map { it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader: true) + } + else { + ch_combgc_summaries = COMBGC.out.tsv.map { it[1] }.collectFile(name: 'combgc_complete_summary.tsv', keepHeader: true) } // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + if (params.run_taxa_classification) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) + ch_mmseqs_taxonomy_list = tsvs.map { it[1] }.collect() + MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) - ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) + ch_tabix_input = Channel + .of(['id': 'combgc_complete_summary_taxonomy']) .combine(MERGE_TAXONOMY_COMBGC.out.tsv) - BGC_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) + BGC_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(BGC_TABIX_BGZIP.out.versions) } emit: diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index d76e1dff..0bf67312 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -12,47 +12,48 @@ workflow TAXA_CLASS { contigs // tuple val(meta), path(contigs) main: - ch_versions = Channel.empty() - ch_mmseqs_db = Channel.empty() - ch_taxonomy_querydb = Channel.empty() + ch_versions = Channel.empty() + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() ch_taxonomy_querydb_taxdb = Channel.empty() - ch_taxonomy_tsv = Channel.empty() + ch_taxonomy_tsv = Channel.empty() - if ( params.taxa_classification_tool == 'mmseqs2') { + if (params.taxa_classification_tool == 'mmseqs2') { // Download the ref db if not supplied by user // MMSEQS_DATABASE - if ( params.taxa_classification_mmseqs_db != null ) { + if (params.taxa_classification_mmseqs_db != null) { ch_mmseqs_db = Channel - .fromPath( params.taxa_classification_mmseqs_db ) + .fromPath(params.taxa_classification_mmseqs_db, checkIfExists: true) .first() - } else { - MMSEQS_DATABASES ( params.taxa_classification_mmseqs_db_id ) - ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) - ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) + } + else { + MMSEQS_DATABASES(params.taxa_classification_mmseqs_db_id) + ch_versions = ch_versions.mix(MMSEQS_DATABASES.out.versions) + ch_mmseqs_db = MMSEQS_DATABASES.out.database } // Create db for query contigs, assign taxonomy and convert to table format // MMSEQS_CREATEDB - MMSEQS_CREATEDB ( contigs ) - ch_versions = ch_versions.mix( MMSEQS_CREATEDB.out.versions ) + MMSEQS_CREATEDB(contigs) + ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) // MMSEQS_TAXONOMY - MMSEQS_TAXONOMY ( MMSEQS_CREATEDB.out.db, ch_mmseqs_db ) - ch_versions = ch_versions.mix( MMSEQS_TAXONOMY.out.versions ) + MMSEQS_TAXONOMY(MMSEQS_CREATEDB.out.db, ch_mmseqs_db) + ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy // Join together to ensure in sync ch_taxonomy_input_for_createtsv = MMSEQS_CREATEDB.out.db - .join(MMSEQS_TAXONOMY.out.db_taxonomy) - .multiMap { meta, db, db_taxonomy -> - db: [ meta,db ] - taxdb: [ meta, db_taxonomy ] - } + .join(MMSEQS_TAXONOMY.out.db_taxonomy) + .multiMap { meta, db, db_taxonomy -> + db: [meta, db] + taxdb: [meta, db_taxonomy] + } // MMSEQS_CREATETSV - MMSEQS_CREATETSV ( ch_taxonomy_input_for_createtsv.taxdb, [[:],[]], ch_taxonomy_input_for_createtsv.db ) - ch_versions = ch_versions.mix( MMSEQS_CREATETSV.out.versions ) + MMSEQS_CREATETSV(ch_taxonomy_input_for_createtsv.taxdb, [[:], []], ch_taxonomy_input_for_createtsv.db) + ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index bfce1c70..27dce6cb 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -43,7 +43,7 @@ workflow PIPELINE_INITIALISATION { version, true, outdir, - workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 + workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1, ) // @@ -52,7 +52,7 @@ workflow PIPELINE_INITIALISATION { UTILS_NFSCHEMA_PLUGIN( workflow, validate_params, - null + null, ) // @@ -183,7 +183,7 @@ def toolCitationText() { params.annotation_tool == 'prodigal' ? "Prodigal (Hyatt et al. 2010)." : "", params.annotation_tool == 'pyrodigal' ? "Pyrodigal (Larralde 2022)." : "", params.annotation_tool == 'bakta' ? "BAKTA (Schwengers et al. 2021)." : "", - params.annotation_tool == 'prokka' ? "PROKKA (Seemann 2014)." : "" + params.annotation_tool == 'prokka' ? "PROKKA (Seemann 2014)." : "", ].join(' ').trim() def amp_text = [ @@ -192,7 +192,7 @@ def toolCitationText() { !params.amp_skip_macrel ? "Macrel (Santos-Júnior et al. 2020)," : "", !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", - ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." + ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023).", ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ @@ -203,7 +203,7 @@ def toolCitationText() { !params.arg_skip_deeparg ? "deepARG (Arango-Argoty 2018)," : "", !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (Perovic et al. 2024)," : "", - ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." + ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023).", ].join(' ').trim().replaceAll(', +.', ".") def bgc_text = [ @@ -212,7 +212,7 @@ def toolCitationText() { !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", params.bgc_run_hmmsearch ? "HMMER (Eddy 2011)," : "", - ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." + ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023).", ].join(' ').replaceAll(', +.', ".").trim() def postprocessing_text = "Run statistics were reported using MultiQC (Ewels et al. 2016)." @@ -223,7 +223,7 @@ def toolCitationText() { params.run_amp_screening ? amp_text : "", params.run_arg_screening ? arg_text : "", params.run_bgc_screening ? bgc_text : "", - postprocessing_text + postprocessing_text, ].join(' ').trim() return citation_text @@ -238,14 +238,14 @@ def toolBibliographyText() { params.annotation_tool == 'prodigal' ? '
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119
    • ' : "", params.annotation_tool == 'pyrodigal' ? '
  • Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. DOI: 10.21105/joss.04296
    • ' : "", params.annotation_tool == 'bakta' ? '
  • Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). DOI: 10.1099/mgen.0.000685
    • ' : "", - params.annotation_tool == 'prokka' ? '
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • ' : "" + params.annotation_tool == 'prokka' ? '
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • ' : "", ].join(' ').trim() def amp_text = [ !params.amp_skip_amplify ? '
  • Li, C., Sutherland, D., Hammond, S. A., Yang, C., Taho, F., Bergman, L., Houston, S., Warren, R. L., Wong, T., Hoang, L., Cameron, C. E., Helbing, C. C., & Birol, I. (2022). AMPlify: attentive deep learning model for discovery of novel antimicrobial peptides effective against WHO priority pathogens. BMC genomics, 23(1), 77. DOI: 10.1186/s12864-022-08310-4
    • ' : "", !params.amp_skip_macrel ? '
  • Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. DOI: 10.7717/peerj.10555
    • ' : "", !params.amp_skip_ampir ? '
  • Fingerhut, L., Miller, D. J., Strugnell, J. M., Daly, N. L., & Cooke, I. R. (2021). ampir: an R package for fast genome-wide prediction of antimicrobial peptides. Bioinformatics (Oxford, England), 36(21), 5262–5263. DOI: 10.1093/bioinformatics/btaa653
    • ' : "", - '
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • ' + '
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • ', ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ @@ -255,7 +255,7 @@ def toolBibliographyText() { !params.arg_skip_deeparg ? '
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z' : "", !params.arg_skip_abricate ? '
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • ' : "", !params.arg_skip_argnorm ? '
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. DOI: .
    • ' : "", - '
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • ' + '
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • ', ].join(' ').trim().replaceAll(', +.', ".") @@ -263,7 +263,7 @@ def toolBibliographyText() { !params.bgc_skip_antismash ? '
  • Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. DOI:
    • ' : "", !params.bgc_skip_deepbgc ? '
  • Hannigan, G. D., Prihoda, D., Palicka, A., Soukup, J., Klempir, O., Rampula, L., Durcak, J., Wurst, M., Kotowski, J., Chang, D., Wang, R., Piizzi, G., Temesi, G., Hazuda, D. J., Woelk, C. H., & Bitton, D. A. (2019). A deep learning genome-mining strategy for biosynthetic gene cluster prediction. Nucleic acids research, 47(18), e110. DOI: 10.1093/nar/gkz654
    • ' : "", !params.bgc_skip_gecco ? '
  • Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv DOI: 0.1101/2021.05.03.442509
    • ' : "", - '
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • ' + '
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • ', ].join(' ').replaceAll(', +.', ".").trim() def postprocessing_text = '
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • ' @@ -278,7 +278,7 @@ def toolBibliographyText() { params.run_arg_screening ? arg_text : "", params.run_bgc_screening ? bgc_text : "", hmmsearch_text, - postprocessing_text + postprocessing_text, ].join(' ').trim() return reference_text diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap index c09747ac..d312a612 100644 --- a/tests/test.nf.test.snap +++ b/tests/test.nf.test.snap @@ -47,7 +47,7 @@ "deeparg_tsv_ARG": { "content": [ "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", - "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", + "sample_2.align.daa.tsv:md5,d59287f357de198639bdca5dbaede173", "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 107b6e1c..de54e2ba 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -3,7 +3,7 @@ "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", "sample_2.align.daa.tsv:md5,1092ecd3cd6931653168b46c7afeb9e3", - "sample_3.align.daa.tsv:md5,b79070fe26acd1a10ae3aaf06b0d5901", + "sample_3.align.daa.tsv:md5,a9ed2f0651d75b318fde07a76b06d7b8", true, true, true @@ -71,8 +71,8 @@ "sample_1.potential.ARG.normalized.tsv:md5,d6732b4b9765bfa47e27ba673e24b6a4", "sample_2.ARG.normalized.tsv:md5,1a19b894a7315aaae5f799e4539e6619", "sample_2.potential.ARG.normalized.tsv:md5,b241e22f9116d8f518ba8526d52ac4dc", - "sample_3.ARG.normalized.tsv:md5,d40d387176649ce80827420fef6a0169", - "sample_3.potential.ARG.normalized.tsv:md5,f331efd21ea143c180a15ae56a5210d3" + "sample_3.ARG.normalized.tsv:md5,d7577c0066a31e173f9cb545820650bf", + "sample_3.potential.ARG.normalized.tsv:md5,6d0889215f0ad7f601502ca67c0ca89e" ], "meta": { "nf-test": "0.9.0", diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index b8f9cc4b..ba8f997a 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -4,11 +4,11 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { paramsSummaryMap } from 'plugin/nf-schema' -include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-schema' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From 5dd1a8f4d525ab0d73ffd9d0b85a864d288eedda Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Mon, 10 Feb 2025 15:53:09 +0000 Subject: [PATCH 138/175] Apply suggestions from code review --- nextflow_schema.json | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 647d5cde..61770e5c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -556,6 +556,7 @@ }, "protein_annotation_interproscan_db": { "type": "string", + "help_text": "Use this to supply the path to a pre-downloaded InterProScan database. This can be any unzipped InterProScan version. By default the database version '5.72-103.0' is downloaded.\n\nFor more details on where to find different InterProScan databases see tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/UserDocs.html#obtaining-a-copy-of-interproscan).\n", "description": "Path to pre-downloaded InterProScan database.", "fa_icon": "fas fa-database" }, @@ -570,11 +571,11 @@ "type": "boolean", "help_text": "This increases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned off.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", "description": "Pre-calculates residue mutual matches.", - "fa_icon": "fas fa-clock-rotate-left" + "fa_icon": "fas fa-clock" }, "protein_annotation_interproscan_enableresidueannot": { "type": "boolean", - "help_text": "Activating this flag will remove the residue annotation from the final XML and JSON output files, which we do not supply as output files from InerProScan. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", + "help_text": "By default, this flag removes the residue annotation from the final XML and JSON output files, which we do not supply as output files from InterProScan.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", "description": "Enable residue annotation in XML and JSON files.", "fa_icon": "fas fa-eraser" }, From d4c6ce68f0b77c492ca7bdca5a4c36b63b72496a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 10 Feb 2025 16:59:21 +0100 Subject: [PATCH 139/175] Update modules (esp. AMPcombi parsetables main.nf), add icon in schema.json --- modules.json | 83 +++++++++---------- modules/nf-core/abricate/run/environment.yml | 2 + .../nf-core/ampcombi2/cluster/environment.yml | 2 +- .../ampcombi2/cluster/tests/main.nf.test | 65 +++++++++++++++ .../nf-core/ampcombi2/cluster/tests/tags.yml | 2 + .../ampcombi2/complete/environment.yml | 2 +- .../ampcombi2/complete/tests/main.nf.test | 56 +++++++++++++ .../nf-core/ampcombi2/complete/tests/tags.yml | 2 + .../ampcombi2/parsetables/environment.yml | 2 +- modules/nf-core/ampcombi2/parsetables/main.nf | 8 +- modules/nf-core/ampir/environment.yml | 2 + .../nf-core/amplify/predict/environment.yml | 2 + .../nf-core/amrfinderplus/run/environment.yml | 2 + .../amrfinderplus/update/environment.yml | 2 + .../antismash/antismashlite/environment.yml | 2 + .../environment.yml | 2 + modules/nf-core/argnorm/environment.yml | 4 +- modules/nf-core/bakta/bakta/environment.yml | 2 + .../bakta/baktadbdownload/environment.yml | 2 + .../deeparg/downloaddata/environment.yml | 2 + modules/nf-core/deeparg/downloaddata/main.nf | 37 +++++---- .../nf-core/deeparg/predict/environment.yml | 2 + modules/nf-core/deeparg/predict/main.nf | 44 +++++----- .../nf-core/deepbgc/download/environment.yml | 2 + .../nf-core/deepbgc/pipeline/environment.yml | 2 + modules/nf-core/fargene/environment.yml | 2 + modules/nf-core/gecco/run/environment.yml | 2 + modules/nf-core/gunzip/environment.yml | 2 + .../hamronization/abricate/environment.yml | 2 + .../amrfinderplus/environment.yml | 2 + .../hamronization/deeparg/environment.yml | 2 + .../hamronization/fargene/environment.yml | 2 + .../nf-core/hamronization/rgi/environment.yml | 2 + .../hamronization/summarize/environment.yml | 2 + .../nf-core/hmmer/hmmsearch/environment.yml | 2 + modules/nf-core/interproscan/environment.yml | 2 + .../nf-core/macrel/contigs/environment.yml | 2 + .../nf-core/mmseqs/createdb/environment.yml | 2 + .../nf-core/mmseqs/createtsv/environment.yml | 2 + .../nf-core/mmseqs/databases/environment.yml | 2 + modules/nf-core/multiqc/environment.yml | 2 + modules/nf-core/prodigal/environment.yml | 2 + modules/nf-core/prokka/environment.yml | 2 + .../rgi/cardannotation/environment.yml | 2 + modules/nf-core/rgi/main/environment.yml | 2 + modules/nf-core/seqkit/seq/environment.yml | 2 +- modules/nf-core/tabix/bgzip/environment.yml | 2 + modules/nf-core/untar/environment.yml | 2 + nextflow_schema.json | 3 +- 49 files changed, 295 insertions(+), 87 deletions(-) create mode 100644 modules/nf-core/ampcombi2/cluster/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi2/cluster/tests/tags.yml create mode 100644 modules/nf-core/ampcombi2/complete/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi2/complete/tests/tags.yml diff --git a/modules.json b/modules.json index 707dd365..b4ef3688 100644 --- a/modules.json +++ b/modules.json @@ -7,162 +7,162 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "ampcombi2/cluster": { "branch": "master", - "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "ampcombi2/complete": { "branch": "master", - "git_sha": "993865fe60cb1569155fbbbe0cee113e1127abaf", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "ampcombi2/parsetables": { "branch": "master", - "git_sha": "0e9cb409c32d3ec4f0d3804588e4778971c09b7e", + "git_sha": "637c3e1796ab13d4c91f3030932598aed94a4f87", "installed_by": ["modules"] }, "ampir": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", - "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", - "git_sha": "3e3be50f2096e4b8fcfadc0318c92f782d6ae969", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "1eb613d008eae2f5dc8368fc940f6a36758deca9", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "argnorm": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", - "git_sha": "4f0998ebd8f65961cfef0b810f008be3bc477132", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "4f0998ebd8f65961cfef0b810f008be3bc477132", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", - "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "fargene": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "gecco/run": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "gunzip": { "branch": "master", - "git_sha": "ce35ce92566b3328b405253543b9b2b4d4e5f4f7", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "interproscan": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "mmseqs/createdb": { "branch": "master", - "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", - "git_sha": "2dc4c0474a77f5f8709eb970d890ad102e92af6f", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "mmseqs/taxonomy": { @@ -172,17 +172,17 @@ }, "multiqc": { "branch": "master", - "git_sha": "f0719ae309075ae4a291533883847c3f7c441dad", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "prodigal": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "prokka": { "branch": "master", - "git_sha": "bcfb2f7efd4444ab442ffc8a248afbd62bca5ae7", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "pyrodigal": { @@ -192,29 +192,28 @@ }, "rgi/cardannotation": { "branch": "master", - "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "rgi/main": { "branch": "master", - "git_sha": "41623bcb962bd02d1a45ad81c1853547ebd26f5f", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "seqkit/seq": { "branch": "master", - "git_sha": "60645c2b45e56579de0a0c89416805cae44c1f46", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", "installed_by": ["modules"] }, "untar": { "branch": "master", - "git_sha": "3e548877f25a5980a177cc4f81d2d2e8c24164ef", - "installed_by": ["modules"], - "patch": "modules/nf-core/untar/untar.diff" + "git_sha": "81880787133db07d9b4c1febd152c090eb8325dc", + "installed_by": ["modules"] } } }, diff --git a/modules/nf-core/abricate/run/environment.yml b/modules/nf-core/abricate/run/environment.yml index c7a7d199..53fe9857 100644 --- a/modules/nf-core/abricate/run/environment.yml +++ b/modules/nf-core/abricate/run/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/ampcombi2/cluster/environment.yml b/modules/nf-core/ampcombi2/cluster/environment.yml index f9c25b04..e88b26ba 100644 --- a/modules/nf-core/ampcombi2/cluster/environment.yml +++ b/modules/nf-core/ampcombi2/cluster/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=2.0.1" + - bioconda::ampcombi=2.0.1 diff --git a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test new file mode 100644 index 00000000..49bee6cf --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test @@ -0,0 +1,65 @@ +nextflow_process { + + name "Test Process AMPCOMBI2_CLUSTER" + script "../main.nf" + process "AMPCOMBI2_CLUSTER" + + tag "modules" + tag "modules_nfcore" + tag "ampcombi2" + tag "ampcombi2/cluster" + tag "ampcombi2/complete" + + setup { + run("AMPCOMBI2_COMPLETE") { + script "../../../ampcombi2/complete/main.nf" + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + } + + test("ampcombi2_cluster - metagenome") { + when { + process { + """ + input[0] = AMPCOMBI2_COMPLETE.out.tsv + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.cluster_tsv[0]).readLines()[0].contains("Linear/Cyclic/Branched"), + file(process.out.rep_cluster_tsv[0]).readLines()[0].contains("total_cluster_members"), + process.out.versions).match() } + ) + } + } + + test("ampcombi2_cluster - metagenome - stub") { + options "-stub" + when { + process { + """ + input[0] = AMPCOMBI2_COMPLETE.out.tsv + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi2/cluster/tests/tags.yml b/modules/nf-core/ampcombi2/cluster/tests/tags.yml new file mode 100644 index 00000000..783f4d52 --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/cluster: + - "modules/nf-core/ampcombi2/cluster/**" diff --git a/modules/nf-core/ampcombi2/complete/environment.yml b/modules/nf-core/ampcombi2/complete/environment.yml index f9c25b04..e88b26ba 100644 --- a/modules/nf-core/ampcombi2/complete/environment.yml +++ b/modules/nf-core/ampcombi2/complete/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=2.0.1" + - bioconda::ampcombi=2.0.1 diff --git a/modules/nf-core/ampcombi2/complete/tests/main.nf.test b/modules/nf-core/ampcombi2/complete/tests/main.nf.test new file mode 100644 index 00000000..176d975f --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/tests/main.nf.test @@ -0,0 +1,56 @@ +nextflow_process { + + name "Test Process AMPCOMBI2_COMPLETE" + script "../main.nf" + process "AMPCOMBI2_COMPLETE" + + tag "modules" + tag "modules_nfcore" + tag "ampcombi2" + tag "ampcombi2/complete" + + test("ampcombi2_complete - contigs") { + when { + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.tsv[0]).readLines()[0].contains("ampir"), + process.out.versions).match() } + ) + } + } + + test("ampcombi2_complete - contigs - stub") { + options "-stub" + when { + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi2/complete/tests/tags.yml b/modules/nf-core/ampcombi2/complete/tests/tags.yml new file mode 100644 index 00000000..f8ac5fee --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/complete: + - "modules/nf-core/ampcombi2/complete/**" diff --git a/modules/nf-core/ampcombi2/parsetables/environment.yml b/modules/nf-core/ampcombi2/parsetables/environment.yml index f9c25b04..e88b26ba 100644 --- a/modules/nf-core/ampcombi2/parsetables/environment.yml +++ b/modules/nf-core/ampcombi2/parsetables/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::ampcombi=2.0.1" + - bioconda::ampcombi=2.0.1 diff --git a/modules/nf-core/ampcombi2/parsetables/main.nf b/modules/nf-core/ampcombi2/parsetables/main.nf index b9d855df..088497f4 100644 --- a/modules/nf-core/ampcombi2/parsetables/main.nf +++ b/modules/nf-core/ampcombi2/parsetables/main.nf @@ -17,10 +17,10 @@ process AMPCOMBI2_PARSETABLES { output: tuple val(meta), path("${meta.id}/") , emit: sample_dir - tuple val(meta), path("${meta.id}/contig_gbks/") , emit: contig_gbks - tuple val(meta), path("${meta.id}/${meta.id}_mmseqs_matches.tsv") , emit: db_tsv - tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.tsv") , emit: tsv - tuple val(meta), path("${meta.id}/${meta.id}_amp.faa") , emit: faa + tuple val(meta), path("${meta.id}/contig_gbks/") , emit: contig_gbks , optional:true + tuple val(meta), path("${meta.id}/${meta.id}_mmseqs_matches.tsv") , emit: db_tsv , optional:true + tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.tsv") , emit: tsv , optional:true + tuple val(meta), path("${meta.id}/${meta.id}_amp.faa") , emit: faa , optional:true tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.log") , emit: sample_log , optional:true tuple val(meta), path("Ampcombi_parse_tables.log") , emit: full_log , optional:true tuple val(meta), path("amp_${opt_amp_db}_database/") , emit: db , optional:true diff --git a/modules/nf-core/ampir/environment.yml b/modules/nf-core/ampir/environment.yml index 359e426c..3c6f4793 100644 --- a/modules/nf-core/ampir/environment.yml +++ b/modules/nf-core/ampir/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/amplify/predict/environment.yml b/modules/nf-core/amplify/predict/environment.yml index e1cb5703..872115b4 100644 --- a/modules/nf-core/amplify/predict/environment.yml +++ b/modules/nf-core/amplify/predict/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/amrfinderplus/run/environment.yml b/modules/nf-core/amrfinderplus/run/environment.yml index 2744ce54..0487b72d 100644 --- a/modules/nf-core/amrfinderplus/run/environment.yml +++ b/modules/nf-core/amrfinderplus/run/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/amrfinderplus/update/environment.yml b/modules/nf-core/amrfinderplus/update/environment.yml index 2744ce54..0487b72d 100644 --- a/modules/nf-core/amrfinderplus/update/environment.yml +++ b/modules/nf-core/amrfinderplus/update/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/antismash/antismashlite/environment.yml b/modules/nf-core/antismash/antismashlite/environment.yml index ce4491dc..dc2807d5 100644 --- a/modules/nf-core/antismash/antismashlite/environment.yml +++ b/modules/nf-core/antismash/antismashlite/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml index ce4491dc..dc2807d5 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/argnorm/environment.yml b/modules/nf-core/argnorm/environment.yml index 783995f2..91971001 100644 --- a/modules/nf-core/argnorm/environment.yml +++ b/modules/nf-core/argnorm/environment.yml @@ -1,5 +1,7 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda dependencies: - - "bioconda::argnorm=0.5.0" + - bioconda::argnorm=0.5.0 diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index a2d0ff72..c1b616a4 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index a2d0ff72..c1b616a4 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/deeparg/downloaddata/environment.yml b/modules/nf-core/deeparg/downloaddata/environment.yml index 074c6501..91c8f5cf 100644 --- a/modules/nf-core/deeparg/downloaddata/environment.yml +++ b/modules/nf-core/deeparg/downloaddata/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/deeparg/downloaddata/main.nf b/modules/nf-core/deeparg/downloaddata/main.nf index 787c0027..7f17ebab 100644 --- a/modules/nf-core/deeparg/downloaddata/main.nf +++ b/modules/nf-core/deeparg/downloaddata/main.nf @@ -2,32 +2,33 @@ process DEEPARG_DOWNLOADDATA { label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : - 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' + : 'biocontainers/deeparg:1.0.4--pyhdfd78af_0'}" /* We have to force docker/singularity to mount a fake file to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). Original report: https://github.com/nf-core/funcscan/issues/23 */ containerOptions { - "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : - "${workflow.containerEngine}" == 'docker' ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : - '' + ['singularity', 'apptainer'].contains(workflow.containerEngine) + ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' + : "${workflow.containerEngine}" == 'docker' + ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' + : '' } - input: - output: - path "db/" , emit: db - path "versions.yml" , emit: versions + path "db/", emit: db + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when script: def args = task.ext.args ?: '' - def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION = '1.0.4' + // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ # Theano needs a writable space and uses the home directory by default, @@ -38,24 +39,30 @@ process DEEPARG_DOWNLOADDATA { deeparg \\ download_data \\ - $args \\ + ${args} \\ -o db/ cat <<-END_VERSIONS > versions.yml "${task.process}": - deeparg: $VERSION + deeparg: ${VERSION} END_VERSIONS """ stub: def args = task.ext.args ?: '' - def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION = '1.0.4' + // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ + echo "deeparg \\ + download_data \\ + ${args} \\ + -o db/" + mkdir db/ cat <<-END_VERSIONS > versions.yml "${task.process}": - deeparg: $VERSION + deeparg: ${VERSION} END_VERSIONS """ } diff --git a/modules/nf-core/deeparg/predict/environment.yml b/modules/nf-core/deeparg/predict/environment.yml index 074c6501..91c8f5cf 100644 --- a/modules/nf-core/deeparg/predict/environment.yml +++ b/modules/nf-core/deeparg/predict/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/deeparg/predict/main.nf b/modules/nf-core/deeparg/predict/main.nf index 20fd0a93..2ac258a8 100644 --- a/modules/nf-core/deeparg/predict/main.nf +++ b/modules/nf-core/deeparg/predict/main.nf @@ -1,32 +1,34 @@ process DEEPARG_PREDICT { - tag "$meta.id" + tag "${meta.id}" label 'process_single' conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : - 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" + container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container + ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' + : 'biocontainers/deeparg:1.0.4--pyhdfd78af_0'}" /* We have to force docker/singularity to mount a fake file to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). Original report: https://github.com/nf-core/funcscan/issues/23 */ containerOptions { - "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : - "${workflow.containerEngine}" == 'docker' ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : - '' + ['singularity', 'apptainer'].contains(workflow.containerEngine) + ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' + : "${workflow.containerEngine}" == 'docker' + ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' + : '' } input: tuple val(meta), path(fasta), val(model) - path(db) + path db output: - tuple val(meta), path("*.align.daa") , emit: daa - tuple val(meta), path("*.align.daa.tsv") , emit: daa_tsv - tuple val(meta), path("*.mapping.ARG") , emit: arg + tuple val(meta), path("*.align.daa"), emit: daa + tuple val(meta), path("*.align.daa.tsv"), emit: daa_tsv + tuple val(meta), path("*.mapping.ARG"), emit: arg tuple val(meta), path("*.mapping.potential.ARG"), emit: potential_arg - path "versions.yml" , emit: versions + path "versions.yml", emit: versions when: task.ext.when == null || task.ext.when @@ -34,9 +36,10 @@ process DEEPARG_PREDICT { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION = '1.0.4' + // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ - DATABASE=`find -L $db -type d -name "database" | sed 's/database//'` + DATABASE=`find -L ${db} -type d -name "database" | sed 's/database//'` # Theano needs a writable space and uses the home directory by default, # but the latter is not always writable, for instance when Singularity @@ -46,22 +49,23 @@ process DEEPARG_PREDICT { deeparg \\ predict \\ - $args \\ - -i $fasta \\ + ${args} \\ + -i ${fasta} \\ -o ${prefix} \\ -d \$DATABASE \\ - --model $model + --model ${model} cat <<-END_VERSIONS > versions.yml "${task.process}": - deeparg: $VERSION + deeparg: ${VERSION} END_VERSIONS """ stub: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION = '1.0.4' + // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ touch ${prefix}.align.daa touch ${prefix}.align.daa.tsv @@ -70,7 +74,7 @@ process DEEPARG_PREDICT { cat <<-END_VERSIONS > versions.yml "${task.process}": - deeparg: $VERSION + deeparg: ${VERSION} END_VERSIONS """ } diff --git a/modules/nf-core/deepbgc/download/environment.yml b/modules/nf-core/deepbgc/download/environment.yml index 36cb903f..999c6864 100644 --- a/modules/nf-core/deepbgc/download/environment.yml +++ b/modules/nf-core/deepbgc/download/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/deepbgc/pipeline/environment.yml b/modules/nf-core/deepbgc/pipeline/environment.yml index 36cb903f..999c6864 100644 --- a/modules/nf-core/deepbgc/pipeline/environment.yml +++ b/modules/nf-core/deepbgc/pipeline/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/fargene/environment.yml b/modules/nf-core/fargene/environment.yml index ade4d770..197b2b32 100644 --- a/modules/nf-core/fargene/environment.yml +++ b/modules/nf-core/fargene/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/gecco/run/environment.yml b/modules/nf-core/gecco/run/environment.yml index 7db7dc87..bb47bc85 100644 --- a/modules/nf-core/gecco/run/environment.yml +++ b/modules/nf-core/gecco/run/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml index ae4fa457..9b926b1f 100644 --- a/modules/nf-core/gunzip/environment.yml +++ b/modules/nf-core/gunzip/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/abricate/environment.yml b/modules/nf-core/hamronization/abricate/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/abricate/environment.yml +++ b/modules/nf-core/hamronization/abricate/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/amrfinderplus/environment.yml b/modules/nf-core/hamronization/amrfinderplus/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/amrfinderplus/environment.yml +++ b/modules/nf-core/hamronization/amrfinderplus/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/deeparg/environment.yml b/modules/nf-core/hamronization/deeparg/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/deeparg/environment.yml +++ b/modules/nf-core/hamronization/deeparg/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/fargene/environment.yml b/modules/nf-core/hamronization/fargene/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/fargene/environment.yml +++ b/modules/nf-core/hamronization/fargene/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/rgi/environment.yml b/modules/nf-core/hamronization/rgi/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/rgi/environment.yml +++ b/modules/nf-core/hamronization/rgi/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/summarize/environment.yml b/modules/nf-core/hamronization/summarize/environment.yml index 791b9c96..5826a865 100644 --- a/modules/nf-core/hamronization/summarize/environment.yml +++ b/modules/nf-core/hamronization/summarize/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/hmmer/hmmsearch/environment.yml b/modules/nf-core/hmmer/hmmsearch/environment.yml index c5ddec5d..1967d405 100644 --- a/modules/nf-core/hmmer/hmmsearch/environment.yml +++ b/modules/nf-core/hmmer/hmmsearch/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/interproscan/environment.yml b/modules/nf-core/interproscan/environment.yml index d1ce2af7..8e82f003 100644 --- a/modules/nf-core/interproscan/environment.yml +++ b/modules/nf-core/interproscan/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/macrel/contigs/environment.yml b/modules/nf-core/macrel/contigs/environment.yml index bb5ce1a6..ea2b6ac6 100644 --- a/modules/nf-core/macrel/contigs/environment.yml +++ b/modules/nf-core/macrel/contigs/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index d3561349..69afa609 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index d3561349..69afa609 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index d3561349..69afa609 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index a27122ce..c3b3413f 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/prodigal/environment.yml b/modules/nf-core/prodigal/environment.yml index 7609bf3b..b2c7efcf 100644 --- a/modules/nf-core/prodigal/environment.yml +++ b/modules/nf-core/prodigal/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml index 1d1a019f..b4687037 100644 --- a/modules/nf-core/prokka/environment.yml +++ b/modules/nf-core/prokka/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/rgi/cardannotation/environment.yml b/modules/nf-core/rgi/cardannotation/environment.yml index 609693fe..a3169324 100644 --- a/modules/nf-core/rgi/cardannotation/environment.yml +++ b/modules/nf-core/rgi/cardannotation/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/rgi/main/environment.yml b/modules/nf-core/rgi/main/environment.yml index 609693fe..a3169324 100644 --- a/modules/nf-core/rgi/main/environment.yml +++ b/modules/nf-core/rgi/main/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/seqkit/seq/environment.yml b/modules/nf-core/seqkit/seq/environment.yml index 160a67c0..b26fb1eb 100644 --- a/modules/nf-core/seqkit/seq/environment.yml +++ b/modules/nf-core/seqkit/seq/environment.yml @@ -4,4 +4,4 @@ channels: - conda-forge - bioconda dependencies: - - "bioconda::seqkit=2.9.0" + - bioconda::seqkit=2.9.0 diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml index 017c259d..fe48f542 100644 --- a/modules/nf-core/tabix/bgzip/environment.yml +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index ae4fa457..9b926b1f 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -1,3 +1,5 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json channels: - conda-forge - bioconda diff --git a/nextflow_schema.json b/nextflow_schema.json index 61770e5c..80f310bc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -582,7 +582,8 @@ "protein_annotation_interproscan_disableresidueannottsv": { "type": "boolean", "help_text": "This disables the addition of the annotations assigned according to the databases activated to the final `_interproscan.tsv` file. Turning this on will remove the annotations from the final table. It is not recommended to use this option, as it will cause a run failure because the format of the resulting files will no longer be adequate for integration in the final summary tables. Currently, only applicable for AMPcombi2. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--enable-tsv-residue-annot`\n", - "description": "Removes annotations from TSV file." + "description": "Removes annotations from TSV file.", + "fa_icon": "fas fa-eraser" } }, "help_text": "This subworkflow adds additional protein annotations to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow.", From f68d316130bb39be0e28892f3b3eb776298366f6 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 11 Feb 2025 11:01:25 +0100 Subject: [PATCH 140/175] Remove params which shouldn't be changed by users anyway --- conf/modules.config | 6 +++--- nextflow.config | 2 -- nextflow_schema.json | 12 ------------ 3 files changed, 3 insertions(+), 17 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index db94087f..34528cd9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -137,10 +137,10 @@ process { ext.args = [ "--applications ${params.protein_annotation_interproscan_applications}", params.protein_annotation_interproscan_enableprecalc ? '' : '--disable-precalc', - params.protein_annotation_interproscan_enableresidueannot ? '' : '--disable-residue-annot', - params.protein_annotation_interproscan_disableresidueannottsv ? '' : '--enable-tsv-residue-annot', + '--disable-residue-annot', + '--enable-tsv-residue-annot', "--formats tsv" - ].join(' ').trim() + ].join(' ').trim() // Warning: Do not disable the flags "--enable-tsv-residue-annot" and "--formats tsv"! This would cause a run failure because the format of the resulting files would no longer be adequate for parsing by AMPcombi2. } withName: PROKKA { diff --git a/nextflow.config b/nextflow.config index d7e12a50..9d62c15f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -111,8 +111,6 @@ params { protein_annotation_interproscan_db_url = 'https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz' protein_annotation_interproscan_applications = 'PANTHER,ProSiteProfiles,ProSitePatterns,Pfam' protein_annotation_interproscan_enableprecalc = false - protein_annotation_interproscan_enableresidueannot = false - protein_annotation_interproscan_disableresidueannottsv = false // Database downloading options save_db = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 80f310bc..e5674eee 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -572,18 +572,6 @@ "help_text": "This increases the speed of functional annotation with InterProScan by pre-calculating matches found in the UniProtKB, thereby identifying unique matches in the query sequences for faster annotation. By default this is turned off.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `---diasable-precalc`", "description": "Pre-calculates residue mutual matches.", "fa_icon": "fas fa-clock" - }, - "protein_annotation_interproscan_enableresidueannot": { - "type": "boolean", - "help_text": "By default, this flag removes the residue annotation from the final XML and JSON output files, which we do not supply as output files from InterProScan.\n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--disable-residue-annot`", - "description": "Enable residue annotation in XML and JSON files.", - "fa_icon": "fas fa-eraser" - }, - "protein_annotation_interproscan_disableresidueannottsv": { - "type": "boolean", - "help_text": "This disables the addition of the annotations assigned according to the databases activated to the final `_interproscan.tsv` file. Turning this on will remove the annotations from the final table. It is not recommended to use this option, as it will cause a run failure because the format of the resulting files will no longer be adequate for integration in the final summary tables. Currently, only applicable for AMPcombi2. \n\nFor more information about this flag see the tool [documentation](https://interproscan-docs.readthedocs.io/en/latest/HowToRun.html).\n\n> Modifies tool parameter(s):\n> - InterProScan: `--enable-tsv-residue-annot`\n", - "description": "Removes annotations from TSV file.", - "fa_icon": "fas fa-eraser" } }, "help_text": "This subworkflow adds additional protein annotations to all annotated coding regions. Currently, only annotation with InterProScan is integrated in the subworkflow.", From 8b4907e0244a88ecde8da5aaf51fa0d6f51433ea Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 11 Feb 2025 17:33:02 +0100 Subject: [PATCH 141/175] Fix docs (icons, small updates, typos, formatting, links) --- README.md | 11 ++++++----- docs/usage.md | 47 +++++++++++++++++++++----------------------- nextflow_schema.json | 27 ++++++++++++------------- 3 files changed, 41 insertions(+), 44 deletions(-) diff --git a/README.md b/README.md index 7753440d..9fedfa94 100644 --- a/README.md +++ b/README.md @@ -32,11 +32,12 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s 1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/) 2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) 3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) -4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms. -6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) -7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs -8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) +4. Annotation of coding sequences from 3. to obtain protein families and domains with [`InterProScan`](https://github.com/ebi-pf-team/interproscan) +5. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) +6. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms. +7. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) +8. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs +9. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) ![funcscan metro workflow](docs/images/funcscan_metro_workflow.png) diff --git a/docs/usage.md b/docs/usage.md index a5e0b655..920d8f33 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -18,14 +18,15 @@ nextflow run nf-core/funcscan --input samplesheet.csv --outdir -profile This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. -To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic classification, switch them on by adding the respective flag(s) to the command: +To run any of the three screening workflows (AMP, ARG, and/or BGC), taxonomic classification, and/or protein annotation, switch them on by adding the respective flag(s) to the command: - `--run_amp_screening` - `--run_arg_screening` - `--run_bgc_screening` -- `--run_taxa_classification` +- `--run_taxa_classification` (for additional taxonomic annotations) +- `--run_protein_annotation` (for additional protein family and domain annotation) -When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see [parameter documentation](/funcscan/parameters)). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. +When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see [parameter documentation](/funcscan/parameters)). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipeline. Likewise, InterProScan is the only tool for protein sequence annotation. **Example:** You want to run AMP and ARG screening but you don't need the DeepARG tool of the ARG workflow and the Macrel tool of the AMP workflow. Your command would be: @@ -76,7 +77,7 @@ nf-core/funcscan takes FASTA files as input, typically contigs or whole genome s The input samplesheet has to be a comma-separated file (`.csv`) with 2 (`sample`, and `fasta`) or 4 columns (`sample`, `fasta`, `protein`, `gbk`), and a header row as shown in the examples below. -If you already have annotated contigs with peptide sequences and an annotation file in Genbank format (`.gbk.` or `.gbff`), you can supply these to the pipeline using the optional `protein` and `gbk` columns. If these additional columns are supplied, pipeline annotation (i.e. with bakta, prodigal, pyrodigal or prokka) will be skipped and the corresponding annotation files used instead. +If you already have annotated contigs with peptide sequences and an annotation file in Genbank format (`.gbk.` or `.gbff`), you can supply these to the pipeline using the optional `protein` and `gbk` columns. If these additional columns are supplied, pipeline annotation (i.e. with bakta, prodigal, pyrodigal or prokka) will be skipped and your corresponding annotation files used instead. For two columns (without pre-annotated data): @@ -106,7 +107,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p :::danger We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. -For example, ideally BGC screening requires contigs of at least 3,000 bp else downstream tools may crash. +For example, ideally BGC screening requires contigs of at least 3,000 bp, otherwise downstream tools may crash. ::: ## Notes on screening tools, taxonomic and functional classifications @@ -125,7 +126,7 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline The contents of the directory should have files such as `.version` and `.taxonomy` in the top level. -- An MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. +- An MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e. Taxonomy column shows "yes"). By default MMseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid-based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash --taxa_classification_mmseqs_db_id 'Kalamari' @@ -145,19 +146,19 @@ By default, the databases used by InterProScan is set as `PANTHER,ProSiteProfile ### antiSMASH -antiSMASH has a minimum contig parameter, in which only contigs of a certain length (or longer) will be screened. In cases where no hits are found in these, the tool ends successfully without hits. However if no contigs in an input file reach that minimum threshold, the tool will end with a 'failure' code, and cause the pipeline to crash. +antiSMASH has a minimum contig parameter, in which only contigs of a certain length (or longer) will be screened. If no contigs in an input file reach that minimum threshold, the tool will end with a 'failure' code, and cause the pipeline to crash. When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon. :::warning -If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or (for bacteria only!) Bakta. +If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal), or switch to Prodigal or (for bacteria only!) Bakta. ::: ## Databases and reference files Various tools of nf-core/funcscan use databases and reference files to operate. -nf-core/funcscan offers the functionality to auto-download databases for you, and as these databases can be very large, and we suggest to store these files in a central place from where you can reuse them across pipeline runs. +nf-core/funcscan offers the functionality to auto-download databases for you, and as these databases can be very large, we suggest to store these files in a central place from where you can reuse them across pipeline runs. If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_db`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. @@ -233,16 +234,16 @@ wget https://github.com/nf-core/funcscan/raw//bin/ampcombi_dow python3 ampcombi_download.py ``` -In addition to [DRAMP](http://dramp.cpu-bioinfor.org/), two more reference databases can be used to classify the recovered AMPs in the AMP workflow; [APD](https://aps.unmc.edu/) and [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795). Only one database can be used at a time using `--amp_ampcombi_db database_name`. +In addition to [DRAMP](http://dramp.cpu-bioinfor.org/), two more reference databases can be used to classify the recovered AMPs in the AMP workflow; [APD](https://aps.unmc.edu/) and [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795). Only one database can be used at a time using `--amp_ampcombi_db_id `. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://ampcombi.readthedocs.io/en/main/). This can then be passed to the pipeline with: ```bash ---amp_ampcombi_db_dir_path '/// +--amp_ampcombi_db '/// ``` -The contents of the directory should have files such as `*.fasta` and `*.tsv` in the top level; a fasta file and the corresponding table with structural, functional and (if reported) taxonomic classifications. AMPcombi will then generate the corresponding `mmseqs2` directory, in which all binary files are prepared for downstream alignment of the recovered AMPs with [MMseqs2](https://github.com/soedinglab/MMseqs2). These can also be provided by the user by setting up an mmseqs2 compatible database using `mmseqs createdb *.fasta` in a directory called `mmseqs2`. An example file structure for [DRAMP](http://dramp.cpu-bioinfor.org/) used as the reference database: +The contents of the directory should have files such as `*.fasta` and `*.tsv` in the top level; a fasta file and the corresponding table with structural, functional and (if reported) taxonomic classifications. AMPcombi will then generate the corresponding `mmseqs2` directory, in which all binary files are prepared for downstream alignment of the recovered AMPs with [MMseqs2](https://github.com/soedinglab/MMseqs2). These can also be provided by the user by setting up an MMseqs2-compatible database using `mmseqs createdb *.fasta` in a directory called `mmseqs2`. An example file structure for [DRAMP](http://dramp.cpu-bioinfor.org/) used as the reference database: ```bash amp_DRAMP_database/ @@ -260,7 +261,7 @@ amp_DRAMP_database/ ``` :::note{.fa-whale} -For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contains any non amino acid residues by default. +For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contain any non-amino-acid residues by default. ::: :::warning @@ -270,9 +271,9 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu :::tip -- If `--run_protein_annotation` is activated, protein and domain classifications of the coding regions are generated and then used by the `ampcombi2/parsetables` module to create a table for every sample and the complete summary files e.g., `Ampcombi_summary.tsv`. - -In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **no** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP prediction parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for the warning `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.` in the stdout or `.nextflow.log` file. In that case we recommend to lower the AMP prediction thresholds and run more than one AMP prediction tool. +- If `--run_protein_annotation` is activated, protein and domain classifications of the coding regions are generated and then used by the `ampcombi2/parsetables` module to create a table for every sample and afterwards the combined summary files, e.g. `Ampcombi_summary.tsv`. +- In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **no** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP prediction parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for the warning `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.` in the stdout or `.nextflow.log` file. In that case we recommend to lower the AMP prediction thresholds and run more than one AMP prediction tool. +::: ### ABRicate @@ -385,10 +386,7 @@ conda activate deeparg 2. Run `deeparg download_data -o ////` -Or download the files directly from - -1. the [DeepARG FTP site](https://bench.cs.vt.edu/ftp/data/gustavo1/deeparg/database/) -2. the [DeepARG database Zenodo archive](https://zenodo.org/record/8280582) +Or download the files directly from the [DeepARG database Zenodo archive](https://zenodo.org/record/8280582). Note that more recent database versions maybe available from the [ARGMiner service](https://bench.cs.vt.edu/argminer/#/home). @@ -482,7 +480,6 @@ conda activate antismash-lite --bgc_antismash_installdir '/////antismash' ``` -Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). The contents of the database directory should include directories such as `as-js/`, `clusterblast/`, `clustercompare/` etc. in the top level. The contents of the installation directory should include directories such as `common/` `config/` and files such as `custom_typing.py` `custom_typing.pyi` etc. in the top level. @@ -500,7 +497,7 @@ The flag `--save_db` saves the pipeline-downloaded databases in your results dir ### DeepBGC DeepBGC relies on trained models and Pfams to run its analysis. -nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. +nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `/databases/deepbgc/`. Alternatively, you can download the database locally with: @@ -526,9 +523,9 @@ deepbgc_db/ ### InterProScan -[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation` will download and unzip the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/) version 5.72-103.0. The database can be saved in the output directory `/databases/interproscan/` if the `--save_db` is turned on. Note: the huge database download (5.5GB) can take up to 4 hours depending on the bandwidth. +[InterProScan](https://github.com/ebi-pf-team/interproscan) is used to provide more information about the proteins annotated on the contigs. By default, turning on this subworkflow with `--run_protein_annotation` will download and unzip the [InterPro database](http://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/) version 5.72-103.0. The database can be saved in the output directory `/databases/interproscan/` if the `--save_db` is turned on. Note: the huge database download (5.5GB) can take up to 4 hours depending on the bandwidth. -A local version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db `. The directory can be created by running (e.g. for database version 5.67-99.0): +A local version of the database can be supplied to the pipeline by passing the InterProScan database directory to `--protein_annotation_interproscan_db `. The directory can be created by running (e.g. for database version 5.72-103.0): ``` curl -L https://ftp.ebi.ac.uk/pub/software/unix/iprscan/5/5.72-103.0/interproscan-5.72-103.0-64-bit.tar.gz -o interproscan_db/interproscan-5.72-103.0-64-bit.tar.gz @@ -565,7 +562,7 @@ interproscan_db/ ## Updating the pipeline -When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: +When you run the below command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: ```bash nextflow pull nf-core/funcscan diff --git a/nextflow_schema.json b/nextflow_schema.json index e5674eee..4fb7d2af 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -66,7 +66,7 @@ "fa_icon": "fas fa-check-circle" } }, - "fa_icon": "fa fa-list-ol" + "fa_icon": "fa fa-list" }, "taxonomic_classification_general_options": { "title": "Taxonomic classification: general options", @@ -523,8 +523,7 @@ "type": "boolean", "fa_icon": "fa fa-star-of-life", "description": "This forces Pyrodigal to append asterisks (`*`) as stop codon indicators. Do not use when running AMP workflow.", - "help_text": "Some downstream tools like AMPlify cannot process sequences containing non-sequence characters like the stop codon indicator `*`. Thus, this flag is deactivated by default. Activate this flag to revert the behaviour and have Pyrodigal append `*` as stop codon indicator to annotated sequences.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `--no-stop-codon`", - "default": false + "help_text": "Some downstream tools like AMPlify cannot process sequences containing non-sequence characters like the stop codon indicator `*`. Thus, this flag is deactivated by default. Activate this flag to revert the behaviour and have Pyrodigal append `*` as stop codon indicator to annotated sequences.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `--no-stop-codon`" } }, "fa_icon": "fas fa-file-signature" @@ -604,7 +603,7 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fa fa-plus-square" + "fa_icon": "fas fa-plus" }, "amp_ampir": { "title": "AMP: ampir", @@ -633,7 +632,7 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fa fa-plus-square" + "fa_icon": "fas fa-plus" }, "amp_hmmsearch": { "title": "AMP: hmmsearch", @@ -672,7 +671,7 @@ "fa_icon": "fas fa-save" } }, - "fa_icon": "fa fa-plus-square", + "fa_icon": "fas fa-plus", "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n" }, "amp_macrel": { @@ -687,7 +686,7 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fa fa-plus-square" + "fa_icon": "fas fa-plus" }, "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", @@ -785,7 +784,7 @@ "fa_icon": "fas fa-address-card" } }, - "fa_icon": "fa fa-plus-square" + "fa_icon": "fas fa-plus" }, "amp_ampcombi2_cluster": { "title": "AMP: ampcombi2 cluster", @@ -842,7 +841,7 @@ "fa_icon": "fas fa-book-dead" } }, - "fa_icon": "fa fa-plus-square" + "fa_icon": "fas fa-plus" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", @@ -1182,7 +1181,7 @@ "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", "default": "", - "fa_icon": "fa fa-sliders", + "fa_icon": "fas fa-angle-double-right", "properties": { "bgc_mincontiglength": { "type": "integer", @@ -1293,7 +1292,7 @@ "fa_icon": "fas fa-search" } }, - "fa_icon": "fa fa-sliders" + "fa_icon": "fas fa-angle-double-right" }, "bgc_deepbgc": { "title": "BGC: DeepBGC", @@ -1375,7 +1374,7 @@ "help_text": "DeepBGC classification score threshold for assigning classes to BGCs.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--classifier-score`" } }, - "fa_icon": "fa fa-sliders" + "fa_icon": "fas fa-angle-double-right" }, "bgc_gecco": { "title": "BGC: GECCO", @@ -1423,7 +1422,7 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fa fa-sliders" + "fa_icon": "fas fa-angle-double-right" }, "bgc_hmmsearch": { "title": "BGC: hmmsearch", @@ -1462,7 +1461,7 @@ "fa_icon": "fas fa-save" } }, - "fa_icon": "fa fa-sliders" + "fa_icon": "fas fa-angle-double-right" }, "institutional_config_options": { "title": "Institutional config options", From efa164a512d19c53a92b0574a18fbd14800dc62a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 11 Feb 2025 17:39:45 +0100 Subject: [PATCH 142/175] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index e9721f26..8c823cad 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -26,6 +26,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#446](https://github.com/nf-core/funcscan/pull/446) Updated antiSMASH modules to fix apptainer execution. (by @jasmezz and @jfy133) - [#448](https://github.com/nf-core/funcscan/pull/448) Fixed taxonomy merge to work with output from GTDB/SILVA/KALAMARI. (by @darcy220606) - [#447](https://github.com/nf-core/funcscan/pull/447) Added `--annotation_pyrodigal_usespecialstopcharacter` parameter to improve AMPlify screening. (by @jasmezz) +- [#452](https://github.com/nf-core/funcscan/pull/452) Updated all documentation and parameter pages. (by @jasmezz) ### `Dependencies` From 26927ca76ccf012efcc694135c00ff8faf29659f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 11 Feb 2025 17:45:25 +0100 Subject: [PATCH 143/175] Fix linting --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 920d8f33..18e1c710 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -273,7 +273,7 @@ This is due to an incompatibility issue of Prodigal's output `.gbk` file with mu - If `--run_protein_annotation` is activated, protein and domain classifications of the coding regions are generated and then used by the `ampcombi2/parsetables` module to create a table for every sample and afterwards the combined summary files, e.g. `Ampcombi_summary.tsv`. - In some cases when the AMP and the taxonomic classification subworkflows are turned on, it can happen that only summary files per sample are created in the output folder with **no** `Ampcombi_summary.tsv` and `Ampcombi_summary_cluster.tsv` files with no taxonomic classifications merged. This can occur if some AMP prediction parameters are 'too strict' or only one AMP tool is run, which can lead to no AMP hits found in any of the samples or in only one sample. Look out for the warning `[nf-core/funcscan] AMPCOMBI2: 0/1 file passed. Skipping AMPCOMBI2_COMPLETE, AMPCOMBI2_CLUSTER, and TAXONOMY MERGING steps.` in the stdout or `.nextflow.log` file. In that case we recommend to lower the AMP prediction thresholds and run more than one AMP prediction tool. -::: + ::: ### ABRicate From b82d49820f1e0fb36159b233ee0e3f1020b3fcd5 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Wed, 12 Feb 2025 10:30:52 +0000 Subject: [PATCH 144/175] Apply suggestions from code review Co-authored-by: James A. Fellows Yates --- README.md | 2 +- docs/usage.md | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 9fedfa94..6d12d5a9 100644 --- a/README.md +++ b/README.md @@ -32,7 +32,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s 1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/) 2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) 3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) -4. Annotation of coding sequences from 3. to obtain protein families and domains with [`InterProScan`](https://github.com/ebi-pf-team/interproscan) +4. Annotation of coding sequences from 3. to obtain general protein families and domains with [`InterProScan`](https://github.com/ebi-pf-team/interproscan) 5. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) 6. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms. 7. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) diff --git a/docs/usage.md b/docs/usage.md index 18e1c710..0d3800ec 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -23,8 +23,8 @@ To run any of the three screening workflows (AMP, ARG, and/or BGC), taxonomic cl - `--run_amp_screening` - `--run_arg_screening` - `--run_bgc_screening` -- `--run_taxa_classification` (for additional taxonomic annotations) -- `--run_protein_annotation` (for additional protein family and domain annotation) +- `--run_taxa_classification` (for optional additional taxonomic annotations) +- `--run_protein_annotation` (for optional additional protein family and domain annotation) When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see [parameter documentation](/funcscan/parameters)). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipeline. Likewise, InterProScan is the only tool for protein sequence annotation. @@ -126,7 +126,7 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline The contents of the directory should have files such as `.version` and `.taxonomy` in the top level. -- An MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e. Taxonomy column shows "yes"). By default MMseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid-based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. +- An MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e. Taxonomy column shows "yes"). By default MMseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an amino acid-based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash --taxa_classification_mmseqs_db_id 'Kalamari' @@ -261,7 +261,7 @@ amp_DRAMP_database/ ``` :::note{.fa-whale} -For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contain any non-amino-acid residues by default. +For both [DRAMP](http://dramp.cpu-bioinfor.org/) and [APD](https://aps.unmc.edu/), AMPcombi removes entries that contain any non-amino acid residues by default. ::: :::warning From 129a1c15b8f4ada0afd950d307e280f7414a5761 Mon Sep 17 00:00:00 2001 From: "James A. 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    diff --git a/docs/usage.md b/docs/usage.md index b4581b6d..0964dc6a 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -85,9 +85,9 @@ The above pipeline run specified with a params file in yaml format: nextflow run nf-core/funcscan -profile docker -params-file params.yaml ``` -with `params.yaml` containing: +with: -```yaml +```yaml title="params.yaml" input: './samplesheet.csv' outdir: './results/' genome: 'GRCh37' @@ -199,14 +199,6 @@ See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). -## Azure Resource Requests - -To be used with the `azurebatch` profile by specifying the `-profile azurebatch`. -We recommend providing a compute `params.vm_type` of `Standard_D16_v3` VMs by default but these options can be changed if required. - -Note that the choice of VM size depends on your quota and the overall workload during the analysis. -For a thorough list, please refer the [Azure Sizes for virtual machines in Azure](https://docs.microsoft.com/en-us/azure/virtual-machines/sizes). - ## Running in the background Nextflow handles job submissions and supervises the running jobs. The Nextflow process must run until the pipeline is finished. diff --git a/main.nf b/main.nf index 310f8408..98ea263b 100644 --- a/main.nf +++ b/main.nf @@ -9,8 +9,6 @@ ---------------------------------------------------------------------------------------- */ -nextflow.enable.dsl = 2 - /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ IMPORT FUNCTIONS / MODULES / SUBWORKFLOWS / WORKFLOWS @@ -20,7 +18,6 @@ nextflow.enable.dsl = 2 include { FUNCSCAN } from './workflows/funcscan' include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' - include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_funcscan_pipeline' /* @@ -56,10 +53,8 @@ workflow NFCORE_FUNCSCAN { FUNCSCAN ( samplesheet ) - emit: multiqc_report = FUNCSCAN.out.multiqc_report // channel: /path/to/multiqc_report.html - } /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -70,27 +65,24 @@ workflow NFCORE_FUNCSCAN { workflow { main: - // // SUBWORKFLOW: Run initialisation tasks // PIPELINE_INITIALISATION ( params.version, - params.help, params.validate_params, params.monochrome_logs, args, params.outdir, params.input ) - + // // WORKFLOW: Run main workflow // NFCORE_FUNCSCAN ( PIPELINE_INITIALISATION.out.samplesheet ) - // // SUBWORKFLOW: Run completion tasks // diff --git a/modules.json b/modules.json index 33e1e5c7..27f92084 100644 --- a/modules.json +++ b/modules.json @@ -7,12 +7,12 @@ "nf-core": { "fastqc": { "branch": "master", - "git_sha": "285a50500f9e02578d90b3ce6382ea3c30216acd", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] } } @@ -21,17 +21,17 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "d20fb2a9cc3e2835e9d067d1046a63252eb17352", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", + "git_sha": "2fdce49d30c0254f76bc0f13c55c17455c1251ab", "installed_by": ["subworkflows"] }, - "utils_nfvalidation_plugin": { + "utils_nfschema_plugin": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "bbd5a41f4535a8defafe6080e00ea74c45f4f96c", "installed_by": ["subworkflows"] } } diff --git a/modules/nf-core/fastqc/environment.yml b/modules/nf-core/fastqc/environment.yml index 1787b38a..691d4c76 100644 --- a/modules/nf-core/fastqc/environment.yml +++ b/modules/nf-core/fastqc/environment.yml @@ -1,7 +1,5 @@ -name: fastqc channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::fastqc=0.12.1 diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index d79f1c86..d8989f48 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -26,7 +26,10 @@ process FASTQC { def rename_to = old_new_pairs*.join(' ').join(' ') def renamed_files = old_new_pairs.collect{ old_name, new_name -> new_name }.join(' ') - def memory_in_mb = MemoryUnit.of("${task.memory}").toUnit('MB') + // The total amount of allocated RAM by FastQC is equal to the number of threads defined (--threads) time the amount of RAM defined (--memory) + // https://github.com/s-andrews/FastQC/blob/1faeea0412093224d7f6a07f777fad60a5650795/fastqc#L211-L222 + // Dividing the task.memory by task.cpu allows to stick to requested amount of RAM in the label + def memory_in_mb = MemoryUnit.of("${task.memory}").toUnit('MB') / task.cpus // FastQC memory value allowed range (100 - 10000) def fastqc_memory = memory_in_mb > 10000 ? 10000 : (memory_in_mb < 100 ? 100 : memory_in_mb) diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml index ee5507e0..4827da7a 100644 --- a/modules/nf-core/fastqc/meta.yml +++ b/modules/nf-core/fastqc/meta.yml @@ -16,35 +16,44 @@ tools: homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ licence: ["GPL-2.0-only"] + identifier: biotools:fastqc input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - reads: + type: file + description: | + List of input FastQ files of size 1 and 2 for single-end and paired-end data, + respectively. output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - html: - type: file - description: FastQC report - pattern: "*_{fastqc.html}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.html": + type: file + description: FastQC report + pattern: "*_{fastqc.html}" - zip: - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.zip": + type: file + description: FastQC report archive + pattern: "*_{fastqc.zip}" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@drpatelh" - "@grst" diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test index 70edae4d..e9d79a07 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -23,17 +23,14 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. - // looks like this:
    Mon 2 Oct 2023
    test.gz
    - // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 - - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_single") } + { assert process.success }, + // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. + // looks like this:
    Mon 2 Oct 2023
    test.gz
    + // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } @@ -54,16 +51,14 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, - { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, - { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, - { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, - { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_paired") } + { assert process.success }, + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, + { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } @@ -83,13 +78,11 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_interleaved") } + { assert process.success }, + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } @@ -109,13 +102,11 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_bam") } + { assert process.success }, + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } @@ -138,22 +129,20 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, - { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, - { assert process.out.html[0][1][2] ==~ ".*/test_3_fastqc.html" }, - { assert process.out.html[0][1][3] ==~ ".*/test_4_fastqc.html" }, - { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, - { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, - { assert process.out.zip[0][1][2] ==~ ".*/test_3_fastqc.zip" }, - { assert process.out.zip[0][1][3] ==~ ".*/test_4_fastqc.zip" }, - { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][2]).text.contains("File typeConventional base calls") }, - { assert path(process.out.html[0][1][3]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_multiple") } + { assert process.success }, + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.html[0][1][2] ==~ ".*/test_3_fastqc.html" }, + { assert process.out.html[0][1][3] ==~ ".*/test_4_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert process.out.zip[0][1][2] ==~ ".*/test_3_fastqc.zip" }, + { assert process.out.zip[0][1][3] ==~ ".*/test_4_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("File typeConventional base calls") }, + { assert path(process.out.html[0][1][1]).text.contains("File typeConventional base calls") }, + { assert path(process.out.html[0][1][2]).text.contains("File typeConventional base calls") }, + { assert path(process.out.html[0][1][3]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } @@ -173,21 +162,18 @@ nextflow_process { then { assertAll ( - { assert process.success }, - - { assert process.out.html[0][1] ==~ ".*/mysample_fastqc.html" }, - { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, - { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, - - { assert snapshot(process.out.versions).match("fastqc_versions_custom_prefix") } + { assert process.success }, + { assert process.out.html[0][1] ==~ ".*/mysample_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match() } ) } } test("sarscov2 single-end [fastq] - stub") { - options "-stub" - + options "-stub" when { process { """ @@ -201,12 +187,123 @@ nextflow_process { then { assertAll ( - { assert process.success }, - { assert snapshot(process.out.html.collect { file(it[1]).getName() } + - process.out.zip.collect { file(it[1]).getName() } + - process.out.versions ).match("fastqc_stub") } + { assert process.success }, + { assert snapshot(process.out).match() } ) } } + test("sarscov2 paired-end [fastq] - stub") { + + options "-stub" + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("sarscov2 interleaved [fastq] - stub") { + + options "-stub" + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_interleaved.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("sarscov2 paired-end [bam] - stub") { + + options "-stub" + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/bam/test.paired_end.sorted.bam', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("sarscov2 multiple [fastq] - stub") { + + options "-stub" + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("sarscov2 custom_prefix - stub") { + + options "-stub" + when { + process { + """ + input[0] = Channel.of([ + [ id:'mysample', single_end:true ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } } diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap index 86f7c311..d5db3092 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -1,88 +1,392 @@ { - "fastqc_versions_interleaved": { + "sarscov2 custom_prefix": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:40:07.293713" + "timestamp": "2024-07-22T11:02:16.374038" }, - "fastqc_stub": { + "sarscov2 single-end [fastq] - stub": { "content": [ - [ - "test.html", - "test.zip", - "versions.yml:md5,e1cc25ca8af856014824abd842e93978" - ] + { + "0": [ + [ + { + "id": "test", + "single_end": true + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": true + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "test", + "single_end": true + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "test", + "single_end": true + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-22T11:02:24.993809" + }, + "sarscov2 custom_prefix - stub": { + "content": [ + { + "0": [ + [ + { + "id": "mysample", + "single_end": true + }, + "mysample.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "mysample", + "single_end": true + }, + "mysample.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "mysample", + "single_end": true + }, + "mysample.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "mysample", + "single_end": true + }, + "mysample.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:31:01.425198" + "timestamp": "2024-07-22T11:03:10.93942" }, - "fastqc_versions_multiple": { + "sarscov2 interleaved [fastq]": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:40:55.797907" + "timestamp": "2024-07-22T11:01:42.355718" }, - "fastqc_versions_bam": { + "sarscov2 paired-end [bam]": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:40:26.795862" + "timestamp": "2024-07-22T11:01:53.276274" }, - "fastqc_versions_single": { + "sarscov2 multiple [fastq]": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:39:27.043675" + "timestamp": "2024-07-22T11:02:05.527626" }, - "fastqc_versions_paired": { + "sarscov2 paired-end [fastq]": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-22T11:01:31.188871" + }, + "sarscov2 paired-end [fastq] - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-22T11:02:34.273566" + }, + "sarscov2 multiple [fastq] - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:39:47.584191" + "timestamp": "2024-07-22T11:03:02.304411" }, - "fastqc_versions_custom_prefix": { + "sarscov2 single-end [fastq]": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-22T11:01:19.095607" + }, + "sarscov2 interleaved [fastq] - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-22T11:02:44.640184" + }, + "sarscov2 paired-end [bam] - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "html": [ + [ + { + "id": "test", + "single_end": false + }, + "test.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ], + "zip": [ + [ + { + "id": "test", + "single_end": false + }, + "test.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-01-31T17:41:14.576531" + "timestamp": "2024-07-22T11:02:53.550742" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index ca39fb67..f1cd99b0 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -1,7 +1,5 @@ -name: multiqc channels: - conda-forge - bioconda - - defaults dependencies: - - bioconda::multiqc=1.21 + - bioconda::multiqc=1.24.1 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 47ac352f..b9ccebdb 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,14 +3,16 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.21--pyhdfd78af_0' : - 'biocontainers/multiqc:1.21--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.25--pyhdfd78af_0' : + 'biocontainers/multiqc:1.25--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" path(multiqc_config) path(extra_multiqc_config) path(multiqc_logo) + path(replace_names) + path(sample_names) output: path "*multiqc_report.html", emit: report @@ -23,16 +25,22 @@ process MULTIQC { script: def args = task.ext.args ?: '' + def prefix = task.ext.prefix ? "--filename ${task.ext.prefix}.html" : '' def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' - def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' + def logo = multiqc_logo ? "--cl-config 'custom_logo: \"${multiqc_logo}\"'" : '' + def replace = replace_names ? "--replace-names ${replace_names}" : '' + def samples = sample_names ? "--sample-names ${sample_names}" : '' """ multiqc \\ --force \\ $args \\ $config \\ + $prefix \\ $extra_config \\ $logo \\ + $replace \\ + $samples \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index 45a9bc35..b16c1879 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,5 +1,6 @@ name: multiqc -description: Aggregate results from bioinformatics analyses across many samples into a single report +description: Aggregate results from bioinformatics analyses across many samples into + a single report keywords: - QC - bioinformatics tools @@ -12,40 +13,59 @@ tools: homepage: https://multiqc.info/ documentation: https://multiqc.info/docs/ licence: ["GPL-3.0-or-later"] + identifier: biotools:multiqc input: - - multiqc_files: - type: file - description: | - List of reports / files recognised by MultiQC, for example the html and zip output of FastQC - - multiqc_config: - type: file - description: Optional config yml for MultiQC - pattern: "*.{yml,yaml}" - - extra_multiqc_config: - type: file - description: Second optional config yml for MultiQC. Will override common sections in multiqc_config. - pattern: "*.{yml,yaml}" - - multiqc_logo: - type: file - description: Optional logo file for MultiQC - pattern: "*.{png}" + - - multiqc_files: + type: file + description: | + List of reports / files recognised by MultiQC, for example the html and zip output of FastQC + - - multiqc_config: + type: file + description: Optional config yml for MultiQC + pattern: "*.{yml,yaml}" + - - extra_multiqc_config: + type: file + description: Second optional config yml for MultiQC. Will override common sections + in multiqc_config. + pattern: "*.{yml,yaml}" + - - multiqc_logo: + type: file + description: Optional logo file for MultiQC + pattern: "*.{png}" + - - replace_names: + type: file + description: | + Optional two-column sample renaming file. First column a set of + patterns, second column a set of corresponding replacements. Passed via + MultiQC's `--replace-names` option. + pattern: "*.{tsv}" + - - sample_names: + type: file + description: | + Optional TSV file with headers, passed to the MultiQC --sample_names + argument. + pattern: "*.{tsv}" output: - report: - type: file - description: MultiQC report file - pattern: "multiqc_report.html" + - "*multiqc_report.html": + type: file + description: MultiQC report file + pattern: "multiqc_report.html" - data: - type: directory - description: MultiQC data dir - pattern: "multiqc_data" + - "*_data": + type: directory + description: MultiQC data dir + pattern: "multiqc_data" - plots: - type: file - description: Plots created by MultiQC - pattern: "*_data" + - "*_plots": + type: file + description: Plots created by MultiQC + pattern: "*_data" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@abhi18av" - "@bunop" diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index f1c4242e..33316a7d 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -8,6 +8,8 @@ nextflow_process { tag "modules_nfcore" tag "multiqc" + config "./nextflow.config" + test("sarscov2 single-end [fastqc]") { when { @@ -17,6 +19,8 @@ nextflow_process { input[1] = [] input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } @@ -41,6 +45,8 @@ nextflow_process { input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } @@ -66,6 +72,8 @@ nextflow_process { input[1] = [] input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index bfebd802..b779e469 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:48:55.657331" + "timestamp": "2024-07-10T12:41:34.562023" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:49.071937" + "timestamp": "2024-07-10T11:27:11.933869532" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:25.457567" + "timestamp": "2024-07-10T11:26:56.709849369" } -} \ No newline at end of file +} diff --git a/modules/nf-core/multiqc/tests/nextflow.config b/modules/nf-core/multiqc/tests/nextflow.config new file mode 100644 index 00000000..c537a6a3 --- /dev/null +++ b/modules/nf-core/multiqc/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: 'MULTIQC' { + ext.prefix = null + } +} diff --git a/nextflow.config b/nextflow.config index d8b2fb67..c6216936 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,7 +16,6 @@ params { genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false - // MultiQC options multiqc_config = null multiqc_title = null @@ -33,48 +32,26 @@ params { monochrome_logs = false hook_url = null help = false + help_full = false + show_hidden = false version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' - // Config options config_profile_name = null config_profile_description = null + custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" config_profile_contact = null config_profile_url = null - - // Max resource options - // Defaults only, expecting to be overwritten - max_memory = '128.GB' - max_cpus = 16 - max_time = '240.h' - // Schema validation default options - validationFailUnrecognisedParams = false - validationLenientMode = false - validationSchemaIgnoreParams = 'genomes,igenomes_base' - validationShowHiddenParams = false - validate_params = true - + validate_params = true + } // Load base.config by default for all pipelines includeConfig 'conf/base.config' -// Load nf-core custom profiles from different Institutions -try { - includeConfig "${params.custom_config_base}/nfcore_custom.config" -} catch (Exception e) { - System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") -} - -// Load nf-core/funcscan custom profiles from different institutions. -try { - includeConfig "${params.custom_config_base}/pipeline/funcscan.config" -} catch (Exception e) { - System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") -} profiles { debug { dumpHashes = true @@ -89,7 +66,7 @@ profiles { podman.enabled = false shifter.enabled = false charliecloud.enabled = false - conda.channels = ['conda-forge', 'bioconda', 'defaults'] + conda.channels = ['conda-forge', 'bioconda'] apptainer.enabled = false } mamba { @@ -178,25 +155,23 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } -// Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile -// Will not be used unless Apptainer / Docker / Podman / Singularity are enabled -// Set to your registry if you have a mirror of containers -apptainer.registry = 'quay.io' -docker.registry = 'quay.io' -podman.registry = 'quay.io' -singularity.registry = 'quay.io' +// Load nf-core custom profiles from different Institutions +includeConfig !System.getenv('NXF_OFFLINE') && params.custom_config_base ? "${params.custom_config_base}/nfcore_custom.config" : "/dev/null" -// Nextflow plugins -plugins { - id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet -} +// Load nf-core/funcscan custom profiles from different institutions. +// TODO nf-core: Optionally, you can add a pipeline-specific nf-core config at https://github.com/nf-core/configs +// includeConfig !System.getenv('NXF_OFFLINE') && params.custom_config_base ? "${params.custom_config_base}/pipeline/funcscan.config" : "/dev/null" +// Set default registry for Apptainer, Docker, Podman, Charliecloud and Singularity independent of -profile +// Will not be used unless Apptainer / Docker / Podman / Charliecloud / Singularity are enabled +// Set to your registry if you have a mirror of containers +apptainer.registry = 'quay.io' +docker.registry = 'quay.io' +podman.registry = 'quay.io' +singularity.registry = 'quay.io' +charliecloud.registry = 'quay.io' // Load igenomes.config if required -if (!params.igenomes_ignore) { - includeConfig 'conf/igenomes.config' -} else { - params.genomes = [:] -} +includeConfig !params.igenomes_ignore ? 'conf/igenomes.config' : 'conf/igenomes_ignored.config' // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. @@ -208,8 +183,15 @@ env { JULIA_DEPOT_PATH = "/usr/local/share/julia" } -// Capture exit codes from upstream processes when piping -process.shell = ['/bin/bash', '-euo', 'pipefail'] +// Set bash options +process.shell = """\ +bash + +set -e # Exit if a tool returns a non-zero status/exit code +set -u # Treat unset variables and parameters as an error +set -o pipefail # Returns the status of the last command to exit with a non-zero status or zero if all successfully execute +set -C # No clobber - prevent output redirection from overwriting files. +""" // Disable process selector warnings by default. Use debug profile to enable warnings. nextflow.enable.configProcessNamesValidation = false @@ -238,43 +220,47 @@ manifest { homePage = 'https://github.com/nf-core/funcscan' description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' - nextflowVersion = '!>=23.04.0' - version = '1.2.0dev' + nextflowVersion = '!>=24.04.2' + version = '2.1.0dev' doi = '' } -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' +// Nextflow plugins +plugins { + id 'nf-schema@2.1.1' // Validation of pipeline parameters and creation of an input channel from a sample sheet +} + +validation { + defaultIgnoreParams = ["genomes"] + help { + enabled = true + command = "nextflow run $manifest.name -profile --input samplesheet.csv --outdir " + fullParameter = "help_full" + showHiddenParameter = "show_hidden" + beforeText = """ +-\033[2m----------------------------------------------------\033[0m- + \033[0;32m,--.\033[0;30m/\033[0;32m,-.\033[0m +\033[0;34m ___ __ __ __ ___ \033[0;32m/,-._.--~\'\033[0m +\033[0;34m |\\ | |__ __ / ` / \\ |__) |__ \033[0;33m} {\033[0m +\033[0;34m | \\| | \\__, \\__/ | \\ |___ \033[0;32m\\`-._,-`-,\033[0m + \033[0;32m`._,._,\'\033[0m +\033[0;35m ${manifest.name} ${manifest.version}\033[0m +-\033[2m----------------------------------------------------\033[0m- +""" + afterText = """${manifest.doi ? "* The pipeline\n" : ""}${manifest.doi.tokenize(",").collect { " https://doi.org/${it.trim().replace('https://doi.org/','')}"}.join("\n")}${manifest.doi ? "\n" : ""} +* The nf-core framework + https://doi.org/10.1038/s41587-020-0439-x -// Function to ensure that resource requirements don't go beyond -// a maximum limit -def check_max(obj, type) { - if (type == 'memory') { - try { - if (obj.compareTo(params.max_memory as nextflow.util.MemoryUnit) == 1) - return params.max_memory as nextflow.util.MemoryUnit - else - return obj - } catch (all) { - println " ### ERROR ### Max memory '${params.max_memory}' is not valid! Using default value: $obj" - return obj - } - } else if (type == 'time') { - try { - if (obj.compareTo(params.max_time as nextflow.util.Duration) == 1) - return params.max_time as nextflow.util.Duration - else - return obj - } catch (all) { - println " ### ERROR ### Max time '${params.max_time}' is not valid! Using default value: $obj" - return obj - } - } else if (type == 'cpus') { - try { - return Math.min( obj, params.max_cpus as int ) - } catch (all) { - println " ### ERROR ### Max cpus '${params.max_cpus}' is not valid! Using default value: $obj" - return obj - } +* Software dependencies + https://github.com/${manifest.name}/blob/master/CITATIONS.md +""" + } + summary { + beforeText = validation.help.beforeText + afterText = validation.help.afterText } } + +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' + diff --git a/nextflow_schema.json b/nextflow_schema.json index 7aab9ce6..e536a9d2 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1,10 +1,10 @@ { - "$schema": "http://json-schema.org/draft-07/schema", + "$schema": "https://json-schema.org/draft/2020-12/schema", "$id": "https://raw.githubusercontent.com/nf-core/funcscan/master/nextflow_schema.json", "title": "nf-core/funcscan pipeline parameters", "description": "Pipeline for screening for functional components of assembled contigs", "type": "object", - "definitions": { + "$defs": { "input_output_options": { "title": "Input/output options", "type": "object", @@ -71,6 +71,14 @@ "fa_icon": "fas fa-ban", "hidden": true, "help_text": "Do not load `igenomes.config` when running the pipeline. You may choose this option if you observe clashes between custom parameters and those supplied in `igenomes.config`." + }, + "igenomes_base": { + "type": "string", + "format": "directory-path", + "description": "The base path to the igenomes reference files", + "fa_icon": "fas fa-ban", + "hidden": true, + "default": "s3://ngi-igenomes/igenomes/" } } }, @@ -122,41 +130,6 @@ } } }, - "max_job_request_options": { - "title": "Max job request options", - "type": "object", - "fa_icon": "fab fa-acquisitions-incorporated", - "description": "Set the top limit for requested resources for any single job.", - "help_text": "If you are running on a smaller system, a pipeline step requesting more resources than are available may cause the Nextflow to stop the run with an error. These options allow you to cap the maximum resources requested by any single job so that the pipeline will run on your system.\n\nNote that you can not _increase_ the resources requested by any job using these options. For that you will need your own configuration file. See [the nf-core website](https://nf-co.re/usage/configuration) for details.", - "properties": { - "max_cpus": { - "type": "integer", - "description": "Maximum number of CPUs that can be requested for any single job.", - "default": 16, - "fa_icon": "fas fa-microchip", - "hidden": true, - "help_text": "Use to set an upper-limit for the CPU requirement for each process. Should be an integer e.g. `--max_cpus 1`" - }, - "max_memory": { - "type": "string", - "description": "Maximum amount of memory that can be requested for any single job.", - "default": "128.GB", - "fa_icon": "fas fa-memory", - "pattern": "^\\d+(\\.\\d+)?\\.?\\s*(K|M|G|T)?B$", - "hidden": true, - "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" - }, - "max_time": { - "type": "string", - "description": "Maximum amount of time that can be requested for any single job.", - "default": "240.h", - "fa_icon": "far fa-clock", - "pattern": "^(\\d+\\.?\\s*(s|m|h|d|day)\\s*)+$", - "hidden": true, - "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" - } - } - }, "generic_options": { "title": "Generic options", "type": "object", @@ -164,12 +137,6 @@ "description": "Less common options for the pipeline, typically set in a config file.", "help_text": "These options are common to all nf-core pipelines and allow you to customise some of the core preferences for how the pipeline runs.\n\nTypically these options would be set in a Nextflow config file loaded for all pipeline runs, such as `~/.nextflow/config`.", "properties": { - "help": { - "type": "boolean", - "description": "Display help text.", - "fa_icon": "fas fa-question-circle", - "hidden": true - }, "version": { "type": "boolean", "description": "Display version and exit.", @@ -245,27 +212,6 @@ "fa_icon": "fas fa-check-square", "hidden": true }, - "validationShowHiddenParams": { - "type": "boolean", - "fa_icon": "far fa-eye-slash", - "description": "Show all params when using `--help`", - "hidden": true, - "help_text": "By default, parameters set as _hidden_ in the schema are not shown on the command line when a user runs with `--help`. Specifying this option will tell the pipeline to show all parameters." - }, - "validationFailUnrecognisedParams": { - "type": "boolean", - "fa_icon": "far fa-check-circle", - "description": "Validation of parameters fails when an unrecognised parameter is found.", - "hidden": true, - "help_text": "By default, when an unrecognised parameter is found, it returns a warinig." - }, - "validationLenientMode": { - "type": "boolean", - "fa_icon": "far fa-check-circle", - "description": "Validation of parameters in lenient more.", - "hidden": true, - "help_text": "Allows string values that are parseable as numbers or booleans. For further information see [JSONSchema docs](https://github.com/everit-org/json-schema#lenient-mode)." - }, "pipelines_testdata_base_path": { "type": "string", "fa_icon": "far fa-check-circle", @@ -278,19 +224,16 @@ }, "allOf": [ { - "$ref": "#/definitions/input_output_options" - }, - { - "$ref": "#/definitions/reference_genome_options" + "$ref": "#/$defs/input_output_options" }, { - "$ref": "#/definitions/institutional_config_options" + "$ref": "#/$defs/reference_genome_options" }, { - "$ref": "#/definitions/max_job_request_options" + "$ref": "#/$defs/institutional_config_options" }, { - "$ref": "#/definitions/generic_options" + "$ref": "#/$defs/generic_options" } ] } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5523e4c8..2f940c68 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -8,17 +8,14 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { UTILS_NFVALIDATION_PLUGIN } from '../../nf-core/utils_nfvalidation_plugin' -include { paramsSummaryMap } from 'plugin/nf-validation' -include { fromSamplesheet } from 'plugin/nf-validation' -include { UTILS_NEXTFLOW_PIPELINE } from '../../nf-core/utils_nextflow_pipeline' +include { UTILS_NFSCHEMA_PLUGIN } from '../../nf-core/utils_nfschema_plugin' +include { paramsSummaryMap } from 'plugin/nf-schema' +include { samplesheetToList } from 'plugin/nf-schema' include { completionEmail } from '../../nf-core/utils_nfcore_pipeline' include { completionSummary } from '../../nf-core/utils_nfcore_pipeline' -include { dashedLine } from '../../nf-core/utils_nfcore_pipeline' -include { nfCoreLogo } from '../../nf-core/utils_nfcore_pipeline' include { imNotification } from '../../nf-core/utils_nfcore_pipeline' include { UTILS_NFCORE_PIPELINE } from '../../nf-core/utils_nfcore_pipeline' -include { workflowCitation } from '../../nf-core/utils_nfcore_pipeline' +include { UTILS_NEXTFLOW_PIPELINE } from '../../nf-core/utils_nextflow_pipeline' /* ======================================================================================== @@ -30,7 +27,6 @@ workflow PIPELINE_INITIALISATION { take: version // boolean: Display version and exit - help // boolean: Display help text validate_params // boolean: Boolean whether to validate parameters against the schema at runtime monochrome_logs // boolean: Do not use coloured log outputs nextflow_cli_args // array: List of positional nextflow CLI args @@ -51,20 +47,16 @@ workflow PIPELINE_INITIALISATION { workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 ) + // // Validate parameters and generate parameter summary to stdout // - pre_help_text = nfCoreLogo(monochrome_logs) - post_help_text = '\n' + workflowCitation() + '\n' + dashedLine(monochrome_logs) - def String workflow_command = "nextflow run ${workflow.manifest.name} -profile --input samplesheet.csv --outdir " - UTILS_NFVALIDATION_PLUGIN ( - help, - workflow_command, - pre_help_text, - post_help_text, + UTILS_NFSCHEMA_PLUGIN ( + workflow, validate_params, - "nextflow_schema.json" + null ) + // // Check config provided to the pipeline @@ -80,8 +72,9 @@ workflow PIPELINE_INITIALISATION { // // Create channel from input file provided through params.input // + Channel - .fromSamplesheet("input") + .fromList(samplesheetToList(params.input, "${projectDir}/assets/schema_input.json")) .map { meta, fastq_1, fastq_2 -> if (!fastq_2) { @@ -91,8 +84,8 @@ workflow PIPELINE_INITIALISATION { } } .groupTuple() - .map { - validateInputSamplesheet(it) + .map { samplesheet -> + validateInputSamplesheet(samplesheet) } .map { meta, fastqs -> @@ -117,13 +110,13 @@ workflow PIPELINE_COMPLETION { email // string: email address email_on_fail // string: email address sent on pipeline failure plaintext_email // boolean: Send plain-text email instead of HTML + outdir // path: Path to output directory where results will be published monochrome_logs // boolean: Disable ANSI colour codes in log output hook_url // string: hook URL for notifications multiqc_report // string: Path to MultiQC report main: - summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") // @@ -131,11 +124,18 @@ workflow PIPELINE_COMPLETION { // workflow.onComplete { if (email || email_on_fail) { - completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs, multiqc_report.toList()) + completionEmail( + summary_params, + email, + email_on_fail, + plaintext_email, + outdir, + monochrome_logs, + multiqc_report.toList() + ) } completionSummary(monochrome_logs) - if (hook_url) { imNotification(summary_params, hook_url) } @@ -165,7 +165,7 @@ def validateInputSamplesheet(input) { def (metas, fastqs) = input[1..2] // Check that multiple runs of the same sample are of the same datatype i.e. single-end / paired-end - def endedness_ok = metas.collect{ it.single_end }.unique().size == 1 + def endedness_ok = metas.collect{ meta -> meta.single_end }.unique().size == 1 if (!endedness_ok) { error("Please check input samplesheet -> Multiple runs of a sample must be of the same datatype i.e. single-end or paired-end: ${metas[0].id}") } @@ -197,7 +197,6 @@ def genomeExistsError() { error(error_string) } } - // // Generate methods description for MultiQC // @@ -239,8 +238,10 @@ def methodsDescriptionText(mqc_methods_yaml) { // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers // Removing ` ` since the manifest.doi is a string and not a proper list def temp_doi_ref = "" - String[] manifest_doi = meta.manifest_map.doi.tokenize(",") - for (String doi_ref: manifest_doi) temp_doi_ref += "(doi:     ${doi_ref.replace("https://doi.org/", "").replace(" ", "")}), " + def manifest_doi = meta.manifest_map.doi.tokenize(",") + manifest_doi.each { doi_ref -> + temp_doi_ref += "(doi: ${doi_ref.replace("https://doi.org/", "").replace(" ", "")}), " + } meta["doi_text"] = temp_doi_ref.substring(0, temp_doi_ref.length() - 2) } else meta["doi_text"] = "" meta["nodoi_text"] = meta.manifest_map.doi ? "" : "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " @@ -261,3 +262,4 @@ def methodsDescriptionText(mqc_methods_yaml) { return description_html.toString() } + diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf index ac31f28f..28e32b20 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -2,10 +2,6 @@ // Subworkflow with functionality that may be useful for any Nextflow pipeline // -import org.yaml.snakeyaml.Yaml -import groovy.json.JsonOutput -import nextflow.extension.FilesEx - /* ======================================================================================== SUBWORKFLOW DEFINITION @@ -58,7 +54,7 @@ workflow UTILS_NEXTFLOW_PIPELINE { // Generate version string // def getWorkflowVersion() { - String version_string = "" + def version_string = "" as String if (workflow.manifest.version) { def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' version_string += "${prefix_v}${workflow.manifest.version}" @@ -79,10 +75,10 @@ def dumpParametersToJSON(outdir) { def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') def filename = "params_${timestamp}.json" def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") - def jsonStr = JsonOutput.toJson(params) - temp_pf.text = JsonOutput.prettyPrint(jsonStr) + def jsonStr = groovy.json.JsonOutput.toJson(params) + temp_pf.text = groovy.json.JsonOutput.prettyPrint(jsonStr) - FilesEx.copyTo(temp_pf.toPath(), "${outdir}/pipeline_info/params_${timestamp}.json") + nextflow.extension.FilesEx.copyTo(temp_pf.toPath(), "${outdir}/pipeline_info/params_${timestamp}.json") temp_pf.delete() } @@ -90,7 +86,7 @@ def dumpParametersToJSON(outdir) { // When running with -profile conda, warn if channels have not been set-up appropriately // def checkCondaChannels() { - Yaml parser = new Yaml() + def parser = new org.yaml.snakeyaml.Yaml() def channels = [] try { def config = parser.load("conda config --show channels".execute().text) @@ -102,14 +98,16 @@ def checkCondaChannels() { // Check that all channels are present // This channel list is ordered by required channel priority. - def required_channels_in_order = ['conda-forge', 'bioconda', 'defaults'] + def required_channels_in_order = ['conda-forge', 'bioconda'] def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean // Check that they are in the right order def channel_priority_violation = false - def n = required_channels_in_order.size() - for (int i = 0; i < n - 1; i++) { - channel_priority_violation |= !(channels.indexOf(required_channels_in_order[i]) < channels.indexOf(required_channels_in_order[i+1])) + + required_channels_in_order.eachWithIndex { channel, index -> + if (index < required_channels_in_order.size() - 1) { + channel_priority_violation |= !(channels.indexOf(channel) < channels.indexOf(required_channels_in_order[index+1])) + } } if (channels_missing | channel_priority_violation) { diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config index d0a926bf..a09572e5 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config @@ -3,7 +3,7 @@ manifest { author = """nf-core""" homePage = 'https://127.0.0.1' description = """Dummy pipeline""" - nextflowVersion = '!>=23.04.0' + nextflowVersion = '!>=23.04.0' version = '9.9.9' doi = 'https://doi.org/10.5281/zenodo.5070524' } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index 14558c39..cbd8495b 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -2,9 +2,6 @@ // Subworkflow with utility functions specific to the nf-core pipeline template // -import org.yaml.snakeyaml.Yaml -import nextflow.extension.FilesEx - /* ======================================================================================== SUBWORKFLOW DEFINITION @@ -34,7 +31,7 @@ workflow UTILS_NFCORE_PIPELINE { // Warn if a -profile or Nextflow config has not been provided to run the pipeline // def checkConfigProvided() { - valid_config = true + def valid_config = true as Boolean if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + @@ -66,11 +63,13 @@ def checkProfileProvided(nextflow_cli_args) { // def workflowCitation() { def temp_doi_ref = "" - String[] manifest_doi = workflow.manifest.doi.tokenize(",") + def manifest_doi = workflow.manifest.doi.tokenize(",") // Using a loop to handle multiple DOIs // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers // Removing ` ` since the manifest.doi is a string and not a proper list - for (String doi_ref: manifest_doi) temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" + manifest_doi.each { doi_ref -> + temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" + } return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + temp_doi_ref + "\n" + @@ -84,7 +83,7 @@ def workflowCitation() { // Generate workflow version string // def getWorkflowVersion() { - String version_string = "" + def version_string = "" as String if (workflow.manifest.version) { def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' version_string += "${prefix_v}${workflow.manifest.version}" @@ -102,8 +101,8 @@ def getWorkflowVersion() { // Get software versions for pipeline // def processVersionsFromYAML(yaml_file) { - Yaml yaml = new Yaml() - versions = yaml.load(yaml_file).collectEntries { k, v -> [ k.tokenize(':')[-1], v ] } + def yaml = new org.yaml.snakeyaml.Yaml() + def versions = yaml.load(yaml_file).collectEntries { k, v -> [ k.tokenize(':')[-1], v ] } return yaml.dumpAsMap(versions).trim() } @@ -124,7 +123,7 @@ def workflowVersionToYAML() { def softwareVersionsToYAML(ch_versions) { return ch_versions .unique() - .map { processVersionsFromYAML(it) } + .map { version -> processVersionsFromYAML(version) } .unique() .mix(Channel.of(workflowVersionToYAML())) } @@ -134,19 +133,19 @@ def softwareVersionsToYAML(ch_versions) { // def paramsSummaryMultiqc(summary_params) { def summary_section = '' - for (group in summary_params.keySet()) { + summary_params.keySet().each { group -> def group_params = summary_params.get(group) // This gets the parameters of that particular group if (group_params) { summary_section += "

    $group

    \n" summary_section += "
    \n" - for (param in group_params.keySet()) { + group_params.keySet().sort().each { param -> summary_section += "
    $param
    ${group_params.get(param) ?: 'N/A'}
    \n" } summary_section += "
    \n" } } - String yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" + def yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" as String yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" @@ -161,7 +160,7 @@ def paramsSummaryMultiqc(summary_params) { // nf-core logo // def nfCoreLogo(monochrome_logs=true) { - Map colors = logColours(monochrome_logs) + def colors = logColours(monochrome_logs) as Map String.format( """\n ${dashedLine(monochrome_logs)} @@ -180,7 +179,7 @@ def nfCoreLogo(monochrome_logs=true) { // Return dashed line // def dashedLine(monochrome_logs=true) { - Map colors = logColours(monochrome_logs) + def colors = logColours(monochrome_logs) as Map return "-${colors.dim}----------------------------------------------------${colors.reset}-" } @@ -188,7 +187,7 @@ def dashedLine(monochrome_logs=true) { // ANSII colours used for terminal logging // def logColours(monochrome_logs=true) { - Map colorcodes = [:] + def colorcodes = [:] as Map // Reset / Meta colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" @@ -287,7 +286,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi } def summary = [:] - for (group in summary_params.keySet()) { + summary_params.keySet().sort().each { group -> summary << summary_params[group] } @@ -344,10 +343,10 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi def sendmail_html = sendmail_template.toString() // Send the HTML e-mail - Map colors = logColours(monochrome_logs) + def colors = logColours(monochrome_logs) as Map if (email_address) { try { - if (plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + if (plaintext_email) { throw new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') } // Try to send HTML e-mail using sendmail def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") sendmail_tf.withWriter { w -> w << sendmail_html } @@ -364,13 +363,13 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi // Write summary e-mail HTML to a file def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") output_hf.withWriter { w -> w << email_html } - FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html"); + nextflow.extension.FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html"); output_hf.delete() // Write summary e-mail TXT to a file def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") output_tf.withWriter { w -> w << email_txt } - FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt"); + nextflow.extension.FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt"); output_tf.delete() } @@ -378,7 +377,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi // Print pipeline summary on completion // def completionSummary(monochrome_logs=true) { - Map colors = logColours(monochrome_logs) + def colors = logColours(monochrome_logs) as Map if (workflow.success) { if (workflow.stats.ignoredCount == 0) { log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" @@ -395,7 +394,7 @@ def completionSummary(monochrome_logs=true) { // def imNotification(summary_params, hook_url) { def summary = [:] - for (group in summary_params.keySet()) { + summary_params.keySet().sort().each { group -> summary << summary_params[group] } diff --git a/subworkflows/nf-core/utils_nfschema_plugin/main.nf b/subworkflows/nf-core/utils_nfschema_plugin/main.nf new file mode 100644 index 00000000..4994303e --- /dev/null +++ b/subworkflows/nf-core/utils_nfschema_plugin/main.nf @@ -0,0 +1,46 @@ +// +// Subworkflow that uses the nf-schema plugin to validate parameters and render the parameter summary +// + +include { paramsSummaryLog } from 'plugin/nf-schema' +include { validateParameters } from 'plugin/nf-schema' + +workflow UTILS_NFSCHEMA_PLUGIN { + + take: + input_workflow // workflow: the workflow object used by nf-schema to get metadata from the workflow + validate_params // boolean: validate the parameters + parameters_schema // string: path to the parameters JSON schema. + // this has to be the same as the schema given to `validation.parametersSchema` + // when this input is empty it will automatically use the configured schema or + // "${projectDir}/nextflow_schema.json" as default. This input should not be empty + // for meta pipelines + + main: + + // + // Print parameter summary to stdout. This will display the parameters + // that differ from the default given in the JSON schema + // + if(parameters_schema) { + log.info paramsSummaryLog(input_workflow, parameters_schema:parameters_schema) + } else { + log.info paramsSummaryLog(input_workflow) + } + + // + // Validate the parameters using nextflow_schema.json or the schema + // given via the validation.parametersSchema configuration option + // + if(validate_params) { + if(parameters_schema) { + validateParameters(parameters_schema:parameters_schema) + } else { + validateParameters() + } + } + + emit: + dummy_emit = true +} + diff --git a/subworkflows/nf-core/utils_nfschema_plugin/meta.yml b/subworkflows/nf-core/utils_nfschema_plugin/meta.yml new file mode 100644 index 00000000..f7d9f028 --- /dev/null +++ b/subworkflows/nf-core/utils_nfschema_plugin/meta.yml @@ -0,0 +1,35 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "utils_nfschema_plugin" +description: Run nf-schema to validate parameters and create a summary of changed parameters +keywords: + - validation + - JSON schema + - plugin + - parameters + - summary +components: [] +input: + - input_workflow: + type: object + description: | + The workflow object of the used pipeline. + This object contains meta data used to create the params summary log + - validate_params: + type: boolean + description: Validate the parameters and error if invalid. + - parameters_schema: + type: string + description: | + Path to the parameters JSON schema. + This has to be the same as the schema given to the `validation.parametersSchema` config + option. When this input is empty it will automatically use the configured schema or + "${projectDir}/nextflow_schema.json" as default. The schema should not be given in this way + for meta pipelines. +output: + - dummy_emit: + type: boolean + description: Dummy emit to make nf-core subworkflows lint happy +authors: + - "@nvnieuwk" +maintainers: + - "@nvnieuwk" diff --git a/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test new file mode 100644 index 00000000..842dc432 --- /dev/null +++ b/subworkflows/nf-core/utils_nfschema_plugin/tests/main.nf.test @@ -0,0 +1,117 @@ +nextflow_workflow { + + name "Test Subworkflow UTILS_NFSCHEMA_PLUGIN" + script "../main.nf" + workflow "UTILS_NFSCHEMA_PLUGIN" + + tag "subworkflows" + tag "subworkflows_nfcore" + tag "subworkflows/utils_nfschema_plugin" + tag "plugin/nf-schema" + + config "./nextflow.config" + + test("Should run nothing") { + + when { + + params { + test_data = '' + } + + workflow { + """ + validate_params = false + input[0] = workflow + input[1] = validate_params + input[2] = "" + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should validate params") { + + when { + + params { + test_data = '' + outdir = 1 + } + + workflow { + """ + validate_params = true + input[0] = workflow + input[1] = validate_params + input[2] = "" + """ + } + } + + then { + assertAll( + { assert workflow.failed }, + { assert workflow.stdout.any { it.contains('ERROR ~ Validation of pipeline parameters failed!') } } + ) + } + } + + test("Should run nothing - custom schema") { + + when { + + params { + test_data = '' + } + + workflow { + """ + validate_params = false + input[0] = workflow + input[1] = validate_params + input[2] = "${projectDir}/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json" + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should validate params - custom schema") { + + when { + + params { + test_data = '' + outdir = 1 + } + + workflow { + """ + validate_params = true + input[0] = workflow + input[1] = validate_params + input[2] = "${projectDir}/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json" + """ + } + } + + then { + assertAll( + { assert workflow.failed }, + { assert workflow.stdout.any { it.contains('ERROR ~ Validation of pipeline parameters failed!') } } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow.config b/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow.config new file mode 100644 index 00000000..0907ac58 --- /dev/null +++ b/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow.config @@ -0,0 +1,8 @@ +plugins { + id "nf-schema@2.1.0" +} + +validation { + parametersSchema = "${projectDir}/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json" + monochromeLogs = true +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json b/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json similarity index 95% rename from subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json rename to subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json index 7626c1c9..331e0d2f 100644 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json +++ b/subworkflows/nf-core/utils_nfschema_plugin/tests/nextflow_schema.json @@ -1,10 +1,10 @@ { - "$schema": "http://json-schema.org/draft-07/schema", + "$schema": "https://json-schema.org/draft/2020-12/schema", "$id": "https://raw.githubusercontent.com/./master/nextflow_schema.json", "title": ". pipeline parameters", "description": "", "type": "object", - "definitions": { + "$defs": { "input_output_options": { "title": "Input/output options", "type": "object", @@ -87,10 +87,10 @@ }, "allOf": [ { - "$ref": "#/definitions/input_output_options" + "$ref": "#/$defs/input_output_options" }, { - "$ref": "#/definitions/generic_options" + "$ref": "#/$defs/generic_options" } ] } diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf b/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf deleted file mode 100644 index 2585b65d..00000000 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf +++ /dev/null @@ -1,62 +0,0 @@ -// -// Subworkflow that uses the nf-validation plugin to render help text and parameter summary -// - -/* -======================================================================================== - IMPORT NF-VALIDATION PLUGIN -======================================================================================== -*/ - -include { paramsHelp } from 'plugin/nf-validation' -include { paramsSummaryLog } from 'plugin/nf-validation' -include { validateParameters } from 'plugin/nf-validation' - -/* -======================================================================================== - SUBWORKFLOW DEFINITION -======================================================================================== -*/ - -workflow UTILS_NFVALIDATION_PLUGIN { - - take: - print_help // boolean: print help - workflow_command // string: default commmand used to run pipeline - pre_help_text // string: string to be printed before help text and summary log - post_help_text // string: string to be printed after help text and summary log - validate_params // boolean: validate parameters - schema_filename // path: JSON schema file, null to use default value - - main: - - log.debug "Using schema file: ${schema_filename}" - - // Default values for strings - pre_help_text = pre_help_text ?: '' - post_help_text = post_help_text ?: '' - workflow_command = workflow_command ?: '' - - // - // Print help message if needed - // - if (print_help) { - log.info pre_help_text + paramsHelp(workflow_command, parameters_schema: schema_filename) + post_help_text - System.exit(0) - } - - // - // Print parameter summary to stdout - // - log.info pre_help_text + paramsSummaryLog(workflow, parameters_schema: schema_filename) + post_help_text - - // - // Validate parameters relative to the parameter JSON schema - // - if (validate_params){ - validateParameters(parameters_schema: schema_filename) - } - - emit: - dummy_emit = true -} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml deleted file mode 100644 index 3d4a6b04..00000000 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml +++ /dev/null @@ -1,44 +0,0 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json -name: "UTILS_NFVALIDATION_PLUGIN" -description: Use nf-validation to initiate and validate a pipeline -keywords: - - utility - - pipeline - - initialise - - validation -components: [] -input: - - print_help: - type: boolean - description: | - Print help message and exit - - workflow_command: - type: string - description: | - The command to run the workflow e.g. "nextflow run main.nf" - - pre_help_text: - type: string - description: | - Text to print before the help message - - post_help_text: - type: string - description: | - Text to print after the help message - - validate_params: - type: boolean - description: | - Validate the parameters and error if invalid. - - schema_filename: - type: string - description: | - The filename of the schema to validate against. -output: - - dummy_emit: - type: boolean - description: | - Dummy emit to make nf-core subworkflows lint happy -authors: - - "@adamrtalbot" -maintainers: - - "@adamrtalbot" - - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test deleted file mode 100644 index 5784a33f..00000000 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test +++ /dev/null @@ -1,200 +0,0 @@ -nextflow_workflow { - - name "Test Workflow UTILS_NFVALIDATION_PLUGIN" - script "../main.nf" - workflow "UTILS_NFVALIDATION_PLUGIN" - tag "subworkflows" - tag "subworkflows_nfcore" - tag "plugin/nf-validation" - tag "'plugin/nf-validation'" - tag "utils_nfvalidation_plugin" - tag "subworkflows/utils_nfvalidation_plugin" - - test("Should run nothing") { - - when { - - params { - monochrome_logs = true - test_data = '' - } - - workflow { - """ - help = false - workflow_command = null - pre_help_text = null - post_help_text = null - validate_params = false - schema_filename = "$moduleTestDir/nextflow_schema.json" - - input[0] = help - input[1] = workflow_command - input[2] = pre_help_text - input[3] = post_help_text - input[4] = validate_params - input[5] = schema_filename - """ - } - } - - then { - assertAll( - { assert workflow.success } - ) - } - } - - test("Should run help") { - - - when { - - params { - monochrome_logs = true - test_data = '' - } - workflow { - """ - help = true - workflow_command = null - pre_help_text = null - post_help_text = null - validate_params = false - schema_filename = "$moduleTestDir/nextflow_schema.json" - - input[0] = help - input[1] = workflow_command - input[2] = pre_help_text - input[3] = post_help_text - input[4] = validate_params - input[5] = schema_filename - """ - } - } - - then { - assertAll( - { assert workflow.success }, - { assert workflow.exitStatus == 0 }, - { assert workflow.stdout.any { it.contains('Input/output options') } }, - { assert workflow.stdout.any { it.contains('--outdir') } } - ) - } - } - - test("Should run help with command") { - - when { - - params { - monochrome_logs = true - test_data = '' - } - workflow { - """ - help = true - workflow_command = "nextflow run noorg/doesntexist" - pre_help_text = null - post_help_text = null - validate_params = false - schema_filename = "$moduleTestDir/nextflow_schema.json" - - input[0] = help - input[1] = workflow_command - input[2] = pre_help_text - input[3] = post_help_text - input[4] = validate_params - input[5] = schema_filename - """ - } - } - - then { - assertAll( - { assert workflow.success }, - { assert workflow.exitStatus == 0 }, - { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, - { assert workflow.stdout.any { it.contains('Input/output options') } }, - { assert workflow.stdout.any { it.contains('--outdir') } } - ) - } - } - - test("Should run help with extra text") { - - - when { - - params { - monochrome_logs = true - test_data = '' - } - workflow { - """ - help = true - workflow_command = "nextflow run noorg/doesntexist" - pre_help_text = "pre-help-text" - post_help_text = "post-help-text" - validate_params = false - schema_filename = "$moduleTestDir/nextflow_schema.json" - - input[0] = help - input[1] = workflow_command - input[2] = pre_help_text - input[3] = post_help_text - input[4] = validate_params - input[5] = schema_filename - """ - } - } - - then { - assertAll( - { assert workflow.success }, - { assert workflow.exitStatus == 0 }, - { assert workflow.stdout.any { it.contains('pre-help-text') } }, - { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, - { assert workflow.stdout.any { it.contains('Input/output options') } }, - { assert workflow.stdout.any { it.contains('--outdir') } }, - { assert workflow.stdout.any { it.contains('post-help-text') } } - ) - } - } - - test("Should validate params") { - - when { - - params { - monochrome_logs = true - test_data = '' - outdir = 1 - } - workflow { - """ - help = false - workflow_command = null - pre_help_text = null - post_help_text = null - validate_params = true - schema_filename = "$moduleTestDir/nextflow_schema.json" - - input[0] = help - input[1] = workflow_command - input[2] = pre_help_text - input[3] = post_help_text - input[4] = validate_params - input[5] = schema_filename - """ - } - } - - then { - assertAll( - { assert workflow.failed }, - { assert workflow.stdout.any { it.contains('ERROR ~ ERROR: Validation of pipeline parameters failed!') } } - ) - } - } -} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml deleted file mode 100644 index 60b1cfff..00000000 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -subworkflows/utils_nfvalidation_plugin: - - subworkflows/nf-core/utils_nfvalidation_plugin/** diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 7c478655..95aa43f7 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -3,10 +3,9 @@ IMPORT MODULES / SUBWORKFLOWS / FUNCTIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ - include { FASTQC } from '../modules/nf-core/fastqc/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { paramsSummaryMap } from 'plugin/nf-validation' +include { paramsSummaryMap } from 'plugin/nf-schema' include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' @@ -21,12 +20,10 @@ workflow FUNCSCAN { take: ch_samplesheet // channel: samplesheet read in from --input - main: ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - // // MODULE: Run FastQC // @@ -42,11 +39,12 @@ workflow FUNCSCAN { softwareVersionsToYAML(ch_versions) .collectFile( storeDir: "${params.outdir}/pipeline_info", - name: 'nf_core_pipeline_software_mqc_versions.yml', + name: 'nf_core_' + 'pipeline_software_' + 'mqc_' + 'versions.yml', sort: true, newLine: true ).set { ch_collated_versions } + // // MODULE: MultiQC // @@ -59,18 +57,19 @@ workflow FUNCSCAN { Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() + summary_params = paramsSummaryMap( workflow, parameters_schema: "nextflow_schema.json") ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) - + ch_multiqc_files = ch_multiqc_files.mix( + ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) ch_methods_description = Channel.value( methodsDescriptionText(ch_multiqc_custom_methods_description)) - ch_multiqc_files = ch_multiqc_files.mix( - ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) ch_multiqc_files = ch_multiqc_files.mix( ch_methods_description.collectFile( @@ -83,12 +82,14 @@ workflow FUNCSCAN { ch_multiqc_files.collect(), ch_multiqc_config.toList(), ch_multiqc_custom_config.toList(), - ch_multiqc_logo.toList() + ch_multiqc_logo.toList(), + [], + [] ) - emit: - multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html + emit:multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html versions = ch_versions // channel: [ path(versions.yml) ] + } /* From 01c5e490d95b1de54286e1024ece4c4e6c29ba67 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 9 Oct 2024 11:05:17 +0000 Subject: [PATCH 003/175] Template update for nf-core/tools version 3.0.1 --- .editorconfig | 4 - .github/CONTRIBUTING.md | 2 +- .github/workflows/awsfulltest.yml | 6 +- .github/workflows/linting.yml | 4 +- .nf-core.yml | 2 +- .prettierignore | 1 - docs/output.md | 1 - modules.json | 6 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 26 +- nextflow.config | 8 +- .../utils_nfcore_funcscan_pipeline/main.nf | 12 +- .../nf-core/utils_nextflow_pipeline/main.nf | 46 ++- .../nf-core/utils_nfcore_pipeline/main.nf | 279 ++++++++++-------- 15 files changed, 209 insertions(+), 194 deletions(-) diff --git a/.editorconfig b/.editorconfig index e1058815..72dda289 100644 --- a/.editorconfig +++ b/.editorconfig @@ -11,7 +11,6 @@ indent_style = space [*.{md,yml,yaml,html,css,scss,js}] indent_size = 2 - # These files are edited and tested upstream in nf-core/modules [/modules/nf-core/**] charset = unset @@ -26,12 +25,9 @@ insert_final_newline = unset trim_trailing_whitespace = unset indent_style = unset - - [/assets/email*] indent_size = unset - # ignore python and markdown [*.{py,md}] indent_style = unset diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 867f8876..8f39e21b 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -90,7 +90,7 @@ Once there, use `nf-core pipelines schema build` to add to `nextflow_schema.json ### Default processes resource requirements -Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. +Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/main/nf_core/pipeline-template/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. The process resources can be passed on to the tool dynamically within the process with the `${task.cpus}` and `${task.memory}` variables in the `script:` block. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 7d1f54ce..cb53debf 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,16 +14,18 @@ on: jobs: run-platform: name: Run AWS full tests - if: github.repository == 'nf-core/funcscan' && github.event.review.state == 'approved' + # run only if the PR is approved by at least 2 reviewers and against the master branch or manually triggered + if: github.repository == 'nf-core/funcscan' && github.event.review.state == 'approved' && github.event.pull_request.base.ref == 'master' || github.event_name == 'workflow_dispatch' runs-on: ubuntu-latest steps: - uses: octokit/request-action@v2.x id: check_approvals with: - route: GET /repos/${{ github.repository }}/pulls/${{ github.event.review.number }}/reviews + route: GET /repos/${{ github.repository }}/pulls/${{ github.event.pull_request.number }}/reviews env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - id: test_variables + if: github.event_name != 'workflow_dispatch' run: | JSON_RESPONSE='${{ steps.check_approvals.outputs.data }}' CURRENT_APPROVALS_COUNT=$(echo $JSON_RESPONSE | jq -c '[.[] | select(.state | contains("APPROVED")) ] | length') diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index b882838a..a502573c 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -42,10 +42,10 @@ jobs: architecture: "x64" - name: read .nf-core.yml - uses: pietrobolcato/action-read-yaml@1.0.0 + uses: pietrobolcato/action-read-yaml@1.1.0 id: read_yml with: - config: ${{ github.workspace }}/.nf-core.yaml + config: ${{ github.workspace }}/.nf-core.yml - name: Install dependencies run: | diff --git a/.nf-core.yml b/.nf-core.yml index 98117c52..908c03d5 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,7 +1,7 @@ bump_version: null lint: actions_ci: false -nf_core_version: 3.0.0 +nf_core_version: 3.0.1 org_path: null repository_type: pipeline template: diff --git a/.prettierignore b/.prettierignore index 610e5069..437d763d 100644 --- a/.prettierignore +++ b/.prettierignore @@ -1,4 +1,3 @@ - email_template.html adaptivecard.json slackreport.json diff --git a/docs/output.md b/docs/output.md index 642c4ff9..875a444a 100644 --- a/docs/output.md +++ b/docs/output.md @@ -14,7 +14,6 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d - [FastQC](#fastqc) - Raw read QC - [MultiQC](#multiqc) - Aggregate report describing results and QC from the whole pipeline - - [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution ### FastQC diff --git a/modules.json b/modules.json index 27f92084..e046cc65 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", + "git_sha": "b8d36829fa84b6e404364abff787e8b07f6d058c", "installed_by": ["modules"] } } @@ -21,12 +21,12 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "d20fb2a9cc3e2835e9d067d1046a63252eb17352", + "git_sha": "9d05360da397692321d377b6102d2fb22507c6ef", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "2fdce49d30c0254f76bc0f13c55c17455c1251ab", + "git_sha": "772684d9d66f37b650c8ba5146ac1ee3ecba2acb", "installed_by": ["subworkflows"] }, "utils_nfschema_plugin": { diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index f1cd99b0..6f5b867b 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -2,4 +2,4 @@ channels: - conda-forge - bioconda dependencies: - - bioconda::multiqc=1.24.1 + - bioconda::multiqc=1.25.1 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index b9ccebdb..9724d2f3 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.25--pyhdfd78af_0' : - 'biocontainers/multiqc:1.25--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.25.1--pyhdfd78af_0' : + 'biocontainers/multiqc:1.25.1--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index b779e469..2fcbb5ff 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" + "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.4" }, - "timestamp": "2024-07-10T12:41:34.562023" + "timestamp": "2024-10-02T17:51:46.317523" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" + "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.4" }, - "timestamp": "2024-07-10T11:27:11.933869532" + "timestamp": "2024-10-02T17:52:20.680978" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,8c8724363a5efe0c6f43ab34faa57efd" + "versions.yml:md5,41f391dcedce7f93ca188f3a3ffa0916" ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.4" }, - "timestamp": "2024-07-10T11:26:56.709849369" + "timestamp": "2024-10-02T17:52:09.185842" } -} +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index c6216936..a59a284f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -12,10 +12,12 @@ params { // TODO nf-core: Specify your pipeline's command line flags // Input options input = null + // References genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false + // MultiQC options multiqc_config = null multiqc_title = null @@ -36,6 +38,7 @@ params { show_hidden = false version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' + // Config options config_profile_name = null config_profile_description = null @@ -44,9 +47,9 @@ params { custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" config_profile_contact = null config_profile_url = null + // Schema validation default options validate_params = true - } // Load base.config by default for all pipelines @@ -161,6 +164,7 @@ includeConfig !System.getenv('NXF_OFFLINE') && params.custom_config_base ? "${pa // Load nf-core/funcscan custom profiles from different institutions. // TODO nf-core: Optionally, you can add a pipeline-specific nf-core config at https://github.com/nf-core/configs // includeConfig !System.getenv('NXF_OFFLINE') && params.custom_config_base ? "${params.custom_config_base}/pipeline/funcscan.config" : "/dev/null" + // Set default registry for Apptainer, Docker, Podman, Charliecloud and Singularity independent of -profile // Will not be used unless Apptainer / Docker / Podman / Charliecloud / Singularity are enabled // Set to your registry if you have a mirror of containers @@ -172,6 +176,7 @@ charliecloud.registry = 'quay.io' // Load igenomes.config if required includeConfig !params.igenomes_ignore ? 'conf/igenomes.config' : 'conf/igenomes_ignored.config' + // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. @@ -263,4 +268,3 @@ validation { // Load modules.config for DSL2 module specific options includeConfig 'conf/modules.config' - diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 2f940c68..8063833b 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -18,9 +18,9 @@ include { UTILS_NFCORE_PIPELINE } from '../../nf-core/utils_nfcore_pipeline' include { UTILS_NEXTFLOW_PIPELINE } from '../../nf-core/utils_nextflow_pipeline' /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW TO INITIALISE PIPELINE -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow PIPELINE_INITIALISATION { @@ -99,9 +99,9 @@ workflow PIPELINE_INITIALISATION { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW FOR PIPELINE COMPLETION -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow PIPELINE_COMPLETION { @@ -147,9 +147,9 @@ workflow PIPELINE_COMPLETION { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ FUNCTIONS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // // Check and validate pipeline parameters diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf index 28e32b20..2b0dc67a 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -3,13 +3,12 @@ // /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW DEFINITION -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow UTILS_NEXTFLOW_PIPELINE { - take: print_version // boolean: print version dump_parameters // boolean: dump parameters @@ -22,7 +21,7 @@ workflow UTILS_NEXTFLOW_PIPELINE { // Print workflow version and exit on --version // if (print_version) { - log.info "${workflow.manifest.name} ${getWorkflowVersion()}" + log.info("${workflow.manifest.name} ${getWorkflowVersion()}") System.exit(0) } @@ -45,9 +44,9 @@ workflow UTILS_NEXTFLOW_PIPELINE { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ FUNCTIONS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -72,11 +71,11 @@ def getWorkflowVersion() { // Dump pipeline parameters to a JSON file // def dumpParametersToJSON(outdir) { - def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') - def filename = "params_${timestamp}.json" - def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") - def jsonStr = groovy.json.JsonOutput.toJson(params) - temp_pf.text = groovy.json.JsonOutput.prettyPrint(jsonStr) + def timestamp = new java.util.Date().format('yyyy-MM-dd_HH-mm-ss') + def filename = "params_${timestamp}.json" + def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") + def jsonStr = groovy.json.JsonOutput.toJson(params) + temp_pf.text = groovy.json.JsonOutput.prettyPrint(jsonStr) nextflow.extension.FilesEx.copyTo(temp_pf.toPath(), "${outdir}/pipeline_info/params_${timestamp}.json") temp_pf.delete() @@ -91,9 +90,14 @@ def checkCondaChannels() { try { def config = parser.load("conda config --show channels".execute().text) channels = config.channels - } catch(NullPointerException | IOException e) { - log.warn "Could not verify conda channel configuration." - return + } + catch (NullPointerException e) { + log.warn("Could not verify conda channel configuration.") + return null + } + catch (IOException e) { + log.warn("Could not verify conda channel configuration.") + return null } // Check that all channels are present @@ -106,19 +110,13 @@ def checkCondaChannels() { required_channels_in_order.eachWithIndex { channel, index -> if (index < required_channels_in_order.size() - 1) { - channel_priority_violation |= !(channels.indexOf(channel) < channels.indexOf(required_channels_in_order[index+1])) + channel_priority_violation |= !(channels.indexOf(channel) < channels.indexOf(required_channels_in_order[index + 1])) } } if (channels_missing | channel_priority_violation) { - log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + - " There is a problem with your Conda configuration!\n\n" + - " You will need to set-up the conda-forge and bioconda channels correctly.\n" + - " Please refer to https://bioconda.github.io/\n" + - " The observed channel order is \n" + - " ${channels}\n" + - " but the following channel order is required:\n" + - " ${required_channels_in_order}\n" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + log.warn( + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " There is a problem with your Conda configuration!\n\n" + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + " Please refer to https://bioconda.github.io/\n" + " The observed channel order is \n" + " ${channels}\n" + " but the following channel order is required:\n" + " ${required_channels_in_order}\n" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + ) } } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index cbd8495b..b78273ca 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -3,13 +3,12 @@ // /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW DEFINITION -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow UTILS_NFCORE_PIPELINE { - take: nextflow_cli_args @@ -22,9 +21,9 @@ workflow UTILS_NFCORE_PIPELINE { } /* -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ FUNCTIONS -======================================================================================== +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -33,12 +32,9 @@ workflow UTILS_NFCORE_PIPELINE { def checkConfigProvided() { def valid_config = true as Boolean if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { - log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + - "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + - " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + - " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + - " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + - "Please refer to the quick start section and usage docs for the pipeline.\n " + log.warn( + "[${workflow.manifest.name}] You are attempting to run the pipeline without any custom configuration!\n\n" + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + "Please refer to the quick start section and usage docs for the pipeline.\n " + ) valid_config = false } return valid_config @@ -49,12 +45,14 @@ def checkConfigProvided() { // def checkProfileProvided(nextflow_cli_args) { if (workflow.profile.endsWith(',')) { - error "The `-profile` option cannot end with a trailing comma, please remove it and re-run the pipeline!\n" + - "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + error( + "The `-profile` option cannot end with a trailing comma, please remove it and re-run the pipeline!\n" + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + ) } if (nextflow_cli_args[0]) { - log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${nextflow_cli_args[0]}` has been detected.\n" + - "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + log.warn( + "nf-core pipelines do not accept positional arguments. The positional argument `${nextflow_cli_args[0]}` has been detected.\n" + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + ) } } @@ -70,13 +68,7 @@ def workflowCitation() { manifest_doi.each { doi_ref -> temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" } - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + - "* The pipeline\n" + - temp_doi_ref + "\n" + - "* The nf-core framework\n" + - " https://doi.org/10.1038/s41587-020-0439-x\n\n" + - "* Software dependencies\n" + - " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" + return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" } // @@ -102,7 +94,7 @@ def getWorkflowVersion() { // def processVersionsFromYAML(yaml_file) { def yaml = new org.yaml.snakeyaml.Yaml() - def versions = yaml.load(yaml_file).collectEntries { k, v -> [ k.tokenize(':')[-1], v ] } + def versions = yaml.load(yaml_file).collectEntries { k, v -> [k.tokenize(':')[-1], v] } return yaml.dumpAsMap(versions).trim() } @@ -112,8 +104,8 @@ def processVersionsFromYAML(yaml_file) { def workflowVersionToYAML() { return """ Workflow: - $workflow.manifest.name: ${getWorkflowVersion()} - Nextflow: $workflow.nextflow.version + ${workflow.manifest.name}: ${getWorkflowVersion()} + Nextflow: ${workflow.nextflow.version} """.stripIndent().trim() } @@ -121,11 +113,7 @@ def workflowVersionToYAML() { // Get channel of software versions used in pipeline in YAML format // def softwareVersionsToYAML(ch_versions) { - return ch_versions - .unique() - .map { version -> processVersionsFromYAML(version) } - .unique() - .mix(Channel.of(workflowVersionToYAML())) + return ch_versions.unique().map { version -> processVersionsFromYAML(version) }.unique().mix(Channel.of(workflowVersionToYAML())) } // @@ -133,25 +121,31 @@ def softwareVersionsToYAML(ch_versions) { // def paramsSummaryMultiqc(summary_params) { def summary_section = '' - summary_params.keySet().each { group -> - def group_params = summary_params.get(group) // This gets the parameters of that particular group - if (group_params) { - summary_section += "

    $group

    \n" - summary_section += "
    \n" - group_params.keySet().sort().each { param -> - summary_section += "
    $param
    ${group_params.get(param) ?: 'N/A'}
    \n" + summary_params + .keySet() + .each { group -> + def group_params = summary_params.get(group) + // This gets the parameters of that particular group + if (group_params) { + summary_section += "

    ${group}

    \n" + summary_section += "
    \n" + group_params + .keySet() + .sort() + .each { param -> + summary_section += "
    ${param}
    ${group_params.get(param) ?: 'N/A'}
    \n" + } + summary_section += "
    \n" } - summary_section += "
    \n" } - } - def yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" as String - yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" - yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" - yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" - yaml_file_text += "plot_type: 'html'\n" - yaml_file_text += "data: |\n" - yaml_file_text += "${summary_section}" + def yaml_file_text = "id: '${workflow.manifest.name.replace('/', '-')}-summary'\n" as String + yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" + yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" + yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" + yaml_file_text += "plot_type: 'html'\n" + yaml_file_text += "data: |\n" + yaml_file_text += "${summary_section}" return yaml_file_text } @@ -199,54 +193,54 @@ def logColours(monochrome_logs=true) { colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" // Regular Colors - colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" - colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" - colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" - colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" - colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" - colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" - colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" - colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" // Bold - colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" - colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" - colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" - colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" - colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" - colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" - colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" - colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" + colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" + colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" + colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" + colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" + colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" + colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" + colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" + colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" // Underline - colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" - colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" - colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" - colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" - colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" - colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" - colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" - colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" + colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" + colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" + colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" + colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" + colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" + colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" + colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" + colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" // High Intensity - colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" - colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" - colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" - colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" - colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" - colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" - colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" - colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" + colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" + colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" + colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" + colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" + colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" + colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" + colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" + colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" // Bold High Intensity - colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" - colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" - colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" - colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" - colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" - colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" - colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" - colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" + colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" + colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" + colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" + colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" + colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" + colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" + colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" return colorcodes } @@ -261,14 +255,15 @@ def attachMultiqcReport(multiqc_report) { mqc_report = multiqc_report.getVal() if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { if (mqc_report.size() > 1) { - log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" + log.warn("[${workflow.manifest.name}] Found multiple reports from process 'MULTIQC', will use only one") } mqc_report = mqc_report[0] } } - } catch (all) { + } + catch (Exception all) { if (multiqc_report) { - log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" + log.warn("[${workflow.manifest.name}] Could not attach MultiQC report to summary email") } } return mqc_report @@ -280,26 +275,35 @@ def attachMultiqcReport(multiqc_report) { def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs=true, multiqc_report=null) { // Set up the e-mail variables - def subject = "[$workflow.manifest.name] Successful: $workflow.runName" + def subject = "[${workflow.manifest.name}] Successful: ${workflow.runName}" if (!workflow.success) { - subject = "[$workflow.manifest.name] FAILED: $workflow.runName" + subject = "[${workflow.manifest.name}] FAILED: ${workflow.runName}" } def summary = [:] - summary_params.keySet().sort().each { group -> - summary << summary_params[group] - } + summary_params + .keySet() + .sort() + .each { group -> + summary << summary_params[group] + } def misc_fields = [:] misc_fields['Date Started'] = workflow.start misc_fields['Date Completed'] = workflow.complete misc_fields['Pipeline script file path'] = workflow.scriptFile misc_fields['Pipeline script hash ID'] = workflow.scriptId - if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository - if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId - if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision - misc_fields['Nextflow Version'] = workflow.nextflow.version - misc_fields['Nextflow Build'] = workflow.nextflow.build + if (workflow.repository) { + misc_fields['Pipeline repository Git URL'] = workflow.repository + } + if (workflow.commitId) { + misc_fields['Pipeline repository Git Commit'] = workflow.commitId + } + if (workflow.revision) { + misc_fields['Pipeline Git branch/tag'] = workflow.revision + } + misc_fields['Nextflow Version'] = workflow.nextflow.version + misc_fields['Nextflow Build'] = workflow.nextflow.build misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp def email_fields = [:] @@ -337,7 +341,7 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi // Render the sendmail template def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] + def smail_fields = [email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes()] def sf = new File("${workflow.projectDir}/assets/sendmail_template.txt") def sendmail_template = engine.createTemplate(sf).make(smail_fields) def sendmail_html = sendmail_template.toString() @@ -346,30 +350,32 @@ def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdi def colors = logColours(monochrome_logs) as Map if (email_address) { try { - if (plaintext_email) { throw new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') } + if (plaintext_email) { +new org.codehaus.groovy.GroovyException('Send plaintext e-mail, not HTML') } // Try to send HTML e-mail using sendmail def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") sendmail_tf.withWriter { w -> w << sendmail_html } - [ 'sendmail', '-t' ].execute() << sendmail_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" - } catch (all) { + ['sendmail', '-t'].execute() << sendmail_html + log.info("-${colors.purple}[${workflow.manifest.name}]${colors.green} Sent summary e-mail to ${email_address} (sendmail)-") + } + catch (Exception all) { // Catch failures and try with plaintext - def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + def mail_cmd = ['mail', '-s', subject, '--content-type=text/html', email_address] mail_cmd.execute() << email_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" + log.info("-${colors.purple}[${workflow.manifest.name}]${colors.green} Sent summary e-mail to ${email_address} (mail)-") } } // Write summary e-mail HTML to a file def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") output_hf.withWriter { w -> w << email_html } - nextflow.extension.FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html"); + nextflow.extension.FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html") output_hf.delete() // Write summary e-mail TXT to a file def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") output_tf.withWriter { w -> w << email_txt } - nextflow.extension.FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt"); + nextflow.extension.FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt") output_tf.delete() } @@ -380,12 +386,14 @@ def completionSummary(monochrome_logs=true) { def colors = logColours(monochrome_logs) as Map if (workflow.success) { if (workflow.stats.ignoredCount == 0) { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" + log.info("-${colors.purple}[${workflow.manifest.name}]${colors.green} Pipeline completed successfully${colors.reset}-") + } + else { + log.info("-${colors.purple}[${workflow.manifest.name}]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-") } - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" + } + else { + log.info("-${colors.purple}[${workflow.manifest.name}]${colors.red} Pipeline completed with errors${colors.reset}-") } } @@ -394,21 +402,30 @@ def completionSummary(monochrome_logs=true) { // def imNotification(summary_params, hook_url) { def summary = [:] - summary_params.keySet().sort().each { group -> - summary << summary_params[group] - } + summary_params + .keySet() + .sort() + .each { group -> + summary << summary_params[group] + } def misc_fields = [:] - misc_fields['start'] = workflow.start - misc_fields['complete'] = workflow.complete - misc_fields['scriptfile'] = workflow.scriptFile - misc_fields['scriptid'] = workflow.scriptId - if (workflow.repository) misc_fields['repository'] = workflow.repository - if (workflow.commitId) misc_fields['commitid'] = workflow.commitId - if (workflow.revision) misc_fields['revision'] = workflow.revision - misc_fields['nxf_version'] = workflow.nextflow.version - misc_fields['nxf_build'] = workflow.nextflow.build - misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp + misc_fields['start'] = workflow.start + misc_fields['complete'] = workflow.complete + misc_fields['scriptfile'] = workflow.scriptFile + misc_fields['scriptid'] = workflow.scriptId + if (workflow.repository) { + misc_fields['repository'] = workflow.repository + } + if (workflow.commitId) { + misc_fields['commitid'] = workflow.commitId + } + if (workflow.revision) { + misc_fields['revision'] = workflow.revision + } + misc_fields['nxf_version'] = workflow.nextflow.version + misc_fields['nxf_build'] = workflow.nextflow.build + misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp def msg_fields = [:] msg_fields['version'] = getWorkflowVersion() @@ -433,13 +450,13 @@ def imNotification(summary_params, hook_url) { def json_message = json_template.toString() // POST - def post = new URL(hook_url).openConnection(); + def post = new URL(hook_url).openConnection() post.setRequestMethod("POST") post.setDoOutput(true) post.setRequestProperty("Content-Type", "application/json") - post.getOutputStream().write(json_message.getBytes("UTF-8")); - def postRC = post.getResponseCode(); - if (! postRC.equals(200)) { - log.warn(post.getErrorStream().getText()); + post.getOutputStream().write(json_message.getBytes("UTF-8")) + def postRC = post.getResponseCode() + if (!postRC.equals(200)) { + log.warn(post.getErrorStream().getText()) } } From 10b698e1dad663446a20903e1c6a96ccfa02287c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 11 Oct 2024 12:34:14 +0000 Subject: [PATCH 004/175] Template update for nf-core/tools version 3.0.2 --- .github/workflows/ci.yml | 60 +++++++++++++------ .../workflows/template_version_comment.yml | 21 ++++--- .gitignore | 1 + .nf-core.yml | 2 +- main.nf | 2 +- modules.json | 6 +- modules/nf-core/multiqc/main.nf | 2 +- nextflow.config | 4 +- .../utils_nfcore_funcscan_pipeline/main.nf | 4 +- .../nf-core/utils_nextflow_pipeline/main.nf | 30 +++++----- .../nf-core/utils_nfcore_pipeline/main.nf | 10 ++-- workflows/funcscan.nf | 2 - 12 files changed, 86 insertions(+), 58 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c29a55c3..e6930d68 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -11,6 +11,8 @@ on: env: NXF_ANSI_LOG: false + NXF_SINGULARITY_CACHEDIR: ${{ github.workspace }}/.singularity + NXF_SINGULARITY_LIBRARYDIR: ${{ github.workspace }}/.singularity concurrency: group: "${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}" @@ -18,7 +20,7 @@ concurrency: jobs: test: - name: Run pipeline with test data + name: "Run pipeline with test data (${{ matrix.NXF_VER }} | ${{ matrix.test_name }} | ${{ matrix.profile }})" # Only run on push if this is the nf-core dev branch (merged PRs) if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" runs-on: ubuntu-latest @@ -27,33 +29,57 @@ jobs: NXF_VER: - "24.04.2" - "latest-everything" + profile: + - "conda" + - "docker" + - "singularity" + test_name: + - "test" + isMaster: + - ${{ github.base_ref == 'master' }} + # Exclude conda and singularity on dev + exclude: + - isMaster: false + profile: "conda" + - isMaster: false + profile: "singularity" steps: - name: Check out pipeline code uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - - name: Install Nextflow + - name: Set up Nextflow uses: nf-core/setup-nextflow@v2 with: version: "${{ matrix.NXF_VER }}" - - name: Disk space cleanup - uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + - name: Set up Apptainer + if: matrix.profile == 'singularity' + uses: eWaterCycle/setup-apptainer@main - - name: Run pipeline with test data (docker) - # TODO nf-core: You can customise CI pipeline run tests as required - # For example: adding multiple test runs with different parameters - # Remember that you can parallelise this by using strategy.matrix + - name: Set up Singularity + if: matrix.profile == 'singularity' run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results + mkdir -p $NXF_SINGULARITY_CACHEDIR + mkdir -p $NXF_SINGULARITY_LIBRARYDIR + + - name: Set up Miniconda + if: matrix.profile == 'conda' + uses: conda-incubator/setup-miniconda@a4260408e20b96e80095f42ff7f1a15b27dd94ca # v3 + with: + miniconda-version: "latest" + auto-update-conda: true + conda-solver: libmamba + channels: conda-forge,bioconda - - name: Run pipeline with test data (singularity) - # TODO nf-core: You can customise CI pipeline run tests as required + - name: Set up Conda + if: matrix.profile == 'conda' run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,singularity --outdir ./results - if: "${{ github.base_ref == 'master' }}" + echo $(realpath $CONDA)/condabin >> $GITHUB_PATH + echo $(realpath python) >> $GITHUB_PATH + + - name: Clean up Disk space + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - name: Run pipeline with test data (conda) - # TODO nf-core: You can customise CI pipeline run tests as required + - name: "Run pipeline with test data ${{ matrix.NXF_VER }} | ${{ matrix.test_name }} | ${{ matrix.profile }}" run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,conda --outdir ./results - if: "${{ github.base_ref == 'master' }}" + nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.test_name }},${{ matrix.profile }} --outdir ./results diff --git a/.github/workflows/template_version_comment.yml b/.github/workflows/template_version_comment.yml index 9dea41f0..e8aafe44 100644 --- a/.github/workflows/template_version_comment.yml +++ b/.github/workflows/template_version_comment.yml @@ -10,9 +10,11 @@ jobs: steps: - name: Check out pipeline code uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 + with: + ref: ${{ github.event.pull_request.head.sha }} - name: Read template version from .nf-core.yml - uses: pietrobolcato/action-read-yaml@1.0.0 + uses: nichmor/minimal-read-yaml@v0.0.2 id: read_yml with: config: ${{ github.workspace }}/.nf-core.yml @@ -24,20 +26,21 @@ jobs: - name: Check nf-core outdated id: nf_core_outdated - run: pip list --outdated | grep nf-core + run: echo "OUTPUT=$(pip list --outdated | grep nf-core)" >> ${GITHUB_ENV} - name: Post nf-core template version comment uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2 if: | - ${{ steps.nf_core_outdated.outputs.stdout }} =~ 'nf-core' + contains(env.OUTPUT, 'nf-core') with: repo-token: ${{ secrets.NF_CORE_BOT_AUTH_TOKEN }} allow-repeats: false message: | - ## :warning: Newer version of the nf-core template is available. - - Your pipeline is using an old version of the nf-core template: ${{ steps.read_yml.outputs['nf_core_version'] }}. - Please update your pipeline to the latest version. - - For more documentation on how to update your pipeline, please see the [nf-core documentation](https://github.com/nf-core/tools?tab=readme-ov-file#sync-a-pipeline-with-the-template) and [Synchronisation documentation](https://nf-co.re/docs/contributing/sync). + > [!WARNING] + > Newer version of the nf-core template is available. + > + > Your pipeline is using an old version of the nf-core template: ${{ steps.read_yml.outputs['nf_core_version'] }}. + > Please update your pipeline to the latest version. + > + > For more documentation on how to update your pipeline, please see the [nf-core documentation](https://github.com/nf-core/tools?tab=readme-ov-file#sync-a-pipeline-with-the-template) and [Synchronisation documentation](https://nf-co.re/docs/contributing/sync). # diff --git a/.gitignore b/.gitignore index 5124c9ac..a42ce016 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,4 @@ results/ testing/ testing* *.pyc +null/ diff --git a/.nf-core.yml b/.nf-core.yml index 908c03d5..4267fd77 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,7 +1,7 @@ bump_version: null lint: actions_ci: false -nf_core_version: 3.0.1 +nf_core_version: 3.0.2 org_path: null repository_type: pipeline template: diff --git a/main.nf b/main.nf index 98ea263b..0dc68a48 100644 --- a/main.nf +++ b/main.nf @@ -76,7 +76,7 @@ workflow { params.outdir, params.input ) - + // // WORKFLOW: Run main workflow // diff --git a/modules.json b/modules.json index e046cc65..cfc0ad65 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "b8d36829fa84b6e404364abff787e8b07f6d058c", + "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", "installed_by": ["modules"] } } @@ -21,12 +21,12 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "9d05360da397692321d377b6102d2fb22507c6ef", + "git_sha": "3aa0aec1d52d492fe241919f0c6100ebf0074082", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "772684d9d66f37b650c8ba5146ac1ee3ecba2acb", + "git_sha": "1b6b9a3338d011367137808b49b923515080e3ba", "installed_by": ["subworkflows"] }, "utils_nfschema_plugin": { diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 9724d2f3..cc0643e1 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -52,7 +52,7 @@ process MULTIQC { stub: """ mkdir multiqc_data - touch multiqc_plots + mkdir multiqc_plots touch multiqc_report.html cat <<-END_VERSIONS > versions.yml diff --git a/nextflow.config b/nextflow.config index a59a284f..c9f36266 100644 --- a/nextflow.config +++ b/nextflow.config @@ -254,10 +254,10 @@ validation { """ afterText = """${manifest.doi ? "* The pipeline\n" : ""}${manifest.doi.tokenize(",").collect { " https://doi.org/${it.trim().replace('https://doi.org/','')}"}.join("\n")}${manifest.doi ? "\n" : ""} * The nf-core framework - https://doi.org/10.1038/s41587-020-0439-x + https://doi.org/10.1038/s41587-020-0439-x * Software dependencies - https://github.com/${manifest.name}/blob/master/CITATIONS.md + https://github.com/${manifest.name}/blob/master/CITATIONS.md """ } summary { diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 8063833b..7264f1d4 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -47,7 +47,6 @@ workflow PIPELINE_INITIALISATION { workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 ) - // // Validate parameters and generate parameter summary to stdout // @@ -56,7 +55,6 @@ workflow PIPELINE_INITIALISATION { validate_params, null ) - // // Check config provided to the pipeline @@ -64,6 +62,7 @@ workflow PIPELINE_INITIALISATION { UTILS_NFCORE_PIPELINE ( nextflow_cli_args ) + // // Custom validation for pipeline parameters // @@ -110,7 +109,6 @@ workflow PIPELINE_COMPLETION { email // string: email address email_on_fail // string: email address sent on pipeline failure plaintext_email // boolean: Send plain-text email instead of HTML - outdir // path: Path to output directory where results will be published monochrome_logs // boolean: Disable ANSI colour codes in log output hook_url // string: hook URL for notifications diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf index 2b0dc67a..0fcbf7b3 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -3,9 +3,9 @@ // /* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW DEFINITION -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow UTILS_NEXTFLOW_PIPELINE { @@ -44,9 +44,9 @@ workflow UTILS_NEXTFLOW_PIPELINE { } /* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ FUNCTIONS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -106,17 +106,19 @@ def checkCondaChannels() { def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean // Check that they are in the right order - def channel_priority_violation = false - - required_channels_in_order.eachWithIndex { channel, index -> - if (index < required_channels_in_order.size() - 1) { - channel_priority_violation |= !(channels.indexOf(channel) < channels.indexOf(required_channels_in_order[index + 1])) - } - } + def channel_priority_violation = required_channels_in_order != channels.findAll { ch -> ch in required_channels_in_order } if (channels_missing | channel_priority_violation) { - log.warn( - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " There is a problem with your Conda configuration!\n\n" + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + " Please refer to https://bioconda.github.io/\n" + " The observed channel order is \n" + " ${channels}\n" + " but the following channel order is required:\n" + " ${required_channels_in_order}\n" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - ) + log.warn """\ + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + There is a problem with your Conda configuration! + You will need to set-up the conda-forge and bioconda channels correctly. + Please refer to https://bioconda.github.io/ + The observed channel order is + ${channels} + but the following channel order is required: + ${required_channels_in_order} + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + """.stripIndent(true) } } diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index b78273ca..5cb7bafe 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -3,9 +3,9 @@ // /* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SUBWORKFLOW DEFINITION -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ workflow UTILS_NFCORE_PIPELINE { @@ -21,9 +21,9 @@ workflow UTILS_NFCORE_PIPELINE { } /* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ FUNCTIONS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ // @@ -62,7 +62,7 @@ def checkProfileProvided(nextflow_cli_args) { def workflowCitation() { def temp_doi_ref = "" def manifest_doi = workflow.manifest.doi.tokenize(",") - // Using a loop to handle multiple DOIs + // Handling multiple DOIs // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers // Removing ` ` since the manifest.doi is a string and not a proper list manifest_doi.each { doi_ref -> diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 95aa43f7..8a25159c 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -57,13 +57,11 @@ workflow FUNCSCAN { Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() - summary_params = paramsSummaryMap( workflow, parameters_schema: "nextflow_schema.json") ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) ch_multiqc_files = ch_multiqc_files.mix( ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) From 2f48508b7655443dfa535537bec55f1718d2a4a7 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 11 Oct 2024 13:35:00 +0000 Subject: [PATCH 005/175] Update antismash, argnorm, rgi citations --- CITATIONS.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 80493194..426cd614 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -26,13 +26,13 @@ > Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. [DOI: 10.1038/s41598-021-91456-0](https://doi.org/10.1038/s41598-021-91456-0) -- [AntiSMASH](https://doi.org/10.1093/nar/gkab335) +- [AntiSMASH](https://doi.org/10.1093/nar/gkad344) - > Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. [DOI: 10.1093/nar/gkab335](https://doi.org/10.1093/nar/gkab335) + > Blin, K., Shaw, S., Augustijn, H. E., Reitz, Z. L., Biermann, F., Alanjary, M., Fetter, A., Terlouw B. R., Metcalf, W. W., Helfrich, E. J. N., van Wezel, G. P., Medema, M. H., & Weber, T. (2023). antiSMASH 7.0: new and improved predictions for detection, regulation, chemical structures and visualisation. Nucleic acids research, 51(W1), W46–W50. [DOI: 10.1093/nar/gkad344](https://doi.org/10.1093/nar/gkad344) -- [argNorm](https://github.com/BigDataBiology/argNorm) +- [argNorm](https://doi.org/10.5204/rep.eprints.252448) - > Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). BigDataBiology/argNorm. [DOI: 10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) + > Ugarcina Perovic, S., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm: Normalization of antibiotic resistance gene annotations to the Antibiotic Resistance Ontology (ARO). [Preprint] (Unpublished) [DOI: 10.5204/rep.eprints.252448](https://doi.org/10.5204/rep.eprints.252448) - [Bakta](https://doi.org/10.1099/mgen.0.000685) @@ -90,7 +90,7 @@ > Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. [DOI: 10.21105/joss.04296](https://doi.org/10.21105/joss.04296) -- [RGI](https://doi.org/10.1093/nar/gkz935) +- [RGI](https://doi.org/10.1093/nar/gkac920) > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) From b5e346e873ea6a3575ddd15629419d842eb744a4 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 11:30:32 +0200 Subject: [PATCH 006/175] Skip igenomes and fastqc becuase no reads nor reference genome --- .nf-core.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.nf-core.yml b/.nf-core.yml index 4267fd77..a8716c4b 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -13,6 +13,8 @@ template: name: funcscan org: nf-core outdir: . - skip_features: null + skip_features: + - igenomes + - fastqc version: 2.1.0dev update: null From 57762a7f103244dd7d32f3c8ded1179ab4399168 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 11:33:52 +0200 Subject: [PATCH 007/175] Remove max_ params for all other profiles --- conf/test_bakta.config | 17 ++++--- conf/test_bgc_bakta.config | 18 +++++--- conf/test_bgc_prokka.config | 28 +++++++----- conf/test_bgc_pyrodigal.config | 28 +++++++----- conf/test_nothing.config | 70 ++++++++++++++++------------- conf/test_preannotated.config | 28 +++++++----- conf/test_preannotated_bgc.config | 28 +++++++----- conf/test_prokka.config | 28 +++++++----- conf/test_taxonomy_bakta.config | 27 ++++++----- conf/test_taxonomy_prokka.config | 27 ++++++----- conf/test_taxonomy_pyrodigal.config | 27 ++++++----- 11 files changed, 200 insertions(+), 126 deletions(-) diff --git a/conf/test_bakta.config b/conf/test_bakta.config index 72c540c5..4cd2dacb 100644 --- a/conf/test_bakta.config +++ b/conf/test_bakta.config @@ -10,14 +10,17 @@ ---------------------------------------------------------------------------------------- */ -params { - config_profile_name = 'AMP/ARG Bakta test profile' - config_profile_description = 'Minimal test dataset to check pipeline function' +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' +params { + config_profile_name = 'AMP/ARG Bakta test profile' + config_profile_description = 'Minimal test dataset to check pipeline function' // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index d879fe38..1535df77 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -10,14 +10,22 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { - config_profile_name = 'BGC Bakta test profile' - config_profile_description = 'Minimal test dataset to check BGC workflow function' + config_profile_name = 'BGC Bakta test profile' + config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/conf/test_bgc_prokka.config b/conf/test_bgc_prokka.config index 0a7b4e18..4d63b9c9 100644 --- a/conf/test_bgc_prokka.config +++ b/conf/test_bgc_prokka.config @@ -10,24 +10,32 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'BGC Prokka test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - annotation_tool = 'prokka' + annotation_tool = 'prokka' - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = true + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true - bgc_run_hmmsearch = true - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + bgc_run_hmmsearch = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index f5ef07a9..7169c35d 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -10,24 +10,32 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'BGC Pyrodigal test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - annotation_tool = 'pyrodigal' + annotation_tool = 'pyrodigal' - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = true + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true - bgc_run_hmmsearch = true - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + bgc_run_hmmsearch = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 87a2e06b..b14314af 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -12,42 +12,50 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'Test nothing profile' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - - annotation_tool = 'pyrodigal' - - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = false - - arg_fargene_hmmmodel = 'class_a,class_b_1_2' - - amp_skip_amplify = true - amp_skip_macrel = true - amp_skip_ampir = true - amp_run_hmmsearch = false - - arg_skip_deeparg = true - arg_skip_fargene = true - arg_skip_rgi = true - arg_skip_amrfinderplus = true - arg_skip_deeparg = true - arg_skip_abricate = true - - bgc_skip_antismash = true - bgc_skip_deepbgc = true - bgc_skip_gecco = true - bgc_run_hmmsearch = false + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + + annotation_tool = 'pyrodigal' + + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = false + + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + amp_skip_amplify = true + amp_skip_macrel = true + amp_skip_ampir = true + amp_run_hmmsearch = false + + arg_skip_deeparg = true + arg_skip_fargene = true + arg_skip_rgi = true + arg_skip_amrfinderplus = true + arg_skip_deeparg = true + arg_skip_abricate = true + + bgc_skip_antismash = true + bgc_skip_deepbgc = true + bgc_skip_gecco = true + bgc_run_hmmsearch = false } diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 38a5e1d1..fb7df238 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -10,24 +10,32 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'ARG/AMP test profile - preannotated input' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '6.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' - annotation_tool = 'pyrodigal' + annotation_tool = 'pyrodigal' - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' - run_amp_screening = true - amp_run_hmmsearch = true - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + run_amp_screening = true + amp_run_hmmsearch = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index 039656d3..9ff5fe17 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -10,24 +10,32 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'BGC test profile - preannotated input' config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '6.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' - annotation_tool = 'pyrodigal' + annotation_tool = 'pyrodigal' - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = true + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true - bgc_run_hmmsearch = true - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + bgc_run_hmmsearch = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_prokka.config b/conf/test_prokka.config index eb346bcb..9dbdd212 100644 --- a/conf/test_prokka.config +++ b/conf/test_prokka.config @@ -10,24 +10,32 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] +} + params { config_profile_name = 'AMP/ARG Prokka test profile' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - annotation_tool = 'prokka' + annotation_tool = 'prokka' - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' - run_amp_screening = true - amp_run_hmmsearch = true - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + run_amp_screening = true + amp_run_hmmsearch = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index e7bc923d..a81a76f5 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -10,14 +10,25 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] + withName: MMSEQS_DATABASES { + memory = '14.GB' + } +} + params { - config_profile_name = 'Taxonomic classification test profile' - config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '14.GB' + max_time = '6.h' // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' @@ -42,9 +53,3 @@ params { bgc_antismash_contigminlength = 1000 bgc_run_hmmsearch = true } - -process { - withName: MMSEQS_DATABASES { - memory = '14.GB' - } -} diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index 39eefdfc..2ce0203b 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -10,14 +10,25 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] + withName: MMSEQS_DATABASES { + memory = '14.GB' + } +} + params { - config_profile_name = 'Taxonomic classification test profile' - config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '14.GB' + max_time = '6.h' // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' @@ -41,9 +52,3 @@ params { bgc_antismash_contigminlength = 1000 bgc_run_hmmsearch = true } - -process { - withName: MMSEQS_DATABASES { - memory = '14.GB' - } -} diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config index 4ad970f9..8438e476 100644 --- a/conf/test_taxonomy_pyrodigal.config +++ b/conf/test_taxonomy_pyrodigal.config @@ -10,14 +10,25 @@ ---------------------------------------------------------------------------------------- */ +process { + resourceLimits = [ + cpus: 4, + memory: '15.GB', + time: '1.h' + ] + withName: MMSEQS_DATABASES { + memory = '14.GB' + } +} + params { - config_profile_name = 'Taxonomic classification test profile' - config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' + max_cpus = 2 + max_memory = '14.GB' + max_time = '6.h' // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' @@ -41,9 +52,3 @@ params { bgc_antismash_contigminlength = 1000 bgc_run_hmmsearch = true } - -process { - withName: MMSEQS_DATABASES { - memory = '14.GB' - } -} From d744c9987de22c9d9d8c5a480a917489e5b01fb9 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 13:07:55 +0200 Subject: [PATCH 008/175] Fix linting errors --- conf/test_bgc_bakta.config | 5 - modules.json | 2 +- modules/nf-core/multiqc/main.nf | 43 +- .../nf-core/multiqc/tests/main.nf.test.snap | 2 +- nextflow.config | 4 +- workflows/funcscan.nf | 453 +++++++++--------- 6 files changed, 253 insertions(+), 256 deletions(-) diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index 1535df77..fba6c3ea 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -22,11 +22,6 @@ params { config_profile_name = 'BGC Bakta test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/modules.json b/modules.json index ee131f48..776a696d 100644 --- a/modules.json +++ b/modules.json @@ -167,7 +167,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "878d2adbb911aa6e15c06a4d1e93d01bd6f26c74", + "git_sha": "cf17ca47590cc578dfb47db1c2a44ef86f89976d", "installed_by": ["modules"] }, "prodigal": { diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 392b33cf..cc0643e1 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -1,23 +1,24 @@ process MULTIQC { label 'process_single' + conda "${moduleDir}/environment.yml" - container "${workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container - ? 'https://depot.galaxyproject.org/singularity/multiqc:1.25.1--pyhdfd78af_0' - : 'biocontainers/multiqc:1.25.1--pyhdfd78af_0'}" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/multiqc:1.25.1--pyhdfd78af_0' : + 'biocontainers/multiqc:1.25.1--pyhdfd78af_0' }" input: - path multiqc_files, stageAs: "?/*" - path multiqc_config - path extra_multiqc_config - path multiqc_logo - path replace_names - path sample_names + path multiqc_files, stageAs: "?/*" + path(multiqc_config) + path(extra_multiqc_config) + path(multiqc_logo) + path(replace_names) + path(sample_names) output: path "*multiqc_report.html", emit: report - path "*_data", emit: data - path "*_plots", optional: true, emit: plots - path "versions.yml", emit: versions + path "*_data" , emit: data + path "*_plots" , optional:true, emit: plots + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -25,21 +26,21 @@ process MULTIQC { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ? "--filename ${task.ext.prefix}.html" : '' - def config = multiqc_config ? "--config ${multiqc_config}" : '' - def extra_config = extra_multiqc_config ? "--config ${extra_multiqc_config}" : '' + def config = multiqc_config ? "--config $multiqc_config" : '' + def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' def logo = multiqc_logo ? "--cl-config 'custom_logo: \"${multiqc_logo}\"'" : '' def replace = replace_names ? "--replace-names ${replace_names}" : '' def samples = sample_names ? "--sample-names ${sample_names}" : '' """ multiqc \\ --force \\ - ${args} \\ - ${config} \\ - ${prefix} \\ - ${extra_config} \\ - ${logo} \\ - ${replace} \\ - ${samples} \\ + $args \\ + $config \\ + $prefix \\ + $extra_config \\ + $logo \\ + $replace \\ + $samples \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index 261dc0fa..2fcbb5ff 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -38,4 +38,4 @@ }, "timestamp": "2024-10-02T17:52:09.185842" } -} +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 2444843c..584820fd 100644 --- a/nextflow.config +++ b/nextflow.config @@ -33,9 +33,6 @@ params { version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' - // To stop the random warning coming from nf-validation, remove on upgrade to nf-schema - monochromeLogs = null - // Taxonomy classification options run_taxa_classification = false taxa_classification_tool = 'mmseqs2' @@ -433,6 +430,7 @@ manifest { mainScript = 'main.nf' nextflowVersion = '!>=24.04.2' version = '2.1.0dev' + doi = '10.5281/zenodo.7643099' } // Nextflow plugins diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 567a6670..e0db12c0 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -4,23 +4,11 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { paramsSummaryMap } from 'plugin/nf-schema' -include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' -include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' -include { paramsSummaryMap; validateParameters; paramsHelp; paramsSummaryLog; fromSamplesheet } from 'plugin/nf-validation' - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - CONFIG FILES -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -ch_multiqc_config = Channel.fromPath( "$projectDir/assets/multiqc_config.yml", checkIfExists: true ) -ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() -ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() -ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-schema' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -31,11 +19,11 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { ANNOTATION } from '../subworkflows/local/annotation' -include { AMP } from '../subworkflows/local/amp' -include { ARG } from '../subworkflows/local/arg' -include { BGC } from '../subworkflows/local/bgc' -include { TAXA_CLASS } from '../subworkflows/local/taxa_class' +include { ANNOTATION } from '../subworkflows/local/annotation' +include { AMP } from '../subworkflows/local/amp' +include { ARG } from '../subworkflows/local/arg' +include { BGC } from '../subworkflows/local/bgc' +include { TAXA_CLASS } from '../subworkflows/local/taxa_class' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -46,8 +34,8 @@ include { TAXA_CLASS } from '../subworkflows/local/taxa_class' // // MODULE: Installed directly from nf-core/modules // -include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' -include { SEQKIT_SEQ } from '../modules/nf-core/seqkit/seq/main' +include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' +include { SEQKIT_SEQ } from '../modules/nf-core/seqkit/seq/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -56,63 +44,75 @@ include { SEQKIT_SEQ } from '../modules/nf-core/seqkit/seq/m */ workflow FUNCSCAN { - take: ch_samplesheet // channel: samplesheet read in from --input + main: ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() + /* + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + CONFIG FILES + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + */ + + ch_multiqc_config = Channel.fromPath("${projectDir}/assets/multiqc_config.yml", checkIfExists: true) + ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("${projectDir}/assets/methods_description_template.yml", checkIfExists: true) + + // Some tools require uncompressed input ch_input_prep = ch_samplesheet - .map{ meta, fasta, faa, gbk -> [meta + [category: 'all'], [fasta, faa, gbk]] } - .transpose() - .branch { - compressed: it[1].toString().endsWith('.gz') - uncompressed: it[1] - } + .map { meta, fasta, faa, gbk -> [meta + [category: 'all'], [fasta, faa, gbk]] } + .transpose() + .branch { + compressed: it[1].toString().endsWith('.gz') + uncompressed: it[1] + } - GUNZIP_INPUT_PREP ( ch_input_prep.compressed ) - ch_versions = ch_versions.mix( GUNZIP_INPUT_PREP.out.versions ) + GUNZIP_INPUT_PREP(ch_input_prep.compressed) + ch_versions = ch_versions.mix(GUNZIP_INPUT_PREP.out.versions) // Merge all the already uncompressed and newly compressed FASTAs here into // a single input channel for downstream ch_intermediate_input = GUNZIP_INPUT_PREP.out.gunzip - .mix( ch_input_prep.uncompressed ) - .groupTuple() - .map{ - meta, files -> - def fasta_found = files.find{it.toString().tokenize('.').last().matches('fasta|fas|fna|fa')} - def faa_found = files.find{it.toString().endsWith('.faa')} - def gbk_found = files.find{it.toString().tokenize('.').last().matches('gbk|gbff')} - def fasta = fasta_found != null ? fasta_found : [] - def faa = faa_found != null ? faa_found : [] - def gbk = gbk_found != null ? gbk_found : [] - - [meta, fasta, faa, gbk] - } - .branch { - meta, fasta, faa, gbk -> - preannotated: gbk != [] - fastas: true - } + .mix(ch_input_prep.uncompressed) + .groupTuple() + .map { meta, files -> + def fasta_found = files.find { it.toString().tokenize('.').last().matches('fasta|fas|fna|fa') } + def faa_found = files.find { it.toString().endsWith('.faa') } + def gbk_found = files.find { it.toString().tokenize('.').last().matches('gbk|gbff') } + def fasta = fasta_found != null ? fasta_found : [] + def faa = faa_found != null ? faa_found : [] + def gbk = gbk_found != null ? gbk_found : [] + + [meta, fasta, faa, gbk] + } + .branch { meta, fasta, faa, gbk -> + preannotated: gbk != [] + fastas: true + } // Duplicate and filter the duplicated file for long contigs only for BGC // This is to speed up BGC run and prevent 'no hits found' fails - if ( params.run_bgc_screening ){ - SEQKIT_SEQ ( ch_intermediate_input.fastas.map{meta, fasta, faa, gbk -> [ meta, fasta ]} ) + if (params.run_bgc_screening) { + SEQKIT_SEQ(ch_intermediate_input.fastas.map { meta, fasta, faa, gbk -> [meta, fasta] }) ch_input_for_annotation = ch_intermediate_input.fastas - .map { meta, fasta, protein, gbk -> [ meta, fasta ] } - .mix( SEQKIT_SEQ.out.fastx.map{ meta, fasta -> [ meta + [category: 'long'], fasta ] } ) - .filter { - meta, fasta -> - if ( fasta != [] && fasta.isEmpty() ) log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") - !fasta.isEmpty() + .map { meta, fasta, protein, gbk -> [meta, fasta] } + .mix(SEQKIT_SEQ.out.fastx.map { meta, fasta -> [meta + [category: 'long'], fasta] }) + .filter { meta, fasta -> + if (fasta != [] && fasta.isEmpty()) { + log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") + } + !fasta.isEmpty() } - ch_versions = ch_versions.mix( SEQKIT_SEQ.out.versions ) - } else { - ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [ meta, fasta ] } + ch_versions = ch_versions.mix(SEQKIT_SEQ.out.versions) + } + else { + ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [meta, fasta] } } /* @@ -120,40 +120,38 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening ) || ( params.run_bgc_screening ) ) { - ANNOTATION( ch_input_for_annotation ) - ch_versions = ch_versions.mix( ANNOTATION.out.versions ) + if ((params.run_arg_screening && !params.arg_skip_deeparg) || params.run_amp_screening || params.run_bgc_screening) { + ANNOTATION(ch_input_for_annotation) + ch_versions = ch_versions.mix(ANNOTATION.out.versions) ch_new_annotation = ch_input_for_annotation - .join( ANNOTATION.out.faa ) - .join( ANNOTATION.out.gbk ) - - } else { + .join(ANNOTATION.out.faa) + .join(ANNOTATION.out.gbk) + } + else { ch_new_annotation = ch_intermediate_input.fastas } // Mix back the preannotated samples with the newly annotated ones ch_prepped_input = ch_new_annotation - .filter { meta, fasta, faa, gbk -> meta.category != 'long' } - .mix( ch_intermediate_input.preannotated ) - .multiMap { - meta, fasta, faa, gbk -> - fastas: [meta, fasta] - faas: [meta, faa] - gbks: [meta, gbk] - } - - if ( params.run_bgc_screening ){ - - ch_prepped_input_long = ch_new_annotation - .filter { meta, fasta, faa, gbk -> meta.category == 'long'} - .mix( ch_intermediate_input.preannotated ) - .multiMap { - meta, fasta, faa, gbk -> - fastas: [meta, fasta] - faas: [meta, faa] - gbks: [meta, gbk] - } + .filter { meta, fasta, faa, gbk -> meta.category != 'long' } + .mix(ch_intermediate_input.preannotated) + .multiMap { meta, fasta, faa, gbk -> + fastas: [meta, fasta] + faas: [meta, faa] + gbks: [meta, gbk] + } + + if (params.run_bgc_screening) { + + ch_prepped_input_long = ch_new_annotation + .filter { meta, fasta, faa, gbk -> meta.category == 'long' } + .mix(ch_intermediate_input.preannotated) + .multiMap { meta, fasta, faa, gbk -> + fastas: [meta, fasta] + faas: [meta, faa] + gbks: [meta, gbk] + } } /* @@ -163,17 +161,17 @@ workflow FUNCSCAN { // The final subworkflow reports need taxonomic classification. // This can be either on NT or AA level depending on annotation. // TODO: Only NT at the moment. AA tax. classification will be added only when its PR is merged. - if ( params.run_taxa_classification ) { - TAXA_CLASS ( ch_prepped_input.fastas ) - ch_versions = ch_versions.mix( TAXA_CLASS.out.versions ) - ch_taxonomy_tsv = TAXA_CLASS.out.sample_taxonomy - - } else { + if (params.run_taxa_classification) { + TAXA_CLASS(ch_prepped_input.fastas) + ch_versions = ch_versions.mix(TAXA_CLASS.out.versions) + ch_taxonomy_tsv = TAXA_CLASS.out.sample_taxonomy + } + else { - ch_mmseqs_db = Channel.empty() - ch_taxonomy_querydb = Channel.empty() - ch_taxonomy_querydb_taxdb = Channel.empty() - ch_taxonomy_tsv = Channel.empty() + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() + ch_taxonomy_querydb_taxdb = Channel.empty() + ch_taxonomy_tsv = Channel.empty() } /* @@ -183,139 +181,143 @@ workflow FUNCSCAN { /* AMPs */ - if ( params.run_amp_screening && !params.run_taxa_classification ) { - AMP ( + if (params.run_amp_screening && !params.run_taxa_classification) { + AMP( ch_prepped_input.fastas, - ch_prepped_input.faas - .filter { - meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - - }, + ch_prepped_input.faas.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, ch_taxonomy_tsv, ch_prepped_input.gbks ) ch_versions = ch_versions.mix(AMP.out.versions) - } else if ( params.run_amp_screening && params.run_taxa_classification ) { - AMP ( + } + else if (params.run_amp_screening && params.run_taxa_classification) { + AMP( ch_prepped_input.fastas, - ch_prepped_input.faas - .filter { - meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_taxonomy_tsv - .filter { - meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") - !file.isEmpty() - }, + ch_prepped_input.faas.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, + ch_taxonomy_tsv.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + } + !file.isEmpty() + }, ch_prepped_input.gbks ) - ch_versions = ch_versions.mix( AMP.out.versions ) + ch_versions = ch_versions.mix(AMP.out.versions) } /* ARGs */ - if ( params.run_arg_screening && !params.run_taxa_classification ) { - if ( params.arg_skip_deeparg ) { - ARG ( + if (params.run_arg_screening && !params.run_taxa_classification) { + if (params.arg_skip_deeparg) { + ARG( ch_prepped_input.fastas, [], ch_taxonomy_tsv - ) - } else { - ARG ( + ) + } + else { + ARG( ch_prepped_input.fastas, - ch_prepped_input.faas - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, + ch_prepped_input.faas.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, ch_taxonomy_tsv ) } - ch_versions = ch_versions.mix( ARG.out.versions ) - } else if ( params.run_arg_screening && params.run_taxa_classification ) { - if ( params.arg_skip_deeparg ) { - ARG ( + ch_versions = ch_versions.mix(ARG.out.versions) + } + else if (params.run_arg_screening && params.run_taxa_classification) { + if (params.arg_skip_deeparg) { + ARG( ch_prepped_input.fastas, [], - ch_taxonomy_tsv - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") - !file.isEmpty() + ch_taxonomy_tsv.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") } - ) - } else { - ARG ( + !file.isEmpty() + } + ) + } + else { + ARG( ch_prepped_input.fastas, - ch_prepped_input.faas - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_taxonomy_tsv - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") - !file.isEmpty() + ch_prepped_input.faas.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, + ch_taxonomy_tsv.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + } + !file.isEmpty() } ) } - ch_versions = ch_versions.mix( ARG.out.versions ) + ch_versions = ch_versions.mix(ARG.out.versions) } /* BGCs */ - if ( params.run_bgc_screening && !params.run_taxa_classification ) { - BGC ( + if (params.run_bgc_screening && !params.run_taxa_classification) { + BGC( ch_prepped_input_long.fastas, - ch_prepped_input_long.faas - .filter { - meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GFF file. BGC screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_prepped_input_long.gbks - .filter { - meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, + ch_prepped_input_long.faas.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GFF file. BGC screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, + ch_prepped_input_long.gbks.filter { meta, file -> + if (file != [] && file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, ch_taxonomy_tsv ) - ch_versions = ch_versions.mix( BGC.out.versions ) - } else if ( params.run_bgc_screening && params.run_taxa_classification ) { - BGC ( + ch_versions = ch_versions.mix(BGC.out.versions) + } + else if (params.run_bgc_screening && params.run_taxa_classification) { + BGC( ch_prepped_input_long.fastas, - ch_prepped_input_long.faas - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_prepped_input_long.gbks - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GBK file. BGC screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_taxonomy_tsv - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") - !file.isEmpty() + ch_prepped_input_long.faas.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, + ch_prepped_input_long.gbks.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GBK file. BGC screening tools requiring this file will not be executed: ${meta.id}") + } + !file.isEmpty() + }, + ch_taxonomy_tsv.filter { meta, file -> + if (file.isEmpty()) { + log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") } + !file.isEmpty() + } ) - ch_versions = ch_versions.mix( BGC.out.versions ) + ch_versions = ch_versions.mix(BGC.out.versions) } // @@ -324,34 +326,41 @@ workflow FUNCSCAN { softwareVersionsToYAML(ch_versions) .collectFile( storeDir: "${params.outdir}/pipeline_info", - name: 'nf_core_' + 'pipeline_software_' + 'mqc_' + 'versions.yml', + name: 'nf_core_' + 'pipeline_software_' + 'mqc_' + 'versions.yml', sort: true, newLine: true - ).set { ch_collated_versions } + ) + .set { ch_collated_versions } // // MODULE: MultiQC // - ch_multiqc_config = Channel.fromPath( - "$projectDir/assets/multiqc_config.yml", checkIfExists: true) - ch_multiqc_custom_config = params.multiqc_config ? - Channel.fromPath(params.multiqc_config, checkIfExists: true) : - Channel.empty() - ch_multiqc_logo = params.multiqc_logo ? - Channel.fromPath(params.multiqc_logo, checkIfExists: true) : - Channel.fromPath("${workflow.projectDir}/docs/images/nf-core-funcscan_logo_light.png", checkIfExists: true) - - summary_params = paramsSummaryMap( - workflow, parameters_schema: "nextflow_schema.json") + ch_multiqc_config = Channel.fromPath( + "${projectDir}/assets/multiqc_config.yml", + checkIfExists: true + ) + ch_multiqc_custom_config = params.multiqc_config + ? Channel.fromPath(params.multiqc_config, checkIfExists: true) + : Channel.empty() + ch_multiqc_logo = params.multiqc_logo + ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) + : Channel.fromPath("${workflow.projectDir}/docs/images/nf-core-funcscan_logo_light.png", checkIfExists: true) + + summary_params = paramsSummaryMap( + workflow, + parameters_schema: "nextflow_schema.json" + ) ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) ch_multiqc_files = ch_multiqc_files.mix( - ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_custom_methods_description = params.multiqc_methods_description ? - file(params.multiqc_methods_description, checkIfExists: true) : - file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - ch_methods_description = Channel.value( - methodsDescriptionText(ch_multiqc_custom_methods_description)) + ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml') + ) + ch_multiqc_custom_methods_description = params.multiqc_methods_description + ? file(params.multiqc_methods_description, checkIfExists: true) + : file("${projectDir}/assets/methods_description_template.yml", checkIfExists: true) + ch_methods_description = Channel.value( + methodsDescriptionText(ch_multiqc_custom_methods_description) + ) ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) ch_multiqc_files = ch_multiqc_files.mix( @@ -361,11 +370,11 @@ workflow FUNCSCAN { ) ) - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { - ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) + if ((params.run_arg_screening && !params.arg_skip_deeparg) || (params.run_amp_screening && (params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir)) || params.run_bgc_screening) { + ch_multiqc_files = ch_multiqc_files.mix(ANNOTATION.out.multiqc_files.collect { it[1] }) } - MULTIQC ( + MULTIQC( ch_multiqc_files.collect(), ch_multiqc_config.toList(), ch_multiqc_custom_config.toList(), @@ -374,13 +383,7 @@ workflow FUNCSCAN { [] ) - emit:multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html - versions = ch_versions // channel: [ path(versions.yml) ] - + emit: + multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html + versions = ch_versions // channel: [ path(versions.yml) ] } - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - THE END -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ From d6d38f9c91f8ffadbbe9f1c0d1e55097dea83e0d Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 13:13:15 +0200 Subject: [PATCH 009/175] Fix schema linting errors --- nextflow.config | 4 ++-- nextflow_schema.json | 13 +++++-------- 2 files changed, 7 insertions(+), 10 deletions(-) diff --git a/nextflow.config b/nextflow.config index 584820fd..49f88337 100644 --- a/nextflow.config +++ b/nextflow.config @@ -45,8 +45,8 @@ params { taxa_classification_mmseqs_taxonomy_searchtype = 2 taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' taxa_classification_mmseqs_taxonomy_taxlineage = 1 - taxa_classification_mmseqs_taxonomy_sensitivity = '5.0' - taxa_classification_mmseqs_taxonomy_orffilters = '2.0' + taxa_classification_mmseqs_taxonomy_sensitivity = 5.0 + taxa_classification_mmseqs_taxonomy_orffilters = 2.0 taxa_classification_mmseqs_taxonomy_lcamode = 3 taxa_classification_mmseqs_taxonomy_votemode = 1 diff --git a/nextflow_schema.json b/nextflow_schema.json index 4dedaa10..6b56c8f1 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -152,15 +152,15 @@ "fa_icon": "fab fa-audible" }, "taxa_classification_mmseqs_taxonomy_sensitivity": { - "type": "string", - "default": "5.0", - "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--s`", + "type": "number", + "default": 5.0, + "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `-s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { - "type": "string", - "default": "2.0", + "type": "number", + "default": 2.0, "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-history" @@ -1192,14 +1192,12 @@ }, "bgc_antismash_pfam2go": { "type": "boolean", - "default": false, "description": "Run Pfam to Gene Ontology mapping module.", "help_text": "This maps the proteins to Pfam database to annotate BGC modules with functional information based on the protein families they contain. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--pfam2go`", "fa_icon": "fas fa-search" }, "bgc_antismash_rre": { "type": "boolean", - "default": false, "description": "Run RREFinder precision mode on all RiPP gene clusters.", "help_text": "This enables the prediction of regulatory elements on the BGC that help in the control of protein expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--rre`", "fa_icon": "fas fa-search" @@ -1214,7 +1212,6 @@ }, "bgc_antismash_tfbs": { "type": "boolean", - "default": false, "description": "Run TFBS finder on all gene clusters.", "help_text": "This enables the prediction of transcription factor binding sites which control the gene expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--tfbs`", "fa_icon": "fas fa-search" From 0f893df1cd21fef33e30929a689b66f0c1247c68 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 13:20:25 +0200 Subject: [PATCH 010/175] Update all modules --- modules.json | 78 ++--- modules/nf-core/abricate/run/environment.yml | 2 - modules/nf-core/abricate/run/meta.yml | 54 ++-- .../ampcombi2/complete/environment.yml | 2 - modules/nf-core/ampcombi2/complete/meta.yml | 42 +-- .../ampcombi2/parsetables/environment.yml | 2 - .../nf-core/ampcombi2/parsetables/meta.yml | 214 +++++++++----- modules/nf-core/ampir/environment.yml | 2 - modules/nf-core/ampir/meta.yml | 88 +++--- .../nf-core/amplify/predict/environment.yml | 2 - modules/nf-core/amplify/predict/meta.yml | 55 ++-- .../nf-core/amrfinderplus/run/environment.yml | 2 - modules/nf-core/amrfinderplus/run/meta.yml | 80 +++--- .../amrfinderplus/update/environment.yml | 2 - modules/nf-core/amrfinderplus/update/meta.yml | 25 +- .../antismash/antismashlite/environment.yml | 2 - .../nf-core/antismash/antismashlite/meta.yml | 269 ++++++++++++------ .../environment.yml | 2 - .../antismashlitedownloaddatabases/meta.yml | 60 ++-- modules/nf-core/argnorm/environment.yml | 2 - modules/nf-core/argnorm/meta.yml | 70 ++--- modules/nf-core/bakta/bakta/environment.yml | 2 - modules/nf-core/bakta/bakta/meta.yml | 184 ++++++++---- .../bakta/baktadbdownload/environment.yml | 2 - .../nf-core/bakta/baktadbdownload/meta.yml | 17 +- .../deeparg/downloaddata/environment.yml | 2 - modules/nf-core/deeparg/downloaddata/meta.yml | 23 +- .../nf-core/deeparg/predict/environment.yml | 2 - modules/nf-core/deeparg/predict/meta.yml | 106 ++++--- .../nf-core/deepbgc/download/environment.yml | 2 - modules/nf-core/deepbgc/download/meta.yml | 20 +- .../deepbgc/download/tests/main.nf.test | 32 +++ .../deepbgc/download/tests/main.nf.test.snap | 39 +++ .../nf-core/deepbgc/download/tests/tags.yml | 2 + .../nf-core/deepbgc/pipeline/environment.yml | 2 - modules/nf-core/deepbgc/pipeline/meta.yml | 173 +++++++---- modules/nf-core/fargene/environment.yml | 2 - modules/nf-core/fargene/meta.yml | 235 ++++++++++----- modules/nf-core/gecco/run/environment.yml | 2 - modules/nf-core/gecco/run/meta.yml | 117 +++++--- modules/nf-core/gunzip/environment.yml | 2 - modules/nf-core/gunzip/meta.yml | 37 ++- .../hamronization/abricate/environment.yml | 2 - .../nf-core/hamronization/abricate/meta.yml | 87 +++--- .../amrfinderplus/environment.yml | 2 - .../hamronization/amrfinderplus/meta.yml | 87 +++--- .../hamronization/deeparg/environment.yml | 2 - .../nf-core/hamronization/deeparg/meta.yml | 87 +++--- .../hamronization/fargene/environment.yml | 2 - .../nf-core/hamronization/fargene/meta.yml | 87 +++--- .../nf-core/hamronization/rgi/environment.yml | 2 - modules/nf-core/hamronization/rgi/meta.yml | 84 +++--- .../hamronization/summarize/environment.yml | 2 - .../nf-core/hamronization/summarize/meta.yml | 53 ++-- .../nf-core/hmmer/hmmsearch/environment.yml | 2 - modules/nf-core/hmmer/hmmsearch/meta.yml | 110 ++++--- .../nf-core/macrel/contigs/environment.yml | 4 +- modules/nf-core/macrel/contigs/main.nf | 22 +- modules/nf-core/macrel/contigs/meta.yml | 102 ++++--- .../nf-core/macrel/contigs/tests/main.nf.test | 66 +++++ .../macrel/contigs/tests/main.nf.test.snap | 150 ++++++++++ .../nf-core/mmseqs/createdb/environment.yml | 2 - modules/nf-core/mmseqs/createdb/meta.yml | 46 +-- .../nf-core/mmseqs/createtsv/environment.yml | 2 - modules/nf-core/mmseqs/createtsv/meta.yml | 81 +++--- .../nf-core/mmseqs/databases/environment.yml | 2 - modules/nf-core/mmseqs/databases/main.nf | 4 +- modules/nf-core/mmseqs/databases/meta.yml | 26 +- .../mmseqs/databases/tests/main.nf.test | 55 ++++ .../mmseqs/databases/tests/main.nf.test.snap | 74 +++++ .../nf-core/mmseqs/taxonomy/environment.yml | 2 - modules/nf-core/mmseqs/taxonomy/meta.yml | 52 ++-- modules/nf-core/prodigal/environment.yml | 2 - modules/nf-core/prodigal/meta.yml | 93 +++--- modules/nf-core/prokka/meta.yml | 191 +++++++++---- modules/nf-core/pyrodigal/environment.yml | 2 - modules/nf-core/pyrodigal/meta.yml | 98 ++++--- .../rgi/cardannotation/environment.yml | 2 - modules/nf-core/rgi/cardannotation/meta.yml | 43 +-- modules/nf-core/rgi/main/environment.yml | 2 - modules/nf-core/rgi/main/meta.yml | 109 ++++--- modules/nf-core/seqkit/seq/environment.yml | 2 - modules/nf-core/seqkit/seq/meta.yml | 47 +-- modules/nf-core/tabix/bgzip/environment.yml | 5 +- modules/nf-core/tabix/bgzip/meta.yml | 53 ++-- modules/nf-core/untar/environment.yml | 2 - modules/nf-core/untar/meta.yml | 43 +-- modules/nf-core/untar/untar.diff | 6 + 88 files changed, 2627 insertions(+), 1430 deletions(-) create mode 100644 modules/nf-core/deepbgc/download/tests/main.nf.test create mode 100644 modules/nf-core/deepbgc/download/tests/main.nf.test.snap create mode 100644 modules/nf-core/deepbgc/download/tests/tags.yml create mode 100644 modules/nf-core/macrel/contigs/tests/main.nf.test create mode 100644 modules/nf-core/macrel/contigs/tests/main.nf.test.snap create mode 100644 modules/nf-core/mmseqs/databases/tests/main.nf.test create mode 100644 modules/nf-core/mmseqs/databases/tests/main.nf.test.snap diff --git a/modules.json b/modules.json index 776a696d..05d5e9fa 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "ampcombi2/cluster": { @@ -17,152 +17,152 @@ }, "ampcombi2/complete": { "branch": "master", - "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "ampcombi2/parsetables": { "branch": "master", - "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "ampir": { "branch": "master", - "git_sha": "9bfc81874554e87740bcb3e5e07acf0a153c9ecb", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", - "git_sha": "730f3aee80d5f8d0b5fc532202ac59361414d006", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", - "git_sha": "c0514dfc403fa97c96f549de6abe99f03c78fe8d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", - "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", - "git_sha": "b20be35facfc5acdc1259f132ed79339d79e989f", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "argnorm": { "branch": "master", - "git_sha": "e4fc46af5ec30070e6aef780aba14f89a28caa88", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", - "git_sha": "52507581f62929f98dd6e6c5c5824583fa6ef94d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "90b63cde0f838ca4da3a88a37a5309888cae97b9", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", - "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "34ac993e081b32d2170ab790d0386b74122f9d36", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "fargene": { "branch": "master", - "git_sha": "5e8481d994963871e3faf061d6fbf02fe33d8cad", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "gecco/run": { "branch": "master", - "git_sha": "f9707f9499a90a46208873d23440e22ac8ad5ebc", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "gunzip": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", - "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", - "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", - "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "9cf6f5e4ad9cc11a670a94d56021f1c4f9a91ec1", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", - "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", - "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", - "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "mmseqs/createdb": { "branch": "master", - "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", - "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "mmseqs/taxonomy": { "branch": "master", - "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "multiqc": { @@ -172,42 +172,42 @@ }, "prodigal": { "branch": "master", - "git_sha": "5e8481d994963871e3faf061d6fbf02fe33d8cad", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "prokka": { "branch": "master", - "git_sha": "697d97d46d56b12ff46a1a848a36849527cea0b8", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", - "git_sha": "c00055a0b13d622b4f1f51a8e5be31deaf99ded7", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "rgi/cardannotation": { "branch": "master", - "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "rgi/main": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "seqkit/seq": { "branch": "master", - "git_sha": "03fbf6c89e551bd8d77f3b751fb5c955f75b34c5", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "b20be35facfc5acdc1259f132ed79339d79e989f", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "untar": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"], "patch": "modules/nf-core/untar/untar.diff" } diff --git a/modules/nf-core/abricate/run/environment.yml b/modules/nf-core/abricate/run/environment.yml index 4b2a1d2a..c7a7d199 100644 --- a/modules/nf-core/abricate/run/environment.yml +++ b/modules/nf-core/abricate/run/environment.yml @@ -1,7 +1,5 @@ -name: abricate_run channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::abricate=1.0.1 diff --git a/modules/nf-core/abricate/run/meta.yml b/modules/nf-core/abricate/run/meta.yml index 927c21f6..dce78f3c 100644 --- a/modules/nf-core/abricate/run/meta.yml +++ b/modules/nf-core/abricate/run/meta.yml @@ -11,34 +11,38 @@ tools: documentation: https://github.com/tseemann/abricate tool_dev_url: https://github.com/tseemann/abricate licence: ["GPL v2"] + identifier: biotools:ABRicate input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - assembly: - type: file - description: FASTA, GenBank or EMBL formatted file - pattern: "*.{fa,fasta,fna,fa.gz,fasta.gz,fna.gz,gbk,gbk.gz,embl,embl.gz}" - - databasedir: - type: directory - description: Optional location of local copy of database files, possibly with custom databases set up with `abricate --setupdb` - pattern: "*/" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - assembly: + type: file + description: FASTA, GenBank or EMBL formatted file + pattern: "*.{fa,fasta,fna,fa.gz,fasta.gz,fna.gz,gbk,gbk.gz,embl,embl.gz}" + - - databasedir: + type: directory + description: Optional location of local copy of database files, possibly with + custom databases set up with `abricate --setupdb` + pattern: "*/" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - report: - type: file - description: Tab-delimited report of results - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.txt": + type: file + description: Tab-delimited report of results + pattern: "*.{txt}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" maintainers: diff --git a/modules/nf-core/ampcombi2/complete/environment.yml b/modules/nf-core/ampcombi2/complete/environment.yml index fa640b77..420c955b 100644 --- a/modules/nf-core/ampcombi2/complete/environment.yml +++ b/modules/nf-core/ampcombi2/complete/environment.yml @@ -1,9 +1,7 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "ampcombi2_complete" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/complete/meta.yml b/modules/nf-core/ampcombi2/complete/meta.yml index e9ae632c..13a7468b 100644 --- a/modules/nf-core/ampcombi2/complete/meta.yml +++ b/modules/nf-core/ampcombi2/complete/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: "ampcombi2_complete" -description: A submodule that merges all output summary tables from ampcombi/parsetables in one summary file. +description: A submodule that merges all output summary tables from ampcombi/parsetables + in one summary file. keywords: - antimicrobial peptides - amps @@ -18,32 +18,38 @@ keywords: - DRAMP tools: - ampcombi2/complete: - description: "This merges the per sample AMPcombi summaries generated by running 'ampcombi2/parsetables'." + description: "This merges the per sample AMPcombi summaries generated by running + 'ampcombi2/parsetables'." homepage: "https://github.com/Darcy220606/AMPcombi" documentation: "https://github.com/Darcy220606/AMPcombi" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" licence: ["MIT"] + identifier: "" input: - - summaries: - type: list - description: The path to the list of files corresponding to each sample as generated by ampcombi2/parsetables. - pattern: "[*_ampcombi.tsv, *_ampcombi.tsv]" - + - - summaries: + type: list + description: The path to the list of files corresponding to each sample as generated + by ampcombi2/parsetables. + pattern: "[*_ampcombi.tsv, *_ampcombi.tsv]" output: - tsv: - type: file - description: A file containing the complete AMPcombi summaries from all processed samples. - pattern: "*.tsv" + - Ampcombi_summary.tsv: + type: file + description: A file containing the complete AMPcombi summaries from all processed + samples. + pattern: "*.tsv" - log: - type: file - description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. - pattern: "*.log" + - Ampcombi_complete.log: + type: file + description: A log file that captures the standard output for the entire process + in a log file. Can be activated by `--log`. + pattern: "*.log" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@darcy220606" maintainers: diff --git a/modules/nf-core/ampcombi2/parsetables/environment.yml b/modules/nf-core/ampcombi2/parsetables/environment.yml index 7a4b37ab..420c955b 100644 --- a/modules/nf-core/ampcombi2/parsetables/environment.yml +++ b/modules/nf-core/ampcombi2/parsetables/environment.yml @@ -1,9 +1,7 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "ampcombi2_parsetables" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/parsetables/meta.yml b/modules/nf-core/ampcombi2/parsetables/meta.yml index eeea5586..7159b117 100644 --- a/modules/nf-core/ampcombi2/parsetables/meta.yml +++ b/modules/nf-core/ampcombi2/parsetables/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: "ampcombi2_parsetables" -description: A submodule that parses and standardizes the results from various antimicrobial peptide identification tools. +description: A submodule that parses and standardizes the results from various antimicrobial + peptide identification tools. keywords: - antimicrobial peptides - amps @@ -18,89 +18,171 @@ keywords: - DRAMP tools: - ampcombi2/parsetables: - description: "A parsing tool to convert and summarise the outputs from multiple AMP detection tools in a standardized format." + description: "A parsing tool to convert and summarise the outputs from multiple + AMP detection tools in a standardized format." homepage: "https://github.com/Darcy220606/AMPcombi" documentation: "https://github.com/Darcy220606/AMPcombi" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" licence: ["MIT"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1', single_end:false ]` - - amp_input: - type: list - description: The path to the directory containing the results for the AMP tools for each processed sample or a list of files corresponding to each file generated by AMP tools. - pattern: "[*amptool.tsv, *amptool.tsv]" - - faa_input: - type: file - description: The path to the file corresponding to the respective protein fasta files with '.faa' extension. File names have to contain the corresponding sample name, i.e. sample_1.faa - pattern: "*.faa" - - gbk_input: - type: file - description: The path to the file corresponding to the respective annotated files with either '.gbk' or '.gbff' extensions. File names must contain the corresponding sample name, i.e. sample_1.faa where "sample_1" is the sample name. - pattern: "*.gbk" - - opt_amp_db: - type: directory - description: The path to the folder containing the fasta and tsv database files. - pattern: "*/" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_input: + type: list + description: The path to the directory containing the results for the AMP tools + for each processed sample or a list of files corresponding to each file generated + by AMP tools. + pattern: "[*amptool.tsv, *amptool.tsv]" + - - faa_input: + type: file + description: The path to the file corresponding to the respective protein fasta + files with '.faa' extension. File names have to contain the corresponding + sample name, i.e. sample_1.faa + pattern: "*.faa" + - - gbk_input: + type: file + description: The path to the file corresponding to the respective annotated + files with either '.gbk' or '.gbff' extensions. File names must contain the + corresponding sample name, i.e. sample_1.faa where "sample_1" is the sample + name. + pattern: "*.gbk" + - - opt_amp_db: + type: directory + description: The path to the folder containing the fasta and tsv database files. + pattern: "*/" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1', single_end:false ]` - sample_dir: - type: directory - description: The output directory that contains the summary output and related alignment files for one sample. - pattern: "/*" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/: + type: directory + description: The output directory that contains the summary output and related + alignment files for one sample. + pattern: "/*" - contig_gbks: - type: directory - description: The output subdirectory that contains the gbk files containing the AMP hits for each sample. - pattern: "/*/contig_gbks" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/contig_gbks/: + type: directory + description: The output subdirectory that contains the gbk files containing + the AMP hits for each sample. + pattern: "/*/contig_gbks" - txt: - type: file - description: An alignment file containing the results from the DIAMOND alignment step done on all AMP hits. - pattern: "/*/*_diamond_matches.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/${meta.id}_diamond_matches.txt: + type: file + description: An alignment file containing the results from the DIAMOND alignment + step done on all AMP hits. + pattern: "/*/*_diamond_matches.txt" - tsv: - type: file - description: A file containing the summary report of all predicted AMP hits from all AMP tools given as input, the corresponding taxonomic and functional classification from the alignment step and the estimated physiochemical properties. - pattern: "/*/*_ampcombi.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/${meta.id}_ampcombi.tsv: + type: file + description: A file containing the summary report of all predicted AMP hits + from all AMP tools given as input, the corresponding taxonomic and functional + classification from the alignment step and the estimated physiochemical properties. + pattern: "/*/*_ampcombi.tsv" - faa: - type: file - description: A fasta file containing the amino acid sequences of all predicted AMP hits. - pattern: "/*/*_amp.faa" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/${meta.id}_amp.faa: + type: file + description: A fasta file containing the amino acid sequences of all predicted + AMP hits. + pattern: "/*/*_amp.faa" - sample_log: - type: file - description: A log file that captures the standard output per sample in a log file. Can be activated by `--log`. - pattern: "/*/*.log" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - ${meta.id}/${meta.id}_ampcombi.log: + type: file + description: A log file that captures the standard output per sample in a log + file. Can be activated by `--log`. + pattern: "/*/*.log" - full_log: - type: file - description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. - pattern: "Ampcombi_parse_tables.log" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - Ampcombi_parse_tables.log: + type: file + description: A log file that captures the standard output for the entire process + in a log file. Can be activated by `--log`. + pattern: "Ampcombi_parse_tables.log" - results_db: - type: directory - description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. - pattern: "/amp_ref_database" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_ref_database/: + type: directory + description: If the AMP reference database is not provided by the user using + the flag `--amp_database', by default the DRAMP database will be downloaded, + filtered and stored in this folder. + pattern: "/amp_ref_database" - results_db_dmnd: - type: file - description: AMP reference database converted to DIAMOND database format. - pattern: "/amp_ref_database/*.dmnd" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_ref_database/*.dmnd: + type: file + description: AMP reference database converted to DIAMOND database format. + pattern: "/amp_ref_database/*.dmnd" - results_db_fasta: - type: file - description: AMP reference database fasta file, cleaned of diamond-uncompatible characters. - pattern: "/amp_ref_database/*.clean.fasta" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_ref_database/*.clean.fasta: + type: file + description: AMP reference database fasta file, cleaned of diamond-uncompatible + characters. + pattern: "/amp_ref_database/*.clean.fasta" - results_db_tsv: - type: file - description: AMP reference database in tsv-format with two columns containing header and sequence. - pattern: "/amp_ref_database/*.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_ref_database/*.tsv: + type: file + description: AMP reference database in tsv-format with two columns containing + header and sequence. + pattern: "/amp_ref_database/*.tsv" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@darcy220606" maintainers: diff --git a/modules/nf-core/ampir/environment.yml b/modules/nf-core/ampir/environment.yml index 8cb475d1..359e426c 100644 --- a/modules/nf-core/ampir/environment.yml +++ b/modules/nf-core/ampir/environment.yml @@ -1,7 +1,5 @@ -name: ampir channels: - conda-forge - bioconda - - defaults dependencies: - conda-forge::r-ampir=1.1.0 diff --git a/modules/nf-core/ampir/meta.yml b/modules/nf-core/ampir/meta.yml index 231cec54..571ddd86 100644 --- a/modules/nf-core/ampir/meta.yml +++ b/modules/nf-core/ampir/meta.yml @@ -1,57 +1,69 @@ name: "ampir" -description: A fast and user-friendly method to predict antimicrobial peptides (AMPs) from any given size protein dataset. ampir uses a supervised statistical machine learning approach to predict AMPs. +description: A fast and user-friendly method to predict antimicrobial peptides (AMPs) + from any given size protein dataset. ampir uses a supervised statistical machine + learning approach to predict AMPs. keywords: - ampir - amp - antimicrobial peptide prediction tools: - "ampir": - description: "A toolkit to predict antimicrobial peptides from protein sequences on a genome-wide scale." + description: "A toolkit to predict antimicrobial peptides from protein sequences + on a genome-wide scale." homepage: "https://github.com/Legana/ampir" documentation: "https://cran.r-project.org/web/packages/ampir/index.html" tool_dev_url: "https://github.com/Legana/ampir" doi: "10.1093/bioinformatics/btaa653" licence: ["GPL v2"] + identifier: biotools:ampir input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - faa: - type: file - description: FASTA file containing amino acid sequences - pattern: "*.{faa,fasta}" - - model: - type: string - description: Built-in model for AMP prediction - pattern: "{precursor,mature}" - - min_length: - type: integer - description: Minimum protein length for which predictions will be generated - pattern: "[0-9]+" - - min_probability: - type: float - description: Cut-off for AMP prediction - pattern: "[0-9].[0-9]+" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - faa: + type: file + description: FASTA file containing amino acid sequences + pattern: "*.{faa,fasta}" + - - model: + type: string + description: Built-in model for AMP prediction + pattern: "{precursor,mature}" + - - min_length: + type: integer + description: Minimum protein length for which predictions will be generated + pattern: "[0-9]+" + - - min_probability: + type: float + description: Cut-off for AMP prediction + pattern: "[0-9].[0-9]+" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - amps_faa: - type: file - description: File containing AMP predictions in amino acid FASTA format - pattern: "*.{faa}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.faa": + type: file + description: File containing AMP predictions in amino acid FASTA format + pattern: "*.{faa}" - amps_tsv: - type: file - description: File containing AMP predictions in TSV format - pattern: "*.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: File containing AMP predictions in TSV format + pattern: "*.tsv" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jasmezz" maintainers: diff --git a/modules/nf-core/amplify/predict/environment.yml b/modules/nf-core/amplify/predict/environment.yml index c980cf5e..e1cb5703 100644 --- a/modules/nf-core/amplify/predict/environment.yml +++ b/modules/nf-core/amplify/predict/environment.yml @@ -1,7 +1,5 @@ -name: amplify_predict channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::amplify=2.0.0 diff --git a/modules/nf-core/amplify/predict/meta.yml b/modules/nf-core/amplify/predict/meta.yml index 5ef93c83..cbe19f33 100644 --- a/modules/nf-core/amplify/predict/meta.yml +++ b/modules/nf-core/amplify/predict/meta.yml @@ -1,5 +1,6 @@ name: "amplify_predict" -description: AMPlify is an attentive deep learning model for antimicrobial peptide prediction. +description: AMPlify is an attentive deep learning model for antimicrobial peptide + prediction. keywords: - antimicrobial peptides - AMPs @@ -13,33 +14,37 @@ tools: tool_dev_url: "https://github.com/bcgsc/AMPlify" doi: "10.1186/s12864-022-08310-4" licence: ["GPL v3"] + identifier: biotools:amplify input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - faa: - type: file - description: amino acid sequences fasta - pattern: "*.{fa,fa.gz,faa,faa.gz,fasta,fasta.gz}" - - model_dir: - type: directory - description: Directory of where models are stored (optional) + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - faa: + type: file + description: amino acid sequences fasta + pattern: "*.{fa,fa.gz,faa,faa.gz,fasta,fasta.gz}" + - - model_dir: + type: directory + description: Directory of where models are stored (optional) output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - tsv: - type: file - description: amino acid sequences with prediction (AMP, non-AMP) and probability scores - pattern: "*.{tsv}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: amino acid sequences with prediction (AMP, non-AMP) and probability + scores + pattern: "*.{tsv}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/amrfinderplus/run/environment.yml b/modules/nf-core/amrfinderplus/run/environment.yml index 214f44f4..2744ce54 100644 --- a/modules/nf-core/amrfinderplus/run/environment.yml +++ b/modules/nf-core/amrfinderplus/run/environment.yml @@ -1,7 +1,5 @@ -name: amrfinderplus_run channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::ncbi-amrfinderplus=3.12.8 diff --git a/modules/nf-core/amrfinderplus/run/meta.yml b/modules/nf-core/amrfinderplus/run/meta.yml index 465927df..d081a2bd 100644 --- a/modules/nf-core/amrfinderplus/run/meta.yml +++ b/modules/nf-core/amrfinderplus/run/meta.yml @@ -6,50 +6,64 @@ keywords: - antibiotic resistance tools: - amrfinderplus: - description: AMRFinderPlus finds antimicrobial resistance and other genes in protein or nucleotide sequences. + description: AMRFinderPlus finds antimicrobial resistance and other genes in protein + or nucleotide sequences. homepage: https://github.com/ncbi/amr/wiki documentation: https://github.com/ncbi/amr/wiki tool_dev_url: https://github.com/ncbi/amr doi: "10.1038/s41598-021-91456-0" licence: ["Public Domain"] + identifier: biotools:amrfinderplus input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: Nucleotide or protein sequences in FASTA format - pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" - - db: - type: file - description: A compressed tarball of the AMRFinderPlus database to query - pattern: "*.tar.gz" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: Nucleotide or protein sequences in FASTA format + pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" + - - db: + type: file + description: A compressed tarball of the AMRFinderPlus database to query + pattern: "*.tar.gz" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - report: - type: file - description: AMRFinder+ final report - pattern: "*.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.tsv: + type: file + description: AMRFinder+ final report + pattern: "*.tsv" - mutation_report: - type: file - description: Report of organism-specific point-mutations - pattern: "*-mutations.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}-mutations.tsv: + type: file + description: Report of organism-specific point-mutations + pattern: "*-mutations.tsv" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" - tool_version: - type: string - description: The version of the tool in string format (useful for downstream tools such as hAMRronization) + - VER: + type: string + description: The version of the tool in string format (useful for downstream + tools such as hAMRronization) - db_version: - type: string - description: The version of the used database in string format (useful for downstream tools such as hAMRronization) + - DBVER: + type: string + description: The version of the used database in string format (useful for downstream + tools such as hAMRronization) authors: - "@rpetit3" - "@louperelo" diff --git a/modules/nf-core/amrfinderplus/update/environment.yml b/modules/nf-core/amrfinderplus/update/environment.yml index d08f0725..2744ce54 100644 --- a/modules/nf-core/amrfinderplus/update/environment.yml +++ b/modules/nf-core/amrfinderplus/update/environment.yml @@ -1,7 +1,5 @@ -name: amrfinderplus_update channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::ncbi-amrfinderplus=3.12.8 diff --git a/modules/nf-core/amrfinderplus/update/meta.yml b/modules/nf-core/amrfinderplus/update/meta.yml index 7a9345d6..574957e1 100644 --- a/modules/nf-core/amrfinderplus/update/meta.yml +++ b/modules/nf-core/amrfinderplus/update/meta.yml @@ -6,27 +6,26 @@ keywords: - antibiotic resistance tools: - amrfinderplus: - description: AMRFinderPlus finds antimicrobial resistance and other genes in protein or nucleotide sequences. + description: AMRFinderPlus finds antimicrobial resistance and other genes in protein + or nucleotide sequences. homepage: https://github.com/ncbi/amr/wiki documentation: https://github.com/ncbi/amr/wiki tool_dev_url: https://github.com/ncbi/amr doi: "10.1038/s41598-021-91456-0" licence: ["Public Domain"] + identifier: biotools:amrfinderplus # this module does have any input. output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - db: - type: file - description: The latest AMRFinder+ database in a compressed tarball - pattern: "*.tar.gz" + - amrfinderdb.tar.gz: + type: file + description: The latest AMRFinder+ database in a compressed tarball + pattern: "*.tar.gz" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" maintainers: diff --git a/modules/nf-core/antismash/antismashlite/environment.yml b/modules/nf-core/antismash/antismashlite/environment.yml index 227b5264..ce4491dc 100644 --- a/modules/nf-core/antismash/antismashlite/environment.yml +++ b/modules/nf-core/antismash/antismashlite/environment.yml @@ -1,7 +1,5 @@ -name: antismash_antismashlite channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::antismash-lite=7.1.0 diff --git a/modules/nf-core/antismash/antismashlite/meta.yml b/modules/nf-core/antismash/antismashlite/meta.yml index 21f506bd..63828343 100644 --- a/modules/nf-core/antismash/antismashlite/meta.yml +++ b/modules/nf-core/antismash/antismashlite/meta.yml @@ -23,110 +23,207 @@ tools: tool_dev_url: "https://github.com/antismash/antismash" doi: "10.1093/nar/gkab335" licence: ["AGPL v3"] + identifier: biotools:antismash input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - sequence_input: - type: file - description: nucleotide sequence file (annotated) - pattern: "*.{gbk, gb, gbff, genbank, embl, fasta, fna}" - - databases: - type: directory - description: | - Downloaded AntiSMASH databases (e.g. in the AntiSMASH installation directory - "data/databases") - pattern: "*/" - - antismash_dir: - type: directory - description: | - A local copy of an AntiSMASH installation folder. This is required when running with - docker and singularity (not required for conda), due to attempted 'modifications' of - files during database checks in the installation directory, something that cannot - be done in immutable docker/singularity containers. Therefore, a local installation - directory needs to be mounted (including all modified files from the downloading step) - to the container as a workaround. - pattern: "*/" - - gff: - type: file - description: Annotations in GFF3 format (only if sequence_input is in FASTA format) - pattern: "*.gff" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - sequence_input: + type: file + description: nucleotide sequence file (annotated) + pattern: "*.{gbk, gb, gbff, genbank, embl, fasta, fna}" + - - databases: + type: directory + description: | + Downloaded AntiSMASH databases (e.g. in the AntiSMASH installation directory + "data/databases") + pattern: "*/" + - - antismash_dir: + type: directory + description: | + A local copy of an AntiSMASH installation folder. This is required when running with + docker and singularity (not required for conda), due to attempted 'modifications' of + files during database checks in the installation directory, something that cannot + be done in immutable docker/singularity containers. Therefore, a local installation + directory needs to be mounted (including all modified files from the downloading step) + to the container as a workaround. + pattern: "*/" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - clusterblast_file: - type: file - description: Output of ClusterBlast algorithm - pattern: "clusterblast/*_c*.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/clusterblast/*_c*.txt: + type: file + description: Output of ClusterBlast algorithm + pattern: "clusterblast/*_c*.txt" - html_accessory_files: - type: directory - description: Accessory files for the HTML output - pattern: "{css/,images/,js/}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/{css,images,js}: + type: directory + description: Accessory files for the HTML output + pattern: "{css/,images/,js/}" - knownclusterblast_html: - type: file - description: Tables with MIBiG hits in HTML format - pattern: "knownclusterblast/region*/ctg*.html" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/knownclusterblast/region*/ctg*.html: + type: file + description: Tables with MIBiG hits in HTML format + pattern: "knownclusterblast/region*/ctg*.html" - knownclusterblast_dir: - type: directory - description: Directory with MIBiG hits - pattern: "knownclusterblast/" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/knownclusterblast/: + type: directory + description: Directory with MIBiG hits + pattern: "knownclusterblast/" - knownclusterblast_txt: - type: file - description: Tables with MIBiG hits - pattern: "knownclusterblast/*_c*.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/knownclusterblast/*_c*.txt: + type: file + description: Tables with MIBiG hits + pattern: "knownclusterblast/*_c*.txt" - svg_files_clusterblast: - type: file - description: SVG images showing the % identity of the aligned hits against their queries - pattern: "svg/clusterblast*.svg" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/svg/clusterblast*.svg: + type: file + description: SVG images showing the % identity of the aligned hits against their + queries + pattern: "svg/clusterblast*.svg" - svg_files_knownclusterblast: - type: file - description: SVG images showing the % identity of the aligned hits against their queries - pattern: "svg/knownclusterblast*.svg" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/svg/knownclusterblast*.svg: + type: file + description: SVG images showing the % identity of the aligned hits against their + queries + pattern: "svg/knownclusterblast*.svg" - gbk_input: - type: file - description: Nucleotide sequence and annotations in GenBank format; converted from input file - pattern: "*.gbk" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.gbk: + type: file + description: Nucleotide sequence and annotations in GenBank format; converted + from input file + pattern: "*.gbk" - json_results: - type: file - description: Nucleotide sequence and annotations in JSON format; converted from GenBank file (gbk_input) - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.json: + type: file + description: Nucleotide sequence and annotations in JSON format; converted from + GenBank file (gbk_input) + pattern: "*.json" - log: - type: file - description: Contains all the logging output that antiSMASH produced during its run - pattern: "*.log" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.log: + type: file + description: Contains all the logging output that antiSMASH produced during + its run + pattern: "*.log" - zip: - type: file - description: Contains a compressed version of the output folder in zip format - pattern: "*.zip" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.zip: + type: file + description: Contains a compressed version of the output folder in zip format + pattern: "*.zip" - gbk_results: - type: file - description: Nucleotide sequence and annotations in GenBank format; one file per antiSMASH hit - pattern: "*region*.gbk" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*region*.gbk: + type: file + description: Nucleotide sequence and annotations in GenBank format; one file + per antiSMASH hit + pattern: "*region*.gbk" - clusterblastoutput: - type: file - description: Raw BLAST output of known clusters previously predicted by antiSMASH using the built-in ClusterBlast algorithm - pattern: "clusterblastoutput.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/clusterblastoutput.txt: + type: file + description: Raw BLAST output of known clusters previously predicted by antiSMASH + using the built-in ClusterBlast algorithm + pattern: "clusterblastoutput.txt" - html: - type: file - description: Graphical web view of results in HTML format - patterN: "index.html" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/index.html: + type: file + description: Graphical web view of results in HTML format + patterN: "index.html" - knownclusterblastoutput: - type: file - description: Raw BLAST output of known clusters of the MIBiG database - pattern: "knownclusterblastoutput.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/knownclusterblastoutput.txt: + type: file + description: Raw BLAST output of known clusters of the MIBiG database + pattern: "knownclusterblastoutput.txt" - json_sideloading: - type: file - description: Sideloaded annotations of protoclusters and/or subregions (see antiSMASH documentation "Annotation sideloading") - pattern: "regions.js" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/regions.js: + type: file + description: Sideloaded annotations of protoclusters and/or subregions (see + antiSMASH documentation "Annotation sideloading") + pattern: "regions.js" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jasmezz" maintainers: diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml index b9323a93..ce4491dc 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml @@ -1,7 +1,5 @@ -name: antismash_antismashlitedownloaddatabases channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::antismash-lite=7.1.0 diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml index 010c6267..fdca8294 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml @@ -1,5 +1,7 @@ name: antismash_antismashlitedownloaddatabases -description: antiSMASH allows the rapid genome-wide identification, annotation and analysis of secondary metabolite biosynthesis gene clusters. This module downloads the antiSMASH databases for conda and docker/singularity runs. +description: antiSMASH allows the rapid genome-wide identification, annotation and + analysis of secondary metabolite biosynthesis gene clusters. This module downloads + the antiSMASH databases for conda and docker/singularity runs. keywords: - secondary metabolites - BGC @@ -22,36 +24,40 @@ tools: tool_dev_url: https://github.com/antismash/antismash doi: "10.1093/nar/gkab335" licence: ["AGPL v3"] + identifier: biotools:antismash input: - - database_css: - type: directory - description: | - antismash/outputs/html/css folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. - pattern: "css" - - database_detection: - type: directory - description: | - antismash/detection folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. - pattern: "detection" - - database_modules: - type: directory - description: | - antismash/modules folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. - pattern: "modules" + - - database_css: + type: directory + description: | + antismash/outputs/html/css folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. + pattern: "css" + - - database_detection: + type: directory + description: | + antismash/detection folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. + pattern: "detection" + - - database_modules: + type: directory + description: | + antismash/modules folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. + pattern: "modules" output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - database: - type: directory - description: Download directory for antiSMASH databases - pattern: "antismash_db" + - antismash_db: + type: directory + description: Download directory for antiSMASH databases + pattern: "antismash_db" - antismash_dir: - type: directory - description: | - antismash installation folder which is being modified during the antiSMASH database downloading step. The modified files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database and installation folder in pipelines. - pattern: "antismash_dir" + - antismash_dir: + type: directory + description: | + antismash installation folder which is being modified during the antiSMASH database downloading step. The modified files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database and installation folder in pipelines. + pattern: "antismash_dir" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jasmezz" maintainers: diff --git a/modules/nf-core/argnorm/environment.yml b/modules/nf-core/argnorm/environment.yml index 771b87c9..783995f2 100644 --- a/modules/nf-core/argnorm/environment.yml +++ b/modules/nf-core/argnorm/environment.yml @@ -1,7 +1,5 @@ -name: "argnorm" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::argnorm=0.5.0" diff --git a/modules/nf-core/argnorm/meta.yml b/modules/nf-core/argnorm/meta.yml index a977e863..84842b9c 100644 --- a/modules/nf-core/argnorm/meta.yml +++ b/modules/nf-core/argnorm/meta.yml @@ -1,5 +1,6 @@ name: "argnorm" -description: Normalize antibiotic resistance genes (ARGs) using the ARO ontology (developed by CARD). +description: Normalize antibiotic resistance genes (ARGs) using the ARO ontology (developed + by CARD). keywords: - amr - antimicrobial resistance @@ -11,49 +12,48 @@ keywords: - drug categorization tools: - "argnorm": - description: "Normalize antibiotic resistance genes (ARGs) using the ARO ontology (developed by CARD)." + description: "Normalize antibiotic resistance genes (ARGs) using the ARO ontology + (developed by CARD)." homepage: "https://argnorm.readthedocs.io/en/latest/" documentation: "https://argnorm.readthedocs.io/en/latest/" tool_dev_url: "https://github.com/BigDataBiology/argNorm" licence: ["MIT"] + identifier: biotools:argnorm input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1', single_end:false ]` - - - input_tsv: - type: file - description: ARG annotation output - pattern: "*.tsv" - - - tool: - type: string - description: ARG annotation tool used - pattern: "argsoap|abricate|deeparg|resfinder|amrfinderplus" - - - db: - type: string - description: Database used for ARG annotation - pattern: "sarg|ncbi|resfinder|deeparg|megares|argannot|resfinderfg" - + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - input_tsv: + type: file + description: ARG annotation output + pattern: "*.tsv" + - - tool: + type: string + description: ARG annotation tool used + pattern: "argsoap|abricate|deeparg|resfinder|amrfinderplus" + - - db: + type: string + description: Database used for ARG annotation + pattern: "sarg|ncbi|resfinder|deeparg|megares|argannot|resfinderfg" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1', single_end:false ]` - tsv: - type: file - description: Normalized argNorm output - pattern: "*.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - "*.tsv": + type: file + description: Normalized argNorm output + pattern: "*.tsv" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@Vedanth-Ramji" maintainers: diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index efb92265..b3c302f0 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -1,7 +1,5 @@ -name: bakta_bakta channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::bakta=1.9.3 diff --git a/modules/nf-core/bakta/bakta/meta.yml b/modules/nf-core/bakta/bakta/meta.yml index c0e53e2a..f947e61b 100644 --- a/modules/nf-core/bakta/bakta/meta.yml +++ b/modules/nf-core/bakta/bakta/meta.yml @@ -12,76 +12,134 @@ tools: tool_dev_url: https://github.com/oschwengers/bakta doi: "10.1099/mgen.0.000685" licence: ["GPL v3"] + identifier: biotools:bakta input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: | - FASTA file to be annotated. Has to contain at least a non-empty string dummy value. - - db: - type: file - description: | - Path to the Bakta database. Must have amrfinderplus database directory already installed within it (in a directory called 'amrfinderplus-db/'). - - proteins: - type: file - description: FASTA/GenBank file of trusted proteins to first annotate from (optional) - - prodigal_tf: - type: file - description: Training file to use for Prodigal (optional) + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: | + FASTA file to be annotated. Has to contain at least a non-empty string dummy value. + - - db: + type: file + description: | + Path to the Bakta database. Must have amrfinderplus database directory already installed within it (in a directory called 'amrfinderplus-db/'). + - - proteins: + type: file + description: FASTA/GenBank file of trusted proteins to first annotate from (optional) + - - prodigal_tf: + type: file + description: Training file to use for Prodigal (optional) output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - txt: - type: file - description: genome statistics and annotation summary - pattern: "*.txt" - - tsv: - type: file - description: annotations as simple human readble tab separated values - pattern: "*.tsv" - - gff: - type: file - description: annotations & sequences in GFF3 format - pattern: "*.gff3" - - gbff: - type: file - description: annotations & sequences in (multi) GenBank format - pattern: "*.gbff" - embl: - type: file - description: annotations & sequences in (multi) EMBL format - pattern: "*.embl" - - fna: - type: file - description: replicon/contig DNA sequences as FASTA - pattern: "*.fna" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.embl: + type: file + description: annotations & sequences in (multi) EMBL format + pattern: "*.embl" - faa: - type: file - description: CDS/sORF amino acid sequences as FASTA - pattern: "*.faa" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.faa: + type: file + description: CDS/sORF amino acid sequences as FASTA + pattern: "*.faa" - ffn: - type: file - description: feature nucleotide sequences as FASTA - pattern: "*.ffn" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.ffn: + type: file + description: feature nucleotide sequences as FASTA + pattern: "*.ffn" + - fna: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.fna: + type: file + description: replicon/contig DNA sequences as FASTA + pattern: "*.fna" + - gbff: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.gbff: + type: file + description: annotations & sequences in (multi) GenBank format + pattern: "*.gbff" + - gff: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.gff3: + type: file + description: annotations & sequences in GFF3 format + pattern: "*.gff3" - hypotheticals_tsv: - type: file - description: additional information on hypothetical protein CDS as simple human readble tab separated values - pattern: "*.hypotheticals.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.hypotheticals.tsv: + type: file + description: additional information on hypothetical protein CDS as simple human + readble tab separated values + pattern: "*.hypotheticals.tsv" - hypotheticals_faa: - type: file - description: hypothetical protein CDS amino acid sequences as FASTA - pattern: "*.hypotheticals.faa" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.hypotheticals.faa: + type: file + description: hypothetical protein CDS amino acid sequences as FASTA + pattern: "*.hypotheticals.faa" + - tsv: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.tsv: + type: file + description: annotations as simple human readble tab separated values + pattern: "*.tsv" + - txt: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.txt: + type: file + description: genome statistics and annotation summary + pattern: "*.txt" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" - "@oschwengers" diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index f6a53ff7..b3c302f0 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -1,7 +1,5 @@ -name: bakta_baktadbdownload channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::bakta=1.9.3 diff --git a/modules/nf-core/bakta/baktadbdownload/meta.yml b/modules/nf-core/bakta/baktadbdownload/meta.yml index 21acacda..a0a3a455 100644 --- a/modules/nf-core/bakta/baktadbdownload/meta.yml +++ b/modules/nf-core/bakta/baktadbdownload/meta.yml @@ -15,15 +15,18 @@ tools: tool_dev_url: https://github.com/oschwengers/bakta doi: "10.1099/mgen.0.000685" licence: ["GPL v3"] + identifier: biotools:bakta output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - db: - type: directory - description: BAKTA database directory - pattern: "db*/" + - db*: + type: directory + description: BAKTA database directory + pattern: "db*/" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" - "@jasmezz" diff --git a/modules/nf-core/deeparg/downloaddata/environment.yml b/modules/nf-core/deeparg/downloaddata/environment.yml index 87435be5..074c6501 100644 --- a/modules/nf-core/deeparg/downloaddata/environment.yml +++ b/modules/nf-core/deeparg/downloaddata/environment.yml @@ -1,7 +1,5 @@ -name: deeparg_downloaddata channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::deeparg=1.0.4 diff --git a/modules/nf-core/deeparg/downloaddata/meta.yml b/modules/nf-core/deeparg/downloaddata/meta.yml index 65fb3903..5df2887b 100644 --- a/modules/nf-core/deeparg/downloaddata/meta.yml +++ b/modules/nf-core/deeparg/downloaddata/meta.yml @@ -1,5 +1,6 @@ name: deeparg_downloaddata -description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes +description: A deep learning based approach to predict Antibiotic Resistance Genes + (ARGs) from metagenomes keywords: - download - database @@ -9,22 +10,26 @@ keywords: - prediction tools: - deeparg: - description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes + description: A deep learning based approach to predict Antibiotic Resistance Genes + (ARGs) from metagenomes homepage: https://github.com/gaarangoa/deeparg documentation: https://github.com/gaarangoa/deeparg tool_dev_url: https://github.com/gaarangoa/deeparg doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] + identifier: "" # No input required for download module. output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - db: - type: directory - description: Directory containing database required for deepARG. - pattern: "db/" + - db/: + type: directory + description: Directory containing database required for deepARG. + pattern: "db/" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/deeparg/predict/environment.yml b/modules/nf-core/deeparg/predict/environment.yml index aa686701..074c6501 100644 --- a/modules/nf-core/deeparg/predict/environment.yml +++ b/modules/nf-core/deeparg/predict/environment.yml @@ -1,7 +1,5 @@ -name: deeparg_predict channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::deeparg=1.0.4 diff --git a/modules/nf-core/deeparg/predict/meta.yml b/modules/nf-core/deeparg/predict/meta.yml index d62c2c5f..dbd63945 100644 --- a/modules/nf-core/deeparg/predict/meta.yml +++ b/modules/nf-core/deeparg/predict/meta.yml @@ -1,5 +1,6 @@ name: deeparg_predict -description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes +description: A deep learning based approach to predict Antibiotic Resistance Genes + (ARGs) from metagenomes keywords: - deeparg - antimicrobial resistance @@ -11,56 +12,81 @@ keywords: - metagenomes tools: - deeparg: - description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes + description: A deep learning based approach to predict Antibiotic Resistance Genes + (ARGs) from metagenomes homepage: https://github.com/gaarangoa/deeparg documentation: https://github.com/gaarangoa/deeparg tool_dev_url: https://github.com/gaarangoa/deeparg doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test' ] - - fasta: - type: file - description: FASTA file containing gene-like sequences - pattern: "*.{fasta,fa,fna}" - - model: - type: string - description: Which model to use, depending on input data. Either 'LS' or 'SS' for long or short sequences respectively - pattern: "LS|LS" - - db: - type: directory - description: Path to a directory containing the deepARG pre-built models - pattern: "*/" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test' ] + - fasta: + type: file + description: FASTA file containing gene-like sequences + pattern: "*.{fasta,fa,fna}" + - model: + type: string + description: Which model to use, depending on input data. Either 'LS' or 'SS' + for long or short sequences respectively + pattern: "LS|LS" + - - db: + type: directory + description: Path to a directory containing the deepARG pre-built models + pattern: "*/" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - daa: - type: file - description: Sequences of ARG-like sequences from DIAMOND alignment - pattern: "*.align.daa" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.align.daa": + type: file + description: Sequences of ARG-like sequences from DIAMOND alignment + pattern: "*.align.daa" - daa_tsv: - type: file - description: Alignments scores against ARG-like sequences from DIAMOND alignment - pattern: "*.align.daa.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.align.daa.tsv": + type: file + description: Alignments scores against ARG-like sequences from DIAMOND alignment + pattern: "*.align.daa.tsv" - arg: - type: file - description: Table containing sequences with an ARG-like probability of more than specified thresholds - pattern: "*.mapping.ARG" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.mapping.ARG": + type: file + description: Table containing sequences with an ARG-like probability of more + than specified thresholds + pattern: "*.mapping.ARG" - potential_arg: - type: file - description: Table containing sequences with an ARG-like probability of less than specified thresholds, and requires manual inspection - pattern: "*.mapping.potential.ARG" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.mapping.potential.ARG": + type: file + description: Table containing sequences with an ARG-like probability of less + than specified thresholds, and requires manual inspection + pattern: "*.mapping.potential.ARG" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/deepbgc/download/environment.yml b/modules/nf-core/deepbgc/download/environment.yml index 84d467f0..36cb903f 100644 --- a/modules/nf-core/deepbgc/download/environment.yml +++ b/modules/nf-core/deepbgc/download/environment.yml @@ -1,7 +1,5 @@ -name: deepbgc_download channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::deepbgc=0.1.31 diff --git a/modules/nf-core/deepbgc/download/meta.yml b/modules/nf-core/deepbgc/download/meta.yml index 6444dd41..4551e9a0 100644 --- a/modules/nf-core/deepbgc/download/meta.yml +++ b/modules/nf-core/deepbgc/download/meta.yml @@ -1,5 +1,6 @@ name: "deepbgc_download" -description: Database download module for DeepBGC which detects BGCs in bacterial and fungal genomes using deep learning. +description: Database download module for DeepBGC which detects BGCs in bacterial + and fungal genomes using deep learning. keywords: - database - download @@ -19,15 +20,18 @@ tools: tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" licence: ["MIT"] + identifier: biotools:DeepBGC output: + - db: + - deepbgc_db/: + type: directory + description: Directory containing the DeepBGC database + pattern: "deepbgc_db/" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - deepbgc_db: - type: directory - description: Contains reference database files - pattern: "deepbgc_db" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/deepbgc/download/tests/main.nf.test b/modules/nf-core/deepbgc/download/tests/main.nf.test new file mode 100644 index 00000000..a1c2c532 --- /dev/null +++ b/modules/nf-core/deepbgc/download/tests/main.nf.test @@ -0,0 +1,32 @@ +nextflow_process { + + name "Test Process DEEPBGC_DOWNLOAD" + script "../main.nf" + process "DEEPBGC_DOWNLOAD" + + tag "modules" + tag "modules_nfcore" + tag "deepbgc" + tag "deepbgc/download" + + test("deepbgc download db") { + + when { + process { + """ + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.db).match("db") }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + +} diff --git a/modules/nf-core/deepbgc/download/tests/main.nf.test.snap b/modules/nf-core/deepbgc/download/tests/main.nf.test.snap new file mode 100644 index 00000000..b71c00ee --- /dev/null +++ b/modules/nf-core/deepbgc/download/tests/main.nf.test.snap @@ -0,0 +1,39 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,4130f2ce0a4d43fc3d8e04f4935f908b" + ] + ], + "timestamp": "2023-12-04T13:10:01.115594047" + }, + "db": { + "content": [ + [ + [ + [ + [ + "product_activity.pkl:md5,90f0c010460e9df882cb057664a49f30", + "product_class.pkl:md5,f78a2eda240403d2f40643d42202f3ac" + ], + [ + "clusterfinder_geneborder.pkl:md5,ca4be7031ae9f70780f17c616a4fa5b5", + "clusterfinder_original.pkl:md5,2ca2429bb9bc99a401d1093c376b37aa", + "clusterfinder_retrained.pkl:md5,65679a3b61c562ff4b84bdb574bb6d93", + "deepbgc.pkl:md5,7e9218be79ba45bc9adb23bed3845dc1" + ] + ], + [ + "Pfam-A.31.0.clans.tsv:md5,a0a4590ffb2b33b83ef2b28f6ead886b", + "Pfam-A.31.0.hmm:md5,79a3328e4c95b13949a4489b19959fc5", + "Pfam-A.31.0.hmm.h3f:md5,cbca323cf8dd4e5e7c109114ec444162", + "Pfam-A.31.0.hmm.h3i:md5,5242332a3f6a60cd1ab634cd9331afd6", + "Pfam-A.31.0.hmm.h3m:md5,1fe946fa2b3bcde1d4b2bad732bce612", + "Pfam-A.31.0.hmm.h3p:md5,27b98a1ded123b6a1ef72db01927017c" + ] + ] + ] + ], + "timestamp": "2023-12-04T13:09:47.229121097" + } +} \ No newline at end of file diff --git a/modules/nf-core/deepbgc/download/tests/tags.yml b/modules/nf-core/deepbgc/download/tests/tags.yml new file mode 100644 index 00000000..6f1c7569 --- /dev/null +++ b/modules/nf-core/deepbgc/download/tests/tags.yml @@ -0,0 +1,2 @@ +deepbgc/download: + - "modules/nf-core/deepbgc/download/**" diff --git a/modules/nf-core/deepbgc/pipeline/environment.yml b/modules/nf-core/deepbgc/pipeline/environment.yml index fe0087a2..36cb903f 100644 --- a/modules/nf-core/deepbgc/pipeline/environment.yml +++ b/modules/nf-core/deepbgc/pipeline/environment.yml @@ -1,7 +1,5 @@ -name: deepbgc_pipeline channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::deepbgc=0.1.31 diff --git a/modules/nf-core/deepbgc/pipeline/meta.yml b/modules/nf-core/deepbgc/pipeline/meta.yml index 5f939eaa..186c7d30 100644 --- a/modules/nf-core/deepbgc/pipeline/meta.yml +++ b/modules/nf-core/deepbgc/pipeline/meta.yml @@ -17,73 +17,138 @@ tools: tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" licence: ["MIT"] + identifier: biotools:DeepBGC input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test' ] - - genome: - type: file - description: FASTA/GenBank/Pfam CSV file - pattern: "*.{fasta,fa,fna,gbk,csv}" - - db: - type: directory - description: Database path + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test' ] + - genome: + type: file + description: FASTA/GenBank/Pfam CSV file + pattern: "*.{fasta,fa,fna,gbk,csv}" + - - db: + type: directory + description: Database path output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test'] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - readme: - type: file - description: txt file containing description of output files - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/README.txt: + type: file + description: txt file containing description of output files + pattern: "*.{txt}" - log: - type: file - description: Log output of DeepBGC - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/LOG.txt: + type: file + description: Log output of DeepBGC + pattern: "*.{txt}" - json: - type: file - description: AntiSMASH JSON file for sideloading - pattern: "*.{json}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/${prefix}.antismash.json: + type: file + description: AntiSMASH JSON file for sideloading + pattern: "*.{json}" - bgc_gbk: - type: file - description: Sequences and features of all detected BGCs in GenBank format - pattern: "*.{bgc.gbk}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/${prefix}.bgc.gbk: + type: file + description: Sequences and features of all detected BGCs in GenBank format + pattern: "*.{bgc.gbk}" - bgc_tsv: - type: file - description: Table of detected BGCs and their properties - pattern: "*.{bgc.tsv}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/${prefix}.bgc.tsv: + type: file + description: Table of detected BGCs and their properties + pattern: "*.{bgc.tsv}" - full_gbk: - type: file - description: Fully annotated input sequence with proteins, Pfam domains (PFAM_domain features) and BGCs (cluster features) - pattern: "*.{full.gbk}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/${prefix}.full.gbk: + type: file + description: Fully annotated input sequence with proteins, Pfam domains (PFAM_domain + features) and BGCs (cluster features) + pattern: "*.{full.gbk}" - pfam_tsv: - type: file - description: Table of Pfam domains (pfam_id) from given sequence (sequence_id) in genomic order, with BGC detection scores - pattern: "*.{pfam.tsv}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/${prefix}.pfam.tsv: + type: file + description: Table of Pfam domains (pfam_id) from given sequence (sequence_id) + in genomic order, with BGC detection scores + pattern: "*.{pfam.tsv}" - bgc_png: - type: file - description: Detected BGCs plotted by their nucleotide coordinates - pattern: "*.{bgc.png}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/evaluation/${prefix}.bgc.png: + type: file + description: Detected BGCs plotted by their nucleotide coordinates + pattern: "*.{bgc.png}" - pr_png: - type: file - description: Precision-Recall curve based on predicted per-Pfam BGC scores - pattern: "*.{pr.png}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/evaluation/${prefix}.pr.png: + type: file + description: Precision-Recall curve based on predicted per-Pfam BGC scores + pattern: "*.{pr.png}" - roc_png: - type: file - description: ROC curve based on predicted per-Pfam BGC scores - pattern: "*.{roc.png}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/evaluation/${prefix}.roc.png: + type: file + description: ROC curve based on predicted per-Pfam BGC scores + pattern: "*.{roc.png}" - score_png: - type: file - description: BGC detection scores of each Pfam domain in genomic order - pattern: "*.{score.png}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test'] + - ${prefix}/evaluation/${prefix}.score.png: + type: file + description: BGC detection scores of each Pfam domain in genomic order + pattern: "*.{score.png}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" - "@jfy133" diff --git a/modules/nf-core/fargene/environment.yml b/modules/nf-core/fargene/environment.yml index 56629ff4..ade4d770 100644 --- a/modules/nf-core/fargene/environment.yml +++ b/modules/nf-core/fargene/environment.yml @@ -1,7 +1,5 @@ -name: fargene channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::fargene=0.1 diff --git a/modules/nf-core/fargene/meta.yml b/modules/nf-core/fargene/meta.yml index 9fc5ce0f..e1bcc5ea 100644 --- a/modules/nf-core/fargene/meta.yml +++ b/modules/nf-core/fargene/meta.yml @@ -1,5 +1,6 @@ name: fargene -description: tool that takes either fragmented metagenomic data or longer sequences as input and predicts and delivers full-length antiobiotic resistance genes as output. +description: tool that takes either fragmented metagenomic data or longer sequences + as input and predicts and delivers full-length antiobiotic resistance genes as output. keywords: - antibiotic resistance genes - ARGs @@ -8,94 +9,192 @@ keywords: - contigs tools: - fargene: - description: Fragmented Antibiotic Resistance Gene Identifier takes either fragmented metagenomic data or longer sequences as input and predicts and delivers full-length antiobiotic resistance genes as output + description: Fragmented Antibiotic Resistance Gene Identifier takes either fragmented + metagenomic data or longer sequences as input and predicts and delivers full-length + antiobiotic resistance genes as output homepage: https://github.com/fannyhb/fargene documentation: https://github.com/fannyhb/fargene tool_dev_url: https://github.com/fannyhb/fargene licence: ["MIT"] + identifier: biotools:fargene input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - input: - type: file - description: uncompressed fasta file or paired-end fastq files containing either genomes or longer contigs as nucleotide or protein sequences (fasta) or fragmented metagenomic reads (fastq) - pattern: "*.{fasta}" - - hmm_model: - type: string - description: name of custom hidden markov model to be used [pre-defined class_a, class_b_1_2, class_b_3, class_c, class_d_1, class_d_2, qnr, tet_efflux, tet_rpg, tet_enzyme] + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - input: + type: file + description: uncompressed fasta file or paired-end fastq files containing either + genomes or longer contigs as nucleotide or protein sequences (fasta) or fragmented + metagenomic reads (fastq) + pattern: "*.{fasta}" + - - hmm_model: + type: string + description: name of custom hidden markov model to be used [pre-defined class_a, + class_b_1_2, class_b_3, class_c, class_d_1, class_d_2, qnr, tet_efflux, tet_rpg, + tet_enzyme] output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - log: - type: file - description: log file - pattern: "*.{log}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.log": + type: file + description: log file + pattern: "*.{log}" - txt: - type: file - description: analysis summary text file - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/results_summary.txt: + type: file + description: analysis summary text file + pattern: "*.{txt}" - hmm: - type: file - description: output from hmmsearch (both single gene annotations + contigs) - pattern: "*.{out}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/hmmsearchresults/*.out: + type: file + description: output from hmmsearch (both single gene annotations + contigs) + pattern: "*.{out}" - hmm_genes: - type: file - description: output from hmmsearch (single gene annotations only) - pattern: "retrieved-*.{out}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/hmmsearchresults/retrieved-*.out: + type: file + description: output from hmmsearch (single gene annotations only) + pattern: "retrieved-*.{out}" - orfs: - type: file - description: open reading frames (ORFs) - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/predicted-orfs.fasta: + type: file + description: open reading frames (ORFs) + pattern: "*.{fasta}" - orfs_amino: - type: file - description: protein translation of open reading frames (ORFs) - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/predicted-orfs-amino.fasta: + type: file + description: protein translation of open reading frames (ORFs) + pattern: "*.{fasta}" - contigs: - type: file - description: (complete) contigs that passed the final full-length classification - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/retrieved-contigs.fasta: + type: file + description: (complete) contigs that passed the final full-length classification + pattern: "*.{fasta}" - contigs_pept: - type: file - description: parts of the contigs that passed the final classification step that aligned with the HMM, as amino acid sequences - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/retrieved-contigs-peptides.fasta: + type: file + description: parts of the contigs that passed the final classification step + that aligned with the HMM, as amino acid sequences + pattern: "*.{fasta}" - filtered: - type: file - description: sequences that passed the final classification step, but only the parts that where predicted by the HMM to be part of the gene - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/*filtered.fasta: + type: file + description: sequences that passed the final classification step, but only the + parts that where predicted by the HMM to be part of the gene + pattern: "*.{fasta}" - filtered_pept: - type: file - description: sequences from filtered.fasta, translated in the same frame as the gene is predicted to be located - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/predictedGenes/*filtered-peptides.fasta: + type: file + description: sequences from filtered.fasta, translated in the same frame as + the gene is predicted to be located + pattern: "*.{fasta}" - fragments: - type: file - description: All quality controlled retrieved fragments that were classified as positive, together with its read-pair, gathered in two files - pattern: "*.{fastq}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/retrievedFragments/all_retrieved_*.fastq: + type: file + description: All quality controlled retrieved fragments that were classified + as positive, together with its read-pair, gathered in two files + pattern: "*.{fastq}" - trimmed: - type: file - description: The quality controlled retrieved fragments from each input file. - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/retrievedFragments/trimmedReads/*.fasta: + type: file + description: The quality controlled retrieved fragments from each input file. + pattern: "*.{fasta}" - spades: - type: directory - description: The output from the SPAdes assembly - pattern: "spades_assembly" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/spades_assembly/*: + type: directory + description: The output from the SPAdes assembly + pattern: "spades_assembly" - metagenome: - type: file - description: The FASTQ to FASTA converted input files from metagenomic reads. - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/tmpdir/*.fasta: + type: file + description: The FASTQ to FASTA converted input files from metagenomic reads. + pattern: "*.{fasta}" - tmp: - type: file - description: The from FASTQ to FASTA converted input files and their translated input sequences. Are only saved if option --store-peptides is used. - pattern: "*.{fasta}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/tmpdir/*.out: + type: file + description: The from FASTQ to FASTA converted input files and their translated + input sequences. Are only saved if option --store-peptides is used. + pattern: "*.{fasta}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/gecco/run/environment.yml b/modules/nf-core/gecco/run/environment.yml index 9d7cde8d..7db7dc87 100644 --- a/modules/nf-core/gecco/run/environment.yml +++ b/modules/nf-core/gecco/run/environment.yml @@ -1,7 +1,5 @@ -name: gecco_run channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::gecco=0.9.10 diff --git a/modules/nf-core/gecco/run/meta.yml b/modules/nf-core/gecco/run/meta.yml index a2f4a726..6a557cea 100644 --- a/modules/nf-core/gecco/run/meta.yml +++ b/modules/nf-core/gecco/run/meta.yml @@ -1,5 +1,7 @@ name: "gecco_run" -description: GECCO is a fast and scalable method for identifying putative novel Biosynthetic Gene Clusters (BGCs) in genomic and metagenomic data using Conditional Random Fields (CRFs). +description: GECCO is a fast and scalable method for identifying putative novel Biosynthetic + Gene Clusters (BGCs) in genomic and metagenomic data using Conditional Random Fields + (CRFs). keywords: - bgc - detection @@ -13,53 +15,86 @@ tools: tool_dev_url: "https://github.com/zellerlab/GECCO" doi: "10.1101/2021.05.03.442509" licence: ["GPL v3"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - input: - type: file - description: A genomic file containing one or more sequences as input. Input type is any supported by Biopython (fasta, gbk, etc.) - pattern: "*" - - hmm: - type: file - description: Alternative HMM file(s) to use in HMMER format - pattern: "*.hmm" - - model_dir: - type: directory - description: Path to an alternative CRF (Conditional Random Fields) module to use + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - input: + type: file + description: A genomic file containing one or more sequences as input. Input + type is any supported by Biopython (fasta, gbk, etc.) + pattern: "*" + - hmm: + type: file + description: Alternative HMM file(s) to use in HMMER format + pattern: "*.hmm" + - - model_dir: + type: directory + description: Path to an alternative CRF (Conditional Random Fields) module to + use output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - genes: - type: file - description: TSV file containing detected/predicted genes with BGC probability scores. Will not be generated if no hits are found. - pattern: "*.genes.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.genes.tsv": + type: file + description: TSV file containing detected/predicted genes with BGC probability + scores. Will not be generated if no hits are found. + pattern: "*.genes.tsv" - features: - type: file - description: TSV file containing identified domains - pattern: "*.features.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.features.tsv": + type: file + description: TSV file containing identified domains + pattern: "*.features.tsv" - clusters: - type: file - description: TSV file containing coordinates of predicted clusters and BGC types. Will not be generated if no hits are found. - pattern: "*.clusters.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.clusters.tsv": + type: file + description: TSV file containing coordinates of predicted clusters and BGC types. Will + not be generated if no hits are found. + pattern: "*.clusters.tsv" - gbk: - type: file - description: Per cluster GenBank file (if found) containing sequence with annotations. Will not be generated if no hits are found. - pattern: "*.gbk" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*_cluster_*.gbk": + type: file + description: Per cluster GenBank file (if found) containing sequence with annotations. + Will not be generated if no hits are found. + pattern: "*.gbk" - json: - type: file - description: AntiSMASH v6 sideload JSON file (if --antismash-sideload) supplied. Will not be generated if no hits are found. - pattern: "*.gbk" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: AntiSMASH v6 sideload JSON file (if --antismash-sideload) supplied. + Will not be generated if no hits are found. + pattern: "*.gbk" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml index dfc02a7b..c7794856 100644 --- a/modules/nf-core/gunzip/environment.yml +++ b/modules/nf-core/gunzip/environment.yml @@ -1,8 +1,6 @@ -name: gunzip channels: - conda-forge - bioconda - - defaults dependencies: - conda-forge::grep=3.11 - conda-forge::sed=4.8 diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml index f32973a0..9066c035 100644 --- a/modules/nf-core/gunzip/meta.yml +++ b/modules/nf-core/gunzip/meta.yml @@ -10,25 +10,32 @@ tools: gzip is a file format and a software application used for file compression and decompression. documentation: https://www.gnu.org/software/gzip/manual/gzip.html licence: ["GPL-3.0-or-later"] + identifier: "" input: - - meta: - type: map - description: | - Optional groovy Map containing meta information - e.g. [ id:'test', single_end:false ] - - archive: - type: file - description: File to be compressed/uncompressed - pattern: "*.*" + - - meta: + type: map + description: | + Optional groovy Map containing meta information + e.g. [ id:'test', single_end:false ] + - archive: + type: file + description: File to be compressed/uncompressed + pattern: "*.*" output: - gunzip: - type: file - description: Compressed/uncompressed file - pattern: "*.*" + - meta: + type: file + description: Compressed/uncompressed file + pattern: "*.*" + - $gunzip: + type: file + description: Compressed/uncompressed file + pattern: "*.*" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@joseespinosa" - "@drpatelh" diff --git a/modules/nf-core/hamronization/abricate/environment.yml b/modules/nf-core/hamronization/abricate/environment.yml index 75f349f1..791b9c96 100644 --- a/modules/nf-core/hamronization/abricate/environment.yml +++ b/modules/nf-core/hamronization/abricate/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_abricate channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/abricate/meta.yml b/modules/nf-core/hamronization/abricate/meta.yml index 4a0867d6..b1346892 100644 --- a/modules/nf-core/hamronization/abricate/meta.yml +++ b/modules/nf-core/hamronization/abricate/meta.yml @@ -1,5 +1,6 @@ name: "hamronization_abricate" -description: Tool to convert and summarize ABRicate outputs using the hAMRonization specification +description: Tool to convert and summarize ABRicate outputs using the hAMRonization + specification keywords: - amr - antimicrobial resistance @@ -7,51 +8,61 @@ keywords: - abricate tools: - "hamronization": - description: "Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification" + description: "Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification" homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - report: - type: file - description: Output TSV or CSV file from ABRicate - pattern: "*.{csv,tsv}" - - format: - type: string - description: Type of report file to be produced - pattern: "tsv|json" - - software_version: - type: string - description: Version of ABRicate used - pattern: "[0-9].[0-9].[0-9]" - - reference_db_version: - type: string - description: Database version of ABRicate used - pattern: "[0-9][0-9][0-9][0-9]-[A-Z][a-z][a-z]-[0-9][0-9]" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - report: + type: file + description: Output TSV or CSV file from ABRicate + pattern: "*.{csv,tsv}" + - - format: + type: string + description: Type of report file to be produced + pattern: "tsv|json" + - - software_version: + type: string + description: Version of ABRicate used + pattern: "[0-9].[0-9].[0-9]" + - - reference_db_version: + type: string + description: Database version of ABRicate used + pattern: "[0-9][0-9][0-9][0-9]-[A-Z][a-z][a-z]-[0-9][0-9]" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised report in JSON format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: hAMRonised report in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised report in TSV format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: hAMRonised report in TSV format + pattern: "*.json" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jasmezz" maintainers: diff --git a/modules/nf-core/hamronization/amrfinderplus/environment.yml b/modules/nf-core/hamronization/amrfinderplus/environment.yml index 2f9cb27f..791b9c96 100644 --- a/modules/nf-core/hamronization/amrfinderplus/environment.yml +++ b/modules/nf-core/hamronization/amrfinderplus/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_amrfinderplus channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/amrfinderplus/meta.yml b/modules/nf-core/hamronization/amrfinderplus/meta.yml index c0997150..aba55b1f 100644 --- a/modules/nf-core/hamronization/amrfinderplus/meta.yml +++ b/modules/nf-core/hamronization/amrfinderplus/meta.yml @@ -1,5 +1,6 @@ name: "hamronization_amrfinderplus" -description: Tool to convert and summarize AMRfinderPlus outputs using the hAMRonization specification. +description: Tool to convert and summarize AMRfinderPlus outputs using the hAMRonization + specification. keywords: - amr - antimicrobial resistance @@ -9,51 +10,61 @@ keywords: - amrfinderplus tools: - "hamronization": - description: "Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification" + description: "Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification" homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - report: - type: file - description: Output .tsv file from AMRfinderPlus - pattern: "*.tsv" - - format: - type: string - description: Type of report file to be produced - pattern: "tsv|json" - - software_version: - type: string - description: Version of AMRfinder used - pattern: "[0-9].[0-9].[0-9]" - - reference_db_version: - type: string - description: Database version of ncbi_AMRfinder used - pattern: "[0-9]-[0-9]-[0-9].[0-9]" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - report: + type: file + description: Output .tsv file from AMRfinderPlus + pattern: "*.tsv" + - - format: + type: string + description: Type of report file to be produced + pattern: "tsv|json" + - - software_version: + type: string + description: Version of AMRfinder used + pattern: "[0-9].[0-9].[0-9]" + - - reference_db_version: + type: string + description: Database version of ncbi_AMRfinder used + pattern: "[0-9]-[0-9]-[0-9].[0-9]" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised report in JSON format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: hAMRonised report in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised report in TSV format - pattern: "*.tsv" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: hAMRonised report in TSV format + pattern: "*.tsv" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/hamronization/deeparg/environment.yml b/modules/nf-core/hamronization/deeparg/environment.yml index c9db54c6..791b9c96 100644 --- a/modules/nf-core/hamronization/deeparg/environment.yml +++ b/modules/nf-core/hamronization/deeparg/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_deeparg channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/deeparg/meta.yml b/modules/nf-core/hamronization/deeparg/meta.yml index de01196e..39149a34 100644 --- a/modules/nf-core/hamronization/deeparg/meta.yml +++ b/modules/nf-core/hamronization/deeparg/meta.yml @@ -1,5 +1,6 @@ name: hamronization_deeparg -description: Tool to convert and summarize DeepARG outputs using the hAMRonization specification +description: Tool to convert and summarize DeepARG outputs using the hAMRonization + specification keywords: - amr - antimicrobial resistance @@ -7,51 +8,61 @@ keywords: - deeparg tools: - hamronization: - description: Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification + description: Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification homepage: https://github.com/pha4ge/hAMRonization/ documentation: https://github.com/pha4ge/hAMRonization/ tool_dev_url: https://github.com/pha4ge/hAMRonization licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - report: - type: file - description: Output .mapping.ARG file from DeepARG - pattern: "*.mapping.ARG" - - format: - type: string - description: Type of report file to be produced - pattern: "tsv|json" - - software_version: - type: string - description: Version of DeepARG used - pattern: "[0-9].[0-9].[0-9]" - - reference_db_version: - type: integer - description: Database version of DeepARG used - pattern: "[0-9]" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - report: + type: file + description: Output .mapping.ARG file from DeepARG + pattern: "*.mapping.ARG" + - - format: + type: string + description: Type of report file to be produced + pattern: "tsv|json" + - - software_version: + type: string + description: Version of DeepARG used + pattern: "[0-9].[0-9].[0-9]" + - - reference_db_version: + type: integer + description: Database version of DeepARG used + pattern: "[0-9]" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised report in JSON format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: hAMRonised report in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised report in TSV format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: hAMRonised report in TSV format + pattern: "*.json" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/hamronization/fargene/environment.yml b/modules/nf-core/hamronization/fargene/environment.yml index 6507e7d4..791b9c96 100644 --- a/modules/nf-core/hamronization/fargene/environment.yml +++ b/modules/nf-core/hamronization/fargene/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_fargene channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/fargene/meta.yml b/modules/nf-core/hamronization/fargene/meta.yml index 45a3811d..efd3de36 100644 --- a/modules/nf-core/hamronization/fargene/meta.yml +++ b/modules/nf-core/hamronization/fargene/meta.yml @@ -1,5 +1,6 @@ name: "hamronization_fargene" -description: Tool to convert and summarize fARGene outputs using the hAMRonization specification +description: Tool to convert and summarize fARGene outputs using the hAMRonization + specification keywords: - amr - antimicrobial resistance @@ -9,51 +10,61 @@ keywords: - fARGene tools: - hamronization: - description: "Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification" + description: "Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification" homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - report: - type: file - description: Output .txt file from fARGene - pattern: "*.txt" - - format: - type: string - description: Type of report file to be produced - pattern: "tsv|json" - - software_version: - type: string - description: Version of fARGene used - pattern: "[0-9].[0-9].[0-9]" - - reference_db_version: - type: string - description: Database version of fARGene used - pattern: "[0-9].[0-9].[0-9]" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - report: + type: file + description: Output .txt file from fARGene + pattern: "*.txt" + - - format: + type: string + description: Type of report file to be produced + pattern: "tsv|json" + - - software_version: + type: string + description: Version of fARGene used + pattern: "[0-9].[0-9].[0-9]" + - - reference_db_version: + type: string + description: Database version of fARGene used + pattern: "[0-9].[0-9].[0-9]" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised report in JSON format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: hAMRonised report in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised report in TSV format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: hAMRonised report in TSV format + pattern: "*.json" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/hamronization/rgi/environment.yml b/modules/nf-core/hamronization/rgi/environment.yml index 91d03e49..791b9c96 100644 --- a/modules/nf-core/hamronization/rgi/environment.yml +++ b/modules/nf-core/hamronization/rgi/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_rgi channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/rgi/meta.yml b/modules/nf-core/hamronization/rgi/meta.yml index 0cca8502..525148e5 100644 --- a/modules/nf-core/hamronization/rgi/meta.yml +++ b/modules/nf-core/hamronization/rgi/meta.yml @@ -9,51 +9,61 @@ keywords: - rgi tools: - hamronization: - description: "Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification" + description: "Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification" homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - report: - type: file - description: Output .txt file from RGI - pattern: "*.txt" - - format: - type: string - description: Type of report file to be produced - pattern: "tsv|json" - - software_version: - type: string - description: Version of DeepARG used - pattern: "[0-9].[0-9].[0-9]" - - reference_db_version: - type: string - description: Database version of DeepARG used - pattern: "[0-9].[0-9].[0-9]" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - report: + type: file + description: Output .txt file from RGI + pattern: "*.txt" + - - format: + type: string + description: Type of report file to be produced + pattern: "tsv|json" + - - software_version: + type: string + description: Version of DeepARG used + pattern: "[0-9].[0-9].[0-9]" + - - reference_db_version: + type: string + description: Database version of DeepARG used + pattern: "[0-9].[0-9].[0-9]" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised report in JSON format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: hAMRonised report in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised report in TSV format - pattern: "*.json" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tsv": + type: file + description: hAMRonised report in TSV format + pattern: "*.json" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/hamronization/summarize/environment.yml b/modules/nf-core/hamronization/summarize/environment.yml index 1872a689..791b9c96 100644 --- a/modules/nf-core/hamronization/summarize/environment.yml +++ b/modules/nf-core/hamronization/summarize/environment.yml @@ -1,7 +1,5 @@ -name: hamronization_summarize channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/summarize/meta.yml b/modules/nf-core/hamronization/summarize/meta.yml index 7d4c7b68..54ceeff3 100644 --- a/modules/nf-core/hamronization/summarize/meta.yml +++ b/modules/nf-core/hamronization/summarize/meta.yml @@ -1,42 +1,49 @@ name: hamronization_summarize -description: Tool to summarize and combine all hAMRonization reports into a single file +description: Tool to summarize and combine all hAMRonization reports into a single + file keywords: - amr - antimicrobial resistance - reporting tools: - hamronization: - description: Tool to convert and summarize AMR gene detection outputs using the hAMRonization specification + description: Tool to convert and summarize AMR gene detection outputs using the + hAMRonization specification homepage: https://github.com/pha4ge/hAMRonization/ documentation: https://github.com/pha4ge/hAMRonization/ tool_dev_url: https://github.com/pha4ge/hAMRonization licence: ["GNU Lesser General Public v3 (LGPL v3)"] + identifier: biotools:hamronization input: - - reports: - type: file - description: List of multiple hAMRonization reports in either JSON or TSV format - pattern: "*.{json,tsv}" - - format: - type: string - description: Type of final combined report file to be produced - pattern: "tsv|json|interactive" + - - reports: + type: file + description: List of multiple hAMRonization reports in either JSON or TSV format + pattern: "*.{json,tsv}" + - - format: + type: string + description: Type of final combined report file to be produced + pattern: "tsv|json|interactive" output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: hAMRonised summary in JSON format - pattern: "*.json" + - hamronization_combined_report.json: + type: file + description: hAMRonised summary in JSON format + pattern: "*.json" - tsv: - type: file - description: hAMRonised summary in TSV format - pattern: "*.json" + - hamronization_combined_report.tsv: + type: file + description: hAMRonised summary in TSV format + pattern: "*.json" - html: - type: file - description: hAMRonised summary in HTML format - pattern: "*.html" + - hamronization_combined_report.html: + type: file + description: hAMRonised summary in HTML format + pattern: "*.html" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@jfy133" maintainers: diff --git a/modules/nf-core/hmmer/hmmsearch/environment.yml b/modules/nf-core/hmmer/hmmsearch/environment.yml index d672c2b3..c5ddec5d 100644 --- a/modules/nf-core/hmmer/hmmsearch/environment.yml +++ b/modules/nf-core/hmmer/hmmsearch/environment.yml @@ -1,7 +1,5 @@ -name: hmmer_hmmsearch channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::hmmer=3.4 diff --git a/modules/nf-core/hmmer/hmmsearch/meta.yml b/modules/nf-core/hmmer/hmmsearch/meta.yml index 39893c3b..0e078659 100644 --- a/modules/nf-core/hmmer/hmmsearch/meta.yml +++ b/modules/nf-core/hmmer/hmmsearch/meta.yml @@ -13,55 +13,79 @@ tools: tool_dev_url: https://github.com/EddyRivasLab/hmmer doi: "10.1371/journal.pcbi.1002195" licence: ["BSD"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - hmmfile: - type: file - description: One or more HMM profiles created with hmmbuild - pattern: "*.{hmm,hmm.gz}" - - seqdb: - type: file - description: Database of sequences in FASTA format - pattern: "*.{fasta,fna,faa,fa,fasta.gz,fna.gz,faa.gz,fa.gz}" - - write_align: - type: boolean - description: Flag to save optional alignment output. Specify with 'true' to save. - - write_target: - type: boolean - description: Flag to save optional per target summary. Specify with 'true' to save. - - write_domain: - type: boolean - description: Flag to save optional per domain summary. Specify with 'true' to save. + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - hmmfile: + type: file + description: One or more HMM profiles created with hmmbuild + pattern: "*.{hmm,hmm.gz}" + - seqdb: + type: file + description: Database of sequences in FASTA format + pattern: "*.{fasta,fna,faa,fa,fasta.gz,fna.gz,faa.gz,fa.gz}" + - write_align: + type: boolean + description: Flag to save optional alignment output. Specify with 'true' to + save. + - write_target: + type: boolean + description: Flag to save optional per target summary. Specify with 'true' to + save. + - write_domain: + type: boolean + description: Flag to save optional per domain summary. Specify with 'true' to + save. output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - output: - type: file - description: Human readable output summarizing hmmsearch results - pattern: "*.{txt.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.txt.gz": + type: file + description: Human readable output summarizing hmmsearch results + pattern: "*.{txt.gz}" - alignments: - type: file - description: Optional multiple sequence alignment (MSA) in Stockholm format - pattern: "*.{sto.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.sto.gz": + type: file + description: Optional multiple sequence alignment (MSA) in Stockholm format + pattern: "*.{sto.gz}" - target_summary: - type: file - description: Optional tabular (space-delimited) summary of per-target output - pattern: "*.{tbl.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.tbl.gz": + type: file + description: Optional tabular (space-delimited) summary of per-target output + pattern: "*.{tbl.gz}" - domain_summary: - type: file - description: Optional tabular (space-delimited) summary of per-domain output - pattern: "*.{domtbl.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.domtbl.gz": + type: file + description: Optional tabular (space-delimited) summary of per-domain output + pattern: "*.{domtbl.gz}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@Midnighter" maintainers: diff --git a/modules/nf-core/macrel/contigs/environment.yml b/modules/nf-core/macrel/contigs/environment.yml index e6c11226..bb5ce1a6 100644 --- a/modules/nf-core/macrel/contigs/environment.yml +++ b/modules/nf-core/macrel/contigs/environment.yml @@ -1,7 +1,5 @@ -name: macrel_contigs channels: - conda-forge - bioconda - - defaults dependencies: - - bioconda::macrel=1.2.0 + - bioconda::macrel=1.4.0 diff --git a/modules/nf-core/macrel/contigs/main.nf b/modules/nf-core/macrel/contigs/main.nf index 6b62a868..b8f8f522 100644 --- a/modules/nf-core/macrel/contigs/main.nf +++ b/modules/nf-core/macrel/contigs/main.nf @@ -4,8 +4,8 @@ process MACREL_CONTIGS { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/macrel:1.2.0--pyh5e36f6f_0': - 'biocontainers/macrel:1.2.0--pyh5e36f6f_0' }" + 'https://depot.galaxyproject.org/singularity/macrel:1.4.0--pyh7e72e81_0': + 'biocontainers/macrel:1.4.0--pyh7e72e81_0' }" input: tuple val(meta), path(fasta) @@ -35,6 +35,24 @@ process MACREL_CONTIGS { gzip --no-name ${prefix}/*.faa + cat <<-END_VERSIONS > versions.yml + "${task.process}": + macrel: \$(echo \$(macrel --version | sed 's/macrel //g')) + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + mkdir ${prefix} + + touch ${prefix}/${prefix}_log.txt + echo | gzip > ${prefix}/${prefix}.smorfs.faa.gz + echo | gzip > ${prefix}/${prefix}.all_orfs.faa.gz + echo | gzip > ${prefix}/${prefix}.prediction.gz + touch ${prefix}/${prefix}.md + + cat <<-END_VERSIONS > versions.yml "${task.process}": macrel: \$(echo \$(macrel --version | sed 's/macrel //g')) diff --git a/modules/nf-core/macrel/contigs/meta.yml b/modules/nf-core/macrel/contigs/meta.yml index ba0b0e6f..c1c03f42 100644 --- a/modules/nf-core/macrel/contigs/meta.yml +++ b/modules/nf-core/macrel/contigs/meta.yml @@ -1,5 +1,7 @@ name: macrel_contigs -description: A tool that mines antimicrobial peptides (AMPs) from (meta)genomes by predicting peptides from genomes (provided as contigs) and outputs all the predicted anti-microbial peptides found. +description: A tool that mines antimicrobial peptides (AMPs) from (meta)genomes by + predicting peptides from genomes (provided as contigs) and outputs all the predicted + anti-microbial peptides found. keywords: - AMP - antimicrobial peptides @@ -14,46 +16,76 @@ tools: tool_dev_url: https://github.com/BigDataBiology/macrel doi: "10.7717/peerj.10555" licence: ["MIT"] + identifier: biotools:macrel input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: A fasta file with nucleotide sequences. - pattern: "*.{fasta,fa,fna,fasta.gz,fa.gz,fna.gz}" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: A fasta file with nucleotide sequences. + pattern: "*.{fasta,fa,fna,fasta.gz,fa.gz,fna.gz}" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - amp_prediction: - type: file - description: A zipped file, with all predicted amps in a table format. - pattern: "*.prediction.gz" - smorfs: - type: file - description: A zipped fasta file containing aminoacid sequences showing the general gene prediction information in the contigs. - pattern: "*.smorfs.faa.gz" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*/*.smorfs.faa.gz": + type: file + description: A zipped fasta file containing aminoacid sequences showing the + general gene prediction information in the contigs. + pattern: "*.smorfs.faa.gz" - all_orfs: - type: file - description: A zipped fasta file containing amino acid sequences showing the general gene prediction information in the contigs. - pattern: "*.all_orfs.faa.gz" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*/*.all_orfs.faa.gz": + type: file + description: A zipped fasta file containing amino acid sequences showing the + general gene prediction information in the contigs. + pattern: "*.all_orfs.faa.gz" + - amp_prediction: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*/*.prediction.gz": + type: file + description: A zipped file, with all predicted amps in a table format. + pattern: "*.prediction.gz" - readme_file: - type: file - description: A readme file containing tool specific information (e.g. citations, details about the output, etc.). - pattern: "*.md" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*/*.md": + type: file + description: A readme file containing tool specific information (e.g. citations, + details about the output, etc.). + pattern: "*.md" - log_file: - type: file - description: A log file containing the information pertaining to the run. - pattern: "*_log.txt" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*/*_log.txt": + type: file + description: A log file containing the information pertaining to the run. + pattern: "*_log.txt" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@darcy220606" maintainers: diff --git a/modules/nf-core/macrel/contigs/tests/main.nf.test b/modules/nf-core/macrel/contigs/tests/main.nf.test new file mode 100644 index 00000000..5b641b1e --- /dev/null +++ b/modules/nf-core/macrel/contigs/tests/main.nf.test @@ -0,0 +1,66 @@ + +nextflow_process { + + name "Test Process MACREL_CONTIGS" + script "../main.nf" + process "MACREL_CONTIGS" + + tag "modules" + tag "modules_nfcore" + tag "macrel" + tag "macrel/contigs" + + test("test-macrel-contigs") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true) + ] + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.smorfs, + path(process.out.all_orfs[0][1]).linesGzip[0], + process.out.amp_prediction, + process.out.readme_file, + file(process.out.log_file[0][1]).name, + process.out.versions + ).match() + } + ) + } + } + + test("test-macrel-contigs-stub") { + options '-stub' + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true) + ] + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + +} diff --git a/modules/nf-core/macrel/contigs/tests/main.nf.test.snap b/modules/nf-core/macrel/contigs/tests/main.nf.test.snap new file mode 100644 index 00000000..3908c49c --- /dev/null +++ b/modules/nf-core/macrel/contigs/tests/main.nf.test.snap @@ -0,0 +1,150 @@ +{ + "test-macrel-contigs": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.smorfs.faa.gz:md5,2433037a55de266a1203759834849669" + ] + ], + ">k141_0_1 # 235 # 468 # -1 # ID=1_1;partial=00;start_type=ATG;rbs_motif=None;rbs_spacer=None;gc_cont=0.333", + [ + [ + { + "id": "test", + "single_end": false + }, + "test.prediction.gz:md5,c929d870dc197f9d5d36d3d5f683cbf4" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "README.md:md5,cf088d9256ff7b7730699f17b64b4028" + ] + ], + "test_log.txt", + [ + "versions.yml:md5,ab072d9245c9b28a8bc694e98795c924" + ] + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-30T20:48:49.632715" + }, + "test-macrel-contigs-stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.smorfs.faa.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.all_orfs.faa.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.prediction.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.md:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test", + "single_end": false + }, + "test_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + "versions.yml:md5,ab072d9245c9b28a8bc694e98795c924" + ], + "all_orfs": [ + [ + { + "id": "test", + "single_end": false + }, + "test.all_orfs.faa.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "amp_prediction": [ + [ + { + "id": "test", + "single_end": false + }, + "test.prediction.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "log_file": [ + [ + { + "id": "test", + "single_end": false + }, + "test_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "readme_file": [ + [ + { + "id": "test", + "single_end": false + }, + "test.md:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "smorfs": [ + [ + { + "id": "test", + "single_end": false + }, + "test.smorfs.faa.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "versions": [ + "versions.yml:md5,ab072d9245c9b28a8bc694e98795c924" + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-30T20:50:42.040416" + } +} \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml index 77b28f59..18547591 100644 --- a/modules/nf-core/mmseqs/createdb/environment.yml +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -1,7 +1,5 @@ -name: mmseqs_createdb channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createdb/meta.yml b/modules/nf-core/mmseqs/createdb/meta.yml index a011020b..c392a360 100644 --- a/modules/nf-core/mmseqs/createdb/meta.yml +++ b/modules/nf-core/mmseqs/createdb/meta.yml @@ -1,4 +1,3 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json name: "mmseqs_createdb" description: Create an MMseqs database from an existing FASTA/Q file @@ -11,35 +10,40 @@ keywords: - mmseqs2 tools: - "mmseqs": - description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + description: "MMseqs2: ultra fast and sensitive sequence search and clustering + suite" homepage: "https://github.com/soedinglab/MMseqs2" documentation: "https://mmseqs.com/latest/userguide.pdf" tool_dev_url: "https://github.com/soedinglab/MMseqs2" doi: "10.1093/bioinformatics/btw006" licence: ["GPL v3"] + identifier: biotools:mmseqs input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - - sequence: - type: file - description: Input sequences in FASTA/Q (zipped or unzipped) format to parse into an mmseqs database - pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,fastq,fastq.gz,fq,fq.gz}" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - sequence: + type: file + description: Input sequences in FASTA/Q (zipped or unzipped) format to parse + into an mmseqs database + pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,fastq,fastq.gz,fq,fq.gz}" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - db: - type: directory - description: The created MMseqs2 database + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - ${prefix}/: + type: directory + description: The created MMseqs2 database - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@Joon-Klaps" maintainers: diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml index 4840fc02..18547591 100644 --- a/modules/nf-core/mmseqs/createtsv/environment.yml +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -1,7 +1,5 @@ -name: mmseqs_createtsv channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createtsv/meta.yml b/modules/nf-core/mmseqs/createtsv/meta.yml index e85b066f..5a50ff34 100644 --- a/modules/nf-core/mmseqs/createtsv/meta.yml +++ b/modules/nf-core/mmseqs/createtsv/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json name: "mmseqs_createtsv" -description: Create a tsv file from a query and a target database as well as the result database +description: Create a tsv file from a query and a target database as well as the result + database keywords: - protein sequence - databases @@ -12,53 +12,58 @@ keywords: - tsv tools: - "mmseqs": - description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + description: "MMseqs2: ultra fast and sensitive sequence search and clustering + suite" homepage: "https://github.com/soedinglab/MMseqs2" documentation: "https://mmseqs.com/latest/userguide.pdf" tool_dev_url: "https://github.com/soedinglab/MMseqs2" doi: "10.1093/bioinformatics/btw006" licence: ["GPL v3"] + identifier: biotools:mmseqs input: # Only when we have meta - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - - db_result: - type: directory - description: an MMseqs2 database with result data - - meta2: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - - db_query: - type: directory - description: an MMseqs2 database with query data - - meta3: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - - db_target: - type: directory - description: an MMseqs2 database with target data + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_result: + type: directory + description: an MMseqs2 database with result data + - - meta2: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_query: + type: directory + description: an MMseqs2 database with query data + - - meta3: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_target: + type: directory + description: an MMseqs2 database with target data output: #Only when we have meta - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - tsv: - type: file - description: The resulting tsv file created using the query, target and result MMseqs databases - pattern: "*.{tsv}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - "*.tsv": + type: file + description: The resulting tsv file created using the query, target and result + MMseqs databases + pattern: "*.{tsv}" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@Joon-Klaps" maintainers: diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml index 3bf8437d..18547591 100644 --- a/modules/nf-core/mmseqs/databases/environment.yml +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -1,7 +1,5 @@ -name: mmseqs_databases channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf index 3e228b29..d43681ce 100644 --- a/modules/nf-core/mmseqs/databases/main.nf +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -11,8 +11,8 @@ process MMSEQS_DATABASES { val database output: - path "${prefix}/" , emit: database - path "versions.yml" , emit: versions + path "${prefix}/" , emit: database + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/modules/nf-core/mmseqs/databases/meta.yml b/modules/nf-core/mmseqs/databases/meta.yml index 803a87f6..be9380fb 100644 --- a/modules/nf-core/mmseqs/databases/meta.yml +++ b/modules/nf-core/mmseqs/databases/meta.yml @@ -1,4 +1,3 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json name: "mmseqs_databases" description: Download an mmseqs-formatted database @@ -9,24 +8,29 @@ keywords: - searching tools: - "mmseqs": - description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + description: "MMseqs2: ultra fast and sensitive sequence search and clustering + suite" homepage: "https://github.com/soedinglab/MMseqs2" documentation: "https://mmseqs.com/latest/userguide.pdf" tool_dev_url: "https://github.com/soedinglab/MMseqs2" doi: "10.1093/bioinformatics/btw006" licence: ["GPL v3"] + identifier: biotools:mmseqs input: - - database: - type: string - description: Database available through the mmseqs2 databases interface - see https://github.com/soedinglab/MMseqs2/wiki#downloading-databases for details + - - database: + type: string + description: Database available through the mmseqs2 databases interface - see + https://github.com/soedinglab/MMseqs2/wiki#downloading-databases for details output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - database: - type: directory - description: Directory containing processed mmseqs database + - ${prefix}/: + type: directory + description: Directory containing processed mmseqs database + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@prototaxites" maintainers: diff --git a/modules/nf-core/mmseqs/databases/tests/main.nf.test b/modules/nf-core/mmseqs/databases/tests/main.nf.test new file mode 100644 index 00000000..3fe5d200 --- /dev/null +++ b/modules/nf-core/mmseqs/databases/tests/main.nf.test @@ -0,0 +1,55 @@ + +nextflow_process { + + name "Test Process MMSEQS_DATABASES" + script "../main.nf" + process "MMSEQS_DATABASES" + + tag "modules" + tag "modules_nfcore" + tag "mmseqs" + tag "mmseqs/databases" + + test("test-mmseqs-databases") { + + when { + process { + """ + input[0] = "SILVA" + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.database[0]).listFiles().collect { it.name }.toSorted(), // unstable + process.out.versions + ).match() + } + ) + } + } + + test("test-mmseqs-databases-stub") { + options '-stub' + when { + process { + """ + input[0] = "SILVA" + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + +} diff --git a/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap new file mode 100644 index 00000000..00d3003e --- /dev/null +++ b/modules/nf-core/mmseqs/databases/tests/main.nf.test.snap @@ -0,0 +1,74 @@ +{ + "test-mmseqs-databases": { + "content": [ + [ + "database", + "database.dbtype", + "database.index", + "database.lookup", + "database.source", + "database.version", + "database_h", + "database_h.dbtype", + "database_h.index", + "database_mapping", + "database_taxonomy" + ], + [ + "versions.yml:md5,b038db45e5934b8f0f743449bbac01b4" + ] + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-09-06T15:43:58.454012" + }, + "test-mmseqs-databases-stub": { + "content": [ + { + "0": [ + [ + "database:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.version:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_mapping:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_taxonomy:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,49082428ec974e4ddb09a6ca2e9f21b3" + ], + "database": [ + [ + "database:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.lookup:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.source:md5,d41d8cd98f00b204e9800998ecf8427e", + "database.version:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_h.index:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_mapping:md5,d41d8cd98f00b204e9800998ecf8427e", + "database_taxonomy:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,49082428ec974e4ddb09a6ca2e9f21b3" + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-09-05T17:00:20.527628" + } +} \ No newline at end of file diff --git a/modules/nf-core/mmseqs/taxonomy/environment.yml b/modules/nf-core/mmseqs/taxonomy/environment.yml index fa40c277..65f1e5cd 100644 --- a/modules/nf-core/mmseqs/taxonomy/environment.yml +++ b/modules/nf-core/mmseqs/taxonomy/environment.yml @@ -1,9 +1,7 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "mmseqs_taxonomy" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::mmseqs2=15.6f452" diff --git a/modules/nf-core/mmseqs/taxonomy/meta.yml b/modules/nf-core/mmseqs/taxonomy/meta.yml index d836029c..15756feb 100644 --- a/modules/nf-core/mmseqs/taxonomy/meta.yml +++ b/modules/nf-core/mmseqs/taxonomy/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: "mmseqs_taxonomy" -description: Computes the lowest common ancestor by identifying the query sequence homologs against the target database. +description: Computes the lowest common ancestor by identifying the query sequence + homologs against the target database. keywords: - protein sequence - nucleotide sequence @@ -11,37 +11,41 @@ keywords: - mmseqs2 tools: - "mmseqs": - description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + description: "MMseqs2: ultra fast and sensitive sequence search and clustering + suite" homepage: "https://github.com/soedinglab/MMseqs2" documentation: "https://mmseqs.com/latest/userguide.pdf" tool_dev_url: "https://github.com/soedinglab/MMseqs2" doi: "10.1093/bioinformatics/btw006" licence: ["GPL v3"] + identifier: biotools:mmseqs input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - - db_query: - type: directory - description: An MMseqs2 database with query data - - db_target: - type: directory - description: an MMseqs2 database with target data including the taxonomy classification + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_query: + type: directory + description: An MMseqs2 database with query data + - - db_target: + type: directory + description: an MMseqs2 database with target data including the taxonomy classification output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'test', single_end:false ]` - db_taxonomy: - type: directory - description: An MMseqs2 database with target data including the taxonomy classification + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - ${prefix}_taxonomy: + type: directory + description: An MMseqs2 database with target data including the taxonomy classification - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@darcy220606" maintainers: diff --git a/modules/nf-core/prodigal/environment.yml b/modules/nf-core/prodigal/environment.yml index 85746534..7609bf3b 100644 --- a/modules/nf-core/prodigal/environment.yml +++ b/modules/nf-core/prodigal/environment.yml @@ -1,8 +1,6 @@ -name: prodigal channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::prodigal=2.6.3 - conda-forge::pigz=2.6 diff --git a/modules/nf-core/prodigal/meta.yml b/modules/nf-core/prodigal/meta.yml index a5d15d58..7d3d459e 100644 --- a/modules/nf-core/prodigal/meta.yml +++ b/modules/nf-core/prodigal/meta.yml @@ -1,55 +1,78 @@ name: prodigal -description: Prodigal (Prokaryotic Dynamic Programming Genefinding Algorithm) is a microbial (bacterial and archaeal) gene finding program +description: Prodigal (Prokaryotic Dynamic Programming Genefinding Algorithm) is a + microbial (bacterial and archaeal) gene finding program keywords: - prokaryotes - gene finding - microbial tools: - prodigal: - description: Prodigal (Prokaryotic Dynamic Programming Genefinding Algorithm) is a microbial (bacterial and archaeal) gene finding program + description: Prodigal (Prokaryotic Dynamic Programming Genefinding Algorithm) + is a microbial (bacterial and archaeal) gene finding program homepage: https://github.com/hyattpd/Prodigal documentation: https://github.com/hyattpd/prodigal/wiki tool_dev_url: https://github.com/hyattpd/Prodigal doi: "10.1186/1471-2105-11-119" licence: ["GPL v3"] + identifier: biotools:prodigal input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - genome: - type: file - description: fasta/fasta.gz file - - output_format: - type: string - description: Output format ("gbk"/"gff"/"sqn"/"sco") + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - genome: + type: file + description: fasta/fasta.gz file + - - output_format: + type: string + description: Output format ("gbk"/"gff"/"sqn"/"sco") output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - gene_annotations: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.${output_format}.gz: + type: file + description: gene annotations in output_format given as input + pattern: "*.{output_format}" - nucleotide_fasta: - type: file - description: nucleotide sequences file - pattern: "*.{fna}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.fna.gz: + type: file + description: nucleotide sequences file + pattern: "*.{fna}" - amino_acid_fasta: - type: file - description: protein translations file - pattern: "*.{faa}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}.faa.gz: + type: file + description: protein translations file + pattern: "*.{faa}" - all_gene_annotations: - type: file - description: complete starts file - pattern: "*.{_all.txt}" - - gene_annotations: - type: file - description: gene annotations in output_format given as input - pattern: "*.{output_format}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}_all.txt.gz: + type: file + description: complete starts file + pattern: "*.{_all.txt}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@grst" maintainers: diff --git a/modules/nf-core/prokka/meta.yml b/modules/nf-core/prokka/meta.yml index 9d82ffac..90745735 100644 --- a/modules/nf-core/prokka/meta.yml +++ b/modules/nf-core/prokka/meta.yml @@ -10,80 +10,151 @@ tools: homepage: https://github.com/tseemann/prokka doi: "10.1093/bioinformatics/btu153" licence: ["GPL v2"] + identifier: biotools:prokka input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: | - FASTA file to be annotated. Has to contain at least a non-empty string dummy value. - - proteins: - type: file - description: FASTA file of trusted proteins to first annotate from (optional) - - prodigal_tf: - type: file - description: Training file to use for Prodigal (optional) + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: | + FASTA file to be annotated. Has to contain at least a non-empty string dummy value. + - - proteins: + type: file + description: FASTA file of trusted proteins to first annotate from (optional) + - - prodigal_tf: + type: file + description: Training file to use for Prodigal (optional) output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - gff: - type: file - description: annotation in GFF3 format, containing both sequences and annotations - pattern: "*.{gff}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.gff: + type: file + description: annotation in GFF3 format, containing both sequences and annotations + pattern: "*.{gff}" - gbk: - type: file - description: annotation in GenBank format, containing both sequences and annotations - pattern: "*.{gbk}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.gbk: + type: file + description: annotation in GenBank format, containing both sequences and annotations + pattern: "*.{gbk}" - fna: - type: file - description: nucleotide FASTA file of the input contig sequences - pattern: "*.{fna}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.fna: + type: file + description: nucleotide FASTA file of the input contig sequences + pattern: "*.{fna}" - faa: - type: file - description: protein FASTA file of the translated CDS sequences - pattern: "*.{faa}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.faa: + type: file + description: protein FASTA file of the translated CDS sequences + pattern: "*.{faa}" - ffn: - type: file - description: nucleotide FASTA file of all the prediction transcripts (CDS, rRNA, tRNA, tmRNA, misc_RNA) - pattern: "*.{ffn}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.ffn: + type: file + description: nucleotide FASTA file of all the prediction transcripts (CDS, rRNA, + tRNA, tmRNA, misc_RNA) + pattern: "*.{ffn}" - sqn: - type: file - description: an ASN1 format "Sequin" file for submission to Genbank - pattern: "*.{sqn}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.sqn: + type: file + description: an ASN1 format "Sequin" file for submission to Genbank + pattern: "*.{sqn}" - fsa: - type: file - description: nucleotide FASTA file of the input contig sequences, used by "tbl2asn" to create the .sqn file - pattern: "*.{fsa}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.fsa: + type: file + description: nucleotide FASTA file of the input contig sequences, used by "tbl2asn" + to create the .sqn file + pattern: "*.{fsa}" - tbl: - type: file - description: feature Table file, used by "tbl2asn" to create the .sqn file - pattern: "*.{tbl}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.tbl: + type: file + description: feature Table file, used by "tbl2asn" to create the .sqn file + pattern: "*.{tbl}" - err: - type: file - description: unacceptable annotations - the NCBI discrepancy report. - pattern: "*.{err}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.err: + type: file + description: unacceptable annotations - the NCBI discrepancy report. + pattern: "*.{err}" - log: - type: file - description: contains all the output that Prokka produced during its run - pattern: "*.{log}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.log: + type: file + description: contains all the output that Prokka produced during its run + pattern: "*.{log}" - txt: - type: file - description: statistics relating to the annotated features found - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.txt: + type: file + description: statistics relating to the annotated features found + pattern: "*.{txt}" - tsv: - type: file - description: tab-separated file of all features (locus_tag,ftype,len_bp,gene,EC_number,COG,product) - pattern: "*.{tsv}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${prefix}/*.tsv: + type: file + description: tab-separated file of all features (locus_tag,ftype,len_bp,gene,EC_number,COG,product) + pattern: "*.{tsv}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" maintainers: diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml index 3e538e8c..b0bbc515 100644 --- a/modules/nf-core/pyrodigal/environment.yml +++ b/modules/nf-core/pyrodigal/environment.yml @@ -1,10 +1,8 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "pyrodigal" channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::pyrodigal=3.3.0 - conda-forge::pigz=2.8 diff --git a/modules/nf-core/pyrodigal/meta.yml b/modules/nf-core/pyrodigal/meta.yml index 0967606f..d8394d07 100644 --- a/modules/nf-core/pyrodigal/meta.yml +++ b/modules/nf-core/pyrodigal/meta.yml @@ -1,5 +1,6 @@ name: "pyrodigal" -description: Pyrodigal is a Python module that provides bindings to Prodigal, a fast, reliable protein-coding gene prediction for prokaryotic genomes. +description: Pyrodigal is a Python module that provides bindings to Prodigal, a fast, + reliable protein-coding gene prediction for prokaryotic genomes. keywords: - sort - annotation @@ -7,52 +8,75 @@ keywords: - prokaryote tools: - "pyrodigal": - description: "Pyrodigal is a Python module that provides bindings to Prodigal (ORF finder for microbial sequences) using Cython." + description: "Pyrodigal is a Python module that provides bindings to Prodigal + (ORF finder for microbial sequences) using Cython." homepage: "https://pyrodigal.readthedocs.org/" documentation: "https://pyrodigal.readthedocs.org/" tool_dev_url: "https://github.com/althonos/pyrodigal/" doi: "10.21105/joss.04296" licence: ["GPL v3"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: FASTA file - pattern: "*.{fasta.gz,fa.gz,fna.gz}" - - output_format: - type: string - description: Output format - pattern: "{gbk,gff}" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: FASTA file + pattern: "*.{fasta.gz,fa.gz,fna.gz}" + - - output_format: + type: string + description: Output format + pattern: "{gbk,gff}" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - annotations: - type: file - description: Gene annotations. The file format is specified via input channel "output_format". - pattern: "*.{gbk,gff}.gz" - - faa: - type: file - description: protein translations file - pattern: "*.{faa.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.${output_format}.gz": + type: file + description: Gene annotations. The file format is specified via input channel + "output_format". + pattern: "*.{gbk,gff}.gz" - fna: - type: file - description: nucleotide sequences file - pattern: "*.{fna.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.fna.gz": + type: file + description: nucleotide sequences file + pattern: "*.{fna.gz}" + - faa: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.faa.gz": + type: file + description: protein translations file + pattern: "*.{faa.gz}" - score: - type: file - description: all potential genes (with scores) - pattern: "*.{score.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.score.gz": + type: file + description: all potential genes (with scores) + pattern: "*.{score.gz}" + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@louperelo" maintainers: diff --git a/modules/nf-core/rgi/cardannotation/environment.yml b/modules/nf-core/rgi/cardannotation/environment.yml index f1c5872a..609693fe 100644 --- a/modules/nf-core/rgi/cardannotation/environment.yml +++ b/modules/nf-core/rgi/cardannotation/environment.yml @@ -1,7 +1,5 @@ -name: rgi_cardannotation channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::rgi=6.0.3 diff --git a/modules/nf-core/rgi/cardannotation/meta.yml b/modules/nf-core/rgi/cardannotation/meta.yml index 97e6911d..8aff020f 100644 --- a/modules/nf-core/rgi/cardannotation/meta.yml +++ b/modules/nf-core/rgi/cardannotation/meta.yml @@ -1,37 +1,46 @@ name: rgi_cardannotation -description: Preprocess the CARD database for RGI to predict antibiotic resistance from protein or nucleotide data +description: Preprocess the CARD database for RGI to predict antibiotic resistance + from protein or nucleotide data keywords: - bacteria - fasta - antibiotic resistance tools: - rgi: - description: This module preprocesses the downloaded Comprehensive Antibiotic Resistance Database (CARD) which can then be used as input for RGI. + description: This module preprocesses the downloaded Comprehensive Antibiotic + Resistance Database (CARD) which can then be used as input for RGI. homepage: https://card.mcmaster.ca documentation: https://github.com/arpcard/rgi tool_dev_url: https://github.com/arpcard/rgi doi: "10.1093/nar/gkz935" licence: ["https://card.mcmaster.ca/about"] + identifier: "" input: - - card: - type: directory - description: Directory containing the CARD database - pattern: "*/" + - - card: + type: directory + description: Directory containing the CARD database + pattern: "*/" output: - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - db: - type: directory - description: Directory containing the processed CARD database files - pattern: "*/" + - card_database_processed: + type: directory + description: Directory containing the processed CARD database files + pattern: "*/" - tool_version: - type: string - description: The version of the tool in string format (useful for downstream tools such as hAMRronization) + - RGI_VERSION: + type: string + description: The version of the tool in string format (useful for downstream + tools such as hAMRronization) - db_version: - type: string - description: The version of the used database in string format (useful for downstream tools such as hAMRronization) + - DB_VERSION: + type: string + description: The version of the used database in string format (useful for downstream + tools such as hAMRronization) + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" - "@jfy133" diff --git a/modules/nf-core/rgi/main/environment.yml b/modules/nf-core/rgi/main/environment.yml index f229cc21..609693fe 100644 --- a/modules/nf-core/rgi/main/environment.yml +++ b/modules/nf-core/rgi/main/environment.yml @@ -1,7 +1,5 @@ -name: rgi_main channels: - conda-forge - bioconda - - defaults dependencies: - bioconda::rgi=6.0.3 diff --git a/modules/nf-core/rgi/main/meta.yml b/modules/nf-core/rgi/main/meta.yml index 7e444c8b..9d9836c0 100644 --- a/modules/nf-core/rgi/main/meta.yml +++ b/modules/nf-core/rgi/main/meta.yml @@ -6,59 +6,86 @@ keywords: - antibiotic resistance tools: - rgi: - description: This tool provides a preliminary annotation of your DNA sequence(s) based upon the data available in The Comprehensive Antibiotic Resistance Database (CARD). Hits to genes tagged with Antibiotic Resistance ontology terms will be highlighted. As CARD expands to include more pathogens, genomes, plasmids, and ontology terms this tool will grow increasingly powerful in providing first-pass detection of antibiotic resistance associated genes. See license at CARD website + description: This tool provides a preliminary annotation of your DNA sequence(s) + based upon the data available in The Comprehensive Antibiotic Resistance Database + (CARD). Hits to genes tagged with Antibiotic Resistance ontology terms will + be highlighted. As CARD expands to include more pathogens, genomes, plasmids, + and ontology terms this tool will grow increasingly powerful in providing first-pass + detection of antibiotic resistance associated genes. See license at CARD website homepage: https://card.mcmaster.ca documentation: https://github.com/arpcard/rgi tool_dev_url: https://github.com/arpcard/rgi doi: "10.1093/nar/gkz935" licence: ["https://card.mcmaster.ca/about"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - fasta: - type: file - description: Nucleotide or protein sequences in FASTA format - pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" - - card: - type: directory - description: Directory containing the CARD database. This is expected to be the unarchived but otherwise unaltered download folder (see RGI documentation for download instructions). - pattern: "*/" - - wildcard: - type: directory - description: Directory containing the WildCARD database (optional). This is expected to be the unarchived but otherwise unaltered download folder (see RGI documentation for download instructions). - pattern: "*/" - + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - fasta: + type: file + description: Nucleotide or protein sequences in FASTA format + pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" + - - card: + type: directory + description: Directory containing the CARD database. This is expected to be + the unarchived but otherwise unaltered download folder (see RGI documentation + for download instructions). + pattern: "*/" + - - wildcard: + type: directory + description: Directory containing the WildCARD database (optional). This is + expected to be the unarchived but otherwise unaltered download folder (see + RGI documentation for download instructions). + pattern: "*/" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - json: - type: file - description: JSON formatted file with RGI results - pattern: "*.{json}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.json": + type: file + description: JSON formatted file with RGI results + pattern: "*.{json}" - tsv: - type: file - description: Tab-delimited file with RGI results - pattern: "*.{txt}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - "*.txt": + type: file + description: Tab-delimited file with RGI results + pattern: "*.{txt}" - tmp: - type: directory - description: Directory containing various intermediate files - pattern: "temp/" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - temp/: + type: directory + description: Directory containing various intermediate files + pattern: "temp/" - tool_version: - type: string - description: The version of the tool in string format (useful for downstream tools such as hAMRronization) + - RGI_VERSION: + type: string + description: The version of the tool in string format (useful for downstream + tools such as hAMRronization) - db_version: - type: string - description: The version of the used database in string format (useful for downstream tools such as hAMRronization) + - DB_VERSION: + type: string + description: The version of the used database in string format (useful for downstream + tools such as hAMRronization) + - versions: + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@rpetit3" - "@jfy133" diff --git a/modules/nf-core/seqkit/seq/environment.yml b/modules/nf-core/seqkit/seq/environment.yml index 74e0dd76..4f8058a9 100644 --- a/modules/nf-core/seqkit/seq/environment.yml +++ b/modules/nf-core/seqkit/seq/environment.yml @@ -1,9 +1,7 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "seqkit_seq" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::seqkit=2.8.1" diff --git a/modules/nf-core/seqkit/seq/meta.yml b/modules/nf-core/seqkit/seq/meta.yml index 8d4e2b16..7d32aba5 100644 --- a/modules/nf-core/seqkit/seq/meta.yml +++ b/modules/nf-core/seqkit/seq/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: "seqkit_seq" -description: Transforms sequences (extract ID, filter by length, remove gaps, reverse complement...) +description: Transforms sequences (extract ID, filter by length, remove gaps, reverse + complement...) keywords: - genomics - fasta @@ -18,30 +18,33 @@ tools: tool_dev_url: "https://github.com/shenwei356/seqkit" doi: "10.1371/journal.pone.0163962" licence: ["MIT"] + identifier: biotools:seqkit input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1' ]` - - fastx: - type: file - description: Input fasta/fastq file - pattern: "*.{fsa,fas,fa,fasta,fastq,fq,fsa.gz,fas.gz,fa.gz,fasta.gz,fastq.gz,fq.gz}" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1' ]` + - fastx: + type: file + description: Input fasta/fastq file + pattern: "*.{fsa,fas,fa,fasta,fastq,fq,fsa.gz,fas.gz,fa.gz,fasta.gz,fastq.gz,fq.gz}" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. `[ id:'sample1' ]` - fastx: - type: file - description: Output fasta/fastq file - pattern: "*.{fasta,fasta.gz,fastq,fastq.gz}" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1' ]` + - ${prefix}.*: + type: file + description: Output fasta/fastq file + pattern: "*.{fasta,fasta.gz,fastq,fastq.gz}" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@GallVp" maintainers: diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml index 56cc0fb1..017c259d 100644 --- a/modules/nf-core/tabix/bgzip/environment.yml +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -1,8 +1,7 @@ -name: tabix_bgzip channels: - conda-forge - bioconda - - defaults + dependencies: - - bioconda::tabix=1.11 - bioconda::htslib=1.20 + - bioconda::tabix=1.11 diff --git a/modules/nf-core/tabix/bgzip/meta.yml b/modules/nf-core/tabix/bgzip/meta.yml index 621d49ea..131e92cf 100644 --- a/modules/nf-core/tabix/bgzip/meta.yml +++ b/modules/nf-core/tabix/bgzip/meta.yml @@ -13,33 +13,42 @@ tools: documentation: http://www.htslib.org/doc/bgzip.html doi: 10.1093/bioinformatics/btp352 licence: ["MIT"] + identifier: biotools:tabix input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - input: - type: file - description: file to compress or to decompress + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - input: + type: file + description: file to compress or to decompress output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - output: - type: file - description: Output compressed/decompressed file - pattern: "*." + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${output}: + type: file + description: Output compressed/decompressed file + pattern: "*." - gzi: - type: file - description: Optional gzip index file for compressed inputs - pattern: "*.gzi" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - ${output}.gzi: + type: file + description: Optional gzip index file for compressed inputs + pattern: "*.gzi" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@joseespinosa" - "@drpatelh" diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index 4f498244..c7794856 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -1,8 +1,6 @@ -name: untar channels: - conda-forge - bioconda - - defaults dependencies: - conda-forge::grep=3.11 - conda-forge::sed=4.8 diff --git a/modules/nf-core/untar/meta.yml b/modules/nf-core/untar/meta.yml index a9a2110f..290346b3 100644 --- a/modules/nf-core/untar/meta.yml +++ b/modules/nf-core/untar/meta.yml @@ -10,30 +10,33 @@ tools: Extract tar.gz files. documentation: https://www.gnu.org/software/tar/manual/ licence: ["GPL-3.0-or-later"] + identifier: "" input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - archive: - type: file - description: File to be untar - pattern: "*.{tar}.{gz}" + - - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - archive: + type: file + description: File to be untar + pattern: "*.{tar}.{gz}" output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - untar: - type: directory - description: Directory containing contents of archive - pattern: "*/" + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - $prefix: + type: directory + description: Directory containing contents of archive + pattern: "*/" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@joseespinosa" - "@drpatelh" diff --git a/modules/nf-core/untar/untar.diff b/modules/nf-core/untar/untar.diff index 457dd66d..d020ffeb 100644 --- a/modules/nf-core/untar/untar.diff +++ b/modules/nf-core/untar/untar.diff @@ -1,4 +1,7 @@ Changes in module 'nf-core/untar' +'modules/nf-core/untar/environment.yml' is unchanged +'modules/nf-core/untar/meta.yml' is unchanged +Changes in 'untar/main.nf': --- modules/nf-core/untar/main.nf +++ modules/nf-core/untar/main.nf @@ -4,8 +4,8 @@ @@ -13,4 +16,7 @@ Changes in module 'nf-core/untar' input: tuple val(meta), path(archive) +'modules/nf-core/untar/tests/main.nf.test' is unchanged +'modules/nf-core/untar/tests/tags.yml' is unchanged +'modules/nf-core/untar/tests/main.nf.test.snap' is unchanged ************************************************************ From c762ac97c633150263919d2116e2905a4ffd8a2d Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 13:23:58 +0200 Subject: [PATCH 011/175] Remove check_max and max_ parameters --- conf/base.config | 100 ++++++++++++++-------------- conf/test_bgc_prokka.config | 5 -- conf/test_bgc_pyrodigal.config | 5 -- conf/test_nothing.config | 5 -- conf/test_preannotated.config | 5 -- conf/test_preannotated_bgc.config | 5 -- conf/test_prokka.config | 5 -- conf/test_taxonomy_bakta.config | 5 -- conf/test_taxonomy_prokka.config | 5 -- conf/test_taxonomy_pyrodigal.config | 5 -- 10 files changed, 50 insertions(+), 95 deletions(-) diff --git a/conf/base.config b/conf/base.config index 5a8fc2bc..b16699af 100644 --- a/conf/base.config +++ b/conf/base.config @@ -64,168 +64,168 @@ process { */ withName: GUNZIP { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: UNTAR { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: PROKKA { - memory = { check_max(8.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } - time = { check_max(8.h * task.attempt, 'time') } + memory = { 8.GB * task.attempt } + cpus = { 4 * task.attempt } + time = { 8.h * task.attempt } } withName: PRODIGAL_GBK { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: BAKTA_BAKTA { - memory = { check_max(64.GB * task.attempt, 'memory') } - cpus = { check_max(8 * task.attempt, 'cpus') } - time = { check_max(8.h * task.attempt, 'time') } + memory = { 64.GB * task.attempt } + cpus = { 8 * task.attempt } + time = { 8.h * task.attempt } } withName: ABRICATE_RUN { - memory = { check_max(2.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 2.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: AMRFINDERPLUS_RUN { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: DEEPARG_DOWNLOADDATA { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 - time = { check_max(2.h * task.attempt, 'time') } + time = { 2.h * task.attempt } } withName: DEEPARG_PREDICT { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: FARGENE { - memory = { check_max(2.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 2.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: RGI_MAIN { - memory = { check_max(28.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 28.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: AMPIR { - memory = { check_max(8.GB * task.attempt, 'memory') } + memory = { 8.GB * task.attempt } cpus = 1 } withName: AMPLIFY_PREDICT { - memory = { check_max(16.GB * task.attempt, 'memory') } + memory = { 16.GB * task.attempt } cpus = 1 - time = { check_max(24.h * task.attempt, 'time') } + time = { 24.h * task.attempt } } withName: AMP_HMMER_HMMSEARCH { - memory = { check_max(2.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 2.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: MACREL_CONTIGS { - memory = { check_max(4.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 4.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: BGC_HMMER_HMMSEARCH { - memory = { check_max(2.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 2.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: ANTISMASH_ANTISMASHLITE { - memory = { check_max(64.GB * task.attempt, 'memory') } - cpus = { check_max(8 * task.attempt, 'cpus') } - time = { check_max(12.h * task.attempt, 'time') } + memory = { 64.GB * task.attempt } + cpus = { 8 * task.attempt } + time = { 12.h * task.attempt } } withName: ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: DEEPBGC_DOWNLOAD { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 } withName: DEEPBGC_PIPELINE { - memory = { check_max(2.GB * task.attempt, 'memory') } + memory = { 2.GB * task.attempt } cpus = 1 - time = { check_max(24.h * task.attempt, 'time') } + time = { 24.h * task.attempt } } withName: GECCO_RUN { - memory = { check_max(16.GB * task.attempt, 'memory') } - cpus = { check_max(4 * task.attempt, 'cpus') } + memory = { 16.GB * task.attempt } + cpus = { 4 * task.attempt } } withName: HAMRONIZATION_ABRICATE { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: HAMRONIZATION_AMRFINDERPLUS { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: HAMRONIZATION_DEEPARG { - memory = { check_max(8.GB * task.attempt, 'memory') } + memory = { 8.GB * task.attempt } cpus = 1 } withName: HAMRONIZATION_RGI { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: HAMRONIZATION_FARGENE { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: HAMRONIZATION_SUMMARIZE { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: ARGNORM_DEEPARG { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: ARGNORM_ABRICATE { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: ARGNORM_AMRFINDERPLUS { - memory = { check_max(4.GB * task.attempt, 'memory') } + memory = { 4.GB * task.attempt } cpus = 1 } withName: AMPCOMBI2_PARSETABLES { - memory = { check_max(8.GB * task.attempt, 'memory') } - time = { check_max(2.h * task.attempt, 'time') } + memory = { 8.GB * task.attempt } + time = { 2.h * task.attempt } } withName: AMPCOMBI2_CLUSTER { - memory = { check_max(6.GB * task.attempt, 'memory') } - time = { check_max(2.h * task.attempt, 'time') } + memory = { 6.GB * task.attempt } + time = { 2.h * task.attempt } } } diff --git a/conf/test_bgc_prokka.config b/conf/test_bgc_prokka.config index 4d63b9c9..ece6902b 100644 --- a/conf/test_bgc_prokka.config +++ b/conf/test_bgc_prokka.config @@ -22,11 +22,6 @@ params { config_profile_name = 'BGC Prokka test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index 7169c35d..da83cbd6 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -22,11 +22,6 @@ params { config_profile_name = 'BGC Pyrodigal test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/conf/test_nothing.config b/conf/test_nothing.config index b14314af..91640a32 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -24,11 +24,6 @@ params { config_profile_name = 'Test nothing profile' config_profile_description = 'Minimal test dataset to check pipeline function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index fb7df238..764304e2 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -22,11 +22,6 @@ params { config_profile_name = 'ARG/AMP test profile - preannotated input' config_profile_description = 'Minimal test dataset to check pipeline function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index 9ff5fe17..70d5d1d5 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -22,11 +22,6 @@ params { config_profile_name = 'BGC test profile - preannotated input' config_profile_description = 'Minimal test dataset to check BGC workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' diff --git a/conf/test_prokka.config b/conf/test_prokka.config index 9dbdd212..fd576b81 100644 --- a/conf/test_prokka.config +++ b/conf/test_prokka.config @@ -22,11 +22,6 @@ params { config_profile_name = 'AMP/ARG Prokka test profile' config_profile_description = 'Minimal test dataset to check pipeline function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index a81a76f5..6763c48e 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -25,11 +25,6 @@ params { config_profile_name = 'Taxonomic classification test profile' config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index 2ce0203b..e126624f 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -25,11 +25,6 @@ params { config_profile_name = 'Taxonomic classification test profile' config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config index 8438e476..cbe89dc3 100644 --- a/conf/test_taxonomy_pyrodigal.config +++ b/conf/test_taxonomy_pyrodigal.config @@ -25,11 +25,6 @@ params { config_profile_name = 'Taxonomic classification test profile' config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '14.GB' - max_time = '6.h' - // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' From d739f419db3a76c79165c8fe358eb936c0a4e038 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 13:27:57 +0200 Subject: [PATCH 012/175] Update missing module --- modules.json | 2 +- .../nf-core/ampcombi2/cluster/environment.yml | 2 - modules/nf-core/ampcombi2/cluster/meta.yml | 52 +++++++++++-------- 3 files changed, 32 insertions(+), 24 deletions(-) diff --git a/modules.json b/modules.json index 05d5e9fa..ec386d66 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,7 @@ }, "ampcombi2/cluster": { "branch": "master", - "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "git_sha": "666652151335353eef2fcd58880bcef5bc2928e1", "installed_by": ["modules"] }, "ampcombi2/complete": { diff --git a/modules/nf-core/ampcombi2/cluster/environment.yml b/modules/nf-core/ampcombi2/cluster/environment.yml index aa5e5fe4..420c955b 100644 --- a/modules/nf-core/ampcombi2/cluster/environment.yml +++ b/modules/nf-core/ampcombi2/cluster/environment.yml @@ -1,9 +1,7 @@ --- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "ampcombi2_cluster" channels: - conda-forge - bioconda - - defaults dependencies: - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/cluster/meta.yml b/modules/nf-core/ampcombi2/cluster/meta.yml index 60949dc3..2e37a0c2 100644 --- a/modules/nf-core/ampcombi2/cluster/meta.yml +++ b/modules/nf-core/ampcombi2/cluster/meta.yml @@ -1,7 +1,7 @@ ---- # yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: "ampcombi2_cluster" -description: A submodule that clusters the merged AMP hits generated from ampcombi2/parsetables and ampcombi2/complete using MMseqs2 cluster. +description: A submodule that clusters the merged AMP hits generated from ampcombi2/parsetables + and ampcombi2/complete using MMseqs2 cluster. keywords: - antimicrobial peptides - amps @@ -12,36 +12,46 @@ keywords: - mmseqs2 tools: - ampcombi2/cluster: - description: "A tool for clustering all AMP hits found across many samples and supporting many AMP prediction tools." + description: "A tool for clustering all AMP hits found across many samples and + supporting many AMP prediction tools." homepage: "https://github.com/Darcy220606/AMPcombi" documentation: "https://github.com/Darcy220606/AMPcombi" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" licence: ["MIT"] + identifier: "" input: - - summary_file: - type: file - description: A file corresponding to the Ampcombi_summary.tsv that is generated by running 'ampcombi complete'. It is a file containing all the merged AMP results from all samples and all tools. - pattern: "*.tsv" - + - - summary_file: + type: file + description: A file corresponding to the Ampcombi_summary.tsv that is generated + by running 'ampcombi complete'. It is a file containing all the merged AMP + results from all samples and all tools. + pattern: "*.tsv" output: - cluster_tsv: - type: file - description: A file containing all the results from the merged input table 'Ampcombi_summary.tsv', but also including the cluster id number. The clustering is done using MMseqs2 cluster. - pattern: "*.tsv" + - Ampcombi_summary_cluster.tsv: + type: file + description: A file containing all the results from the merged input table 'Ampcombi_summary.tsv', + but also including the cluster id number. The clustering is done using MMseqs2 + cluster. + pattern: "*.tsv" - rep_cluster_tsv: - type: file - description: A file containing the representative sequences of the clusters estimated by the tool. The clustering is done using MMseqs2 cluster. - pattern: "*.tsv" + - Ampcombi_summary_cluster_representative_seq.tsv: + type: file + description: A file containing the representative sequences of the clusters + estimated by the tool. The clustering is done using MMseqs2 cluster. + pattern: "*.tsv" - log: - type: file - description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. - pattern: "*.log" + - Ampcombi_cluster.log: + type: file + description: A log file that captures the standard output for the entire process + in a log file. Can be activated by `--log`. + pattern: "*.log" - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - + - versions.yml: + type: file + description: File containing software versions + pattern: "versions.yml" authors: - "@darcy220606" maintainers: From ba2fc825fe4540da66a0e2bb02901a54c54af594 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 23 Oct 2024 14:32:41 +0200 Subject: [PATCH 013/175] Fix schema --- assets/schema_input.json | 23 ++++--- .../utils_nfcore_funcscan_pipeline/main.nf | 65 ++++++++++--------- 2 files changed, 44 insertions(+), 44 deletions(-) diff --git a/assets/schema_input.json b/assets/schema_input.json index 849651b2..c13fd75e 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -11,36 +11,35 @@ "type": "string", "pattern": "^\\S+$", "errorMessage": "Sample name must be provided and cannot contain spaces", - "meta": ["id"], - "unique": true + "meta": ["id"] }, "fasta": { "type": "string", "format": "file-path", "exists": true, "pattern": "^\\S+\\.(fasta|fas|fna|fa)(\\.gz)?$", - "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension `.fa.gz`, `.fna.gz` or `.fasta.gz`", - "unique": true + "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension `.fa.gz`, `.fna.gz` or `.fasta.gz`" }, "protein": { "type": "string", "format": "file-path", "exists": true, "pattern": "^\\S+\\.(faa|fasta)(\\.gz)?$", - "errorMessage": "Input file for peptide annotations has incorrect file format. File must end in `.fasta` or `.faa`", - "unique": true, - "dependentRequired": ["gbk"] + "errorMessage": "Input file for peptide annotations has incorrect file format. File must end in `.fasta` or `.faa`" }, "gbk": { "type": "string", "format": "file-path", "exists": true, "pattern": "^\\S+\\.(gbk|gbff)(\\.gz)?$", - "errorMessage": "Input file for feature annotations has incorrect file format. File must end in `.gbk.gz` or `.gbff.gz`", - "unique": true, - "dependentRequired": ["protein"] + "errorMessage": "Input file for feature annotations has incorrect file format. File must end in `.gbk.gz` or `.gbff.gz`" } }, - "required": ["sample", "fasta"] - } + "required": ["sample", "fasta"], + "dependentRequired": { + "protein": ["gbk"], + "gbk": ["protein"] + } + }, + "uniqueItems": true } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index adcf984e..c710304e 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -72,7 +72,7 @@ workflow PIPELINE_INITIALISATION { // Channel - .fromList(samplesheetToList(params.input, "${projectDir}/assets/schema_input.json")) + .fromList(samplesheetToList(input, "${projectDir}/assets/schema_input.json")) .set { ch_samplesheet } emit: @@ -144,7 +144,7 @@ def validateInputParameters() { antismash_database_dir = new File(params.bgc_antismash_db) antismash_install_dir = new File(params.bgc_antismash_installdir) if (antismash_database_dir.name == antismash_install_dir.name) { - error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: "" + antismash_install_dir.name + "".\nPlease make sure to name them differently, for example:\n - Database directory: " + antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") + error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: " + antismash_install_dir.name + ".\nPlease make sure to name them differently, for example:\n - Database directory: " + antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") } } @@ -212,7 +212,7 @@ def toolCitationText() { !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." - ].join(' ').trim().replaceAll(", \.", ".") + ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ "The following antimicrobial resistance gene screening tools were used:", @@ -223,7 +223,7 @@ def toolCitationText() { !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (Perovic et al. 2024)," : "", ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." - ].join(' ').trim().replaceAll(", +\.", ".") + ].join(' ').trim().replaceAll(', +.', ".") def bgc_text = [ "The following biosynthetic gene cluster screening tools were used:", @@ -232,7 +232,7 @@ def toolCitationText() { !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", params.bgc_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." - ].join(' ').replaceAll(", +\.", ".").trim() + ].join(' ').replaceAll(', +.', ".").trim() def postprocessing_text = "Run statistics were reported using MultiQC (Ewels et al. 2016)." @@ -249,45 +249,46 @@ def toolCitationText() { } def toolBibliographyText() { - // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? '
  • Author (2023) Pub name, Journal, DOI
    • " : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def preprocessing_text = "
  • Shen, W., Sipos, B., & Zhao, L. (2024). SeqKit2: A Swiss army knife for sequence and alignment processing. iMeta, e191. https://doi.org/10.1002/imt2.191
    • " + def preprocessing_text = '
  • Shen, W., Sipos, B., & Zhao, L. (2024). SeqKit2: A Swiss army knife for sequence and alignment processing. iMeta, e191. https://doi.org/10.1002/imt2.191
    • ' def annotation_text = [ - params.annotation_tool == 'prodigal' ? "
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119" : "", - params.annotation_tool == 'pyrodigal' ? "
  • Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. DOI: 10.21105/joss.04296
    • " : "", - params.annotation_tool == 'bakta' ? "
  • Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). DOI: 10.1099/mgen.0.000685
    • " : "", - params.annotation_tool == 'prokka' ? "
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • " : "" + params.annotation_tool == 'prodigal' ? '
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119
    • ' : "", + params.annotation_tool == 'pyrodigal' ? '
  • Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. DOI: 10.21105/joss.04296
    • ' : "", + params.annotation_tool == 'bakta' ? '
  • Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). DOI: 10.1099/mgen.0.000685
    • ' : "", + params.annotation_tool == 'prokka' ? '
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • ' : "" ].join(' ').trim() def amp_text = [ - !params.amp_skip_amplify ? "
  • Li, C., Sutherland, D., Hammond, S. A., Yang, C., Taho, F., Bergman, L., Houston, S., Warren, R. L., Wong, T., Hoang, L., Cameron, C. E., Helbing, C. C., & Birol, I. (2022). AMPlify: attentive deep learning model for discovery of novel antimicrobial peptides effective against WHO priority pathogens. BMC genomics, 23(1), 77. DOI: 10.1186/s12864-022-08310-4
    • " : "", - !params.amp_skip_macrel ? "
  • Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. DOI: 10.7717/peerj.10555
    • " : "", - !params.amp_skip_ampir ? "
  • Fingerhut, L., Miller, D. J., Strugnell, J. M., Daly, N. L., & Cooke, I. R. (2021). ampir: an R package for fast genome-wide prediction of antimicrobial peptides. Bioinformatics (Oxford, England), 36(21), 5262–5263. DOI: 10.1093/bioinformatics/btaa653
    • " : "", - "
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • " - ].join(' ').trim().replaceAll(", \.", ".") + !params.amp_skip_amplify ? '
  • Li, C., Sutherland, D., Hammond, S. A., Yang, C., Taho, F., Bergman, L., Houston, S., Warren, R. L., Wong, T., Hoang, L., Cameron, C. E., Helbing, C. C., & Birol, I. (2022). AMPlify: attentive deep learning model for discovery of novel antimicrobial peptides effective against WHO priority pathogens. BMC genomics, 23(1), 77. DOI: 10.1186/s12864-022-08310-4
    • ' : "", + !params.amp_skip_macrel ? '
  • Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. DOI: 10.7717/peerj.10555
    • ' : "", + !params.amp_skip_ampir ? '
  • Fingerhut, L., Miller, D. J., Strugnell, J. M., Daly, N. L., & Cooke, I. R. (2021). ampir: an R package for fast genome-wide prediction of antimicrobial peptides. Bioinformatics (Oxford, England), 36(21), 5262–5263. DOI: 10.1093/bioinformatics/btaa653
    • ' : "", + '
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • ' + ].join(' ').trim().replaceAll(', .', ".") def arg_text = [ - !params.arg_skip_fargene ? "
  • Berglund, F., Österlund, T., Boulund, F., Marathe, N. P., Larsson, D., & Kristiansson, E. (2019). Identification and reconstruction of novel antibiotic resistance genes from metagenomes. Microbiome, 7(1), 52. DOI: 10.1186/s40168-019-0670-1
    • " : "", - !params.arg_skip_rgi ? "
  • Alcock, B. P., Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Huynh, W., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2020). CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. Nucleic acids research, 48(D1), D517–D525. DOI: 10.1093/nar/gkz935
    • " : "", - !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", - !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", - !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", - !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. DOI: .
    • " : "", - "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " - ].join(' ').trim().replaceAll(", +\.", ".") + !params.arg_skip_fargene ? '
  • Berglund, F., Österlund, T., Boulund, F., Marathe, N. P., Larsson, D., & Kristiansson, E. (2019). Identification and reconstruction of novel antibiotic resistance genes from metagenomes. Microbiome, 7(1), 52. DOI: 10.1186/s40168-019-0670-1
    • ' : "", + !params.arg_skip_rgi ? '
  • Alcock, B. P., Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Huynh, W., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2020). CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. Nucleic acids research, 48(D1), D517–D525. DOI: 10.1093/nar/gkz935
    • ' : "", + !params.arg_skip_amrfinderplus ? '
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • ' : "", + !params.arg_skip_deeparg ? '
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z' : "", + !params.arg_skip_abricate ? '
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • ' : "", + !params.arg_skip_argnorm ? '
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. DOI: .
    • ' : "", + '
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • ' + ].join(' ').trim().replaceAll(', +.', ".") + def bgc_text = [ - !params.bgc_skip_antismash ? "
  • Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. DOI:
    • " : "", - !params.bgc_skip_deepbgc ? "
  • Hannigan, G. D., Prihoda, D., Palicka, A., Soukup, J., Klempir, O., Rampula, L., Durcak, J., Wurst, M., Kotowski, J., Chang, D., Wang, R., Piizzi, G., Temesi, G., Hazuda, D. J., Woelk, C. H., & Bitton, D. A. (2019). A deep learning genome-mining strategy for biosynthetic gene cluster prediction. Nucleic acids research, 47(18), e110. DOI: 10.1093/nar/gkz654
    • " : "", - !params.bgc_skip_gecco ? "
  • Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv DOI: 0.1101/2021.05.03.442509
    • " : "", - "
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • " - ].join(' ').replaceAll(", +\.", ".").trim() + !params.bgc_skip_antismash ? '
  • Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. DOI:
    • ' : "", + !params.bgc_skip_deepbgc ? '
  • Hannigan, G. D., Prihoda, D., Palicka, A., Soukup, J., Klempir, O., Rampula, L., Durcak, J., Wurst, M., Kotowski, J., Chang, D., Wang, R., Piizzi, G., Temesi, G., Hazuda, D. J., Woelk, C. H., & Bitton, D. A. (2019). A deep learning genome-mining strategy for biosynthetic gene cluster prediction. Nucleic acids research, 47(18), e110. DOI: 10.1093/nar/gkz654
    • ' : "", + !params.bgc_skip_gecco ? '
  • Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv DOI: 0.1101/2021.05.03.442509
    • ' : "", + '
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • ' + ].join(' ').replaceAll(', +.', ".").trim() - def postprocessing_text = "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • " + def postprocessing_text = '
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • ' // Special as reused in multiple subworkflows, and we don't want to cause duplicates - def hmmsearch_text = (params.run_amp_screening && params.amp_run_hmmsearch) || (params.run_bgc_screening && params.bgc_run_hmmsearch) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" + def hmmsearch_text = (params.run_amp_screening && params.amp_run_hmmsearch) || (params.run_bgc_screening && params.bgc_run_hmmsearch) ? '
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • ' : "" def reference_text = [ preprocessing_text, @@ -329,7 +330,7 @@ def methodsDescriptionText(mqc_methods_yaml) { meta["tool_citations"] = "" meta["tool_bibliography"] = "" - meta["tool_citations"] = toolCitationText().replaceAll(", \.", ".").replaceAll("\. \.", ".").replaceAll(", \.", ".") + meta["tool_citations"] = toolCitationText().replaceAll(', .', ".").replaceAll('. .', ".").replaceAll(', .', ".") meta["tool_bibliography"] = toolBibliographyText() From f4e13b30594ac61b0df62131bb128a4694dff6ee Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Tue, 19 Nov 2024 12:01:32 +0100 Subject: [PATCH 014/175] Update .nf-core.yml --- .nf-core.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.nf-core.yml b/.nf-core.yml index a8716c4b..9ba172bf 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -5,8 +5,7 @@ nf_core_version: 3.0.2 org_path: null repository_type: pipeline template: - author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James - A. Fellows Yates + author: Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates description: Pipeline for screening for functional components of assembled contigs force: false is_nfcore: true From 06852e978ec8bf84bead64736b9eb48379a1aba8 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 3 Dec 2024 08:59:45 +0100 Subject: [PATCH 015/175] update the amp db download script --- bin/ampcombi_download.py | 184 ++++++++++++++++++++++---------- modules/local/dramp_download.nf | 19 ++-- 2 files changed, 137 insertions(+), 66 deletions(-) diff --git a/bin/ampcombi_download.py b/bin/ampcombi_download.py index dd1373ce..c9a4f639 100755 --- a/bin/ampcombi_download.py +++ b/bin/ampcombi_download.py @@ -1,78 +1,144 @@ #!/usr/bin/env python3 ######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) +# Authors: [Anan Ibrahim](https://github.com/Darcy220606/AMPcombi), [Louisa Perelo](https://github.com/louperelo) # File: amp_database.py # Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c # This source code is licensed under the MIT license ######################################### -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond +# TITLE: Download the reference database specified by the user. import pandas as pd import requests import os -from datetime import datetime +import re import subprocess -from Bio import SeqIO -import tempfile -import shutil +import argparse +from datetime import datetime +from Bio.Seq import Seq +from Bio.SeqRecord import SeqRecord +from Bio import SeqIO ######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT +# FUNCTION: DOWNLOAD DATABASES AND CLEAN DRAMP and APD ######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") +def download_ref_db(database, threads): + """ + Downloads a specified AMP (antimicrobial peptide) reference database based on the + provided database name and saves it to the specified directory. + This supports downloading databases only from DRAMP, APD, and UniRef100. + Parameters: + ---------- + db : str + The directory path where the downloaded database should be saved. + database : str + The name of the database to download. Must be one of 'DRAMP', 'APD', or 'UniRef100'. + threads : int + Number of threads to use when downloading the UniRef100 database with `mmseqs`. + """ + # Check which database was given + if database == 'DRAMP': + # Create dir + db = 'amp_DRAMP_database' + os.makedirs(db, exist_ok=True) + # Download the file + try: + url = 'http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.txt' + response = requests.get(url, allow_redirects=True) + response.raise_for_status() # Check for any download errors + date = datetime.now().strftime("%Y_%m_%d") + with open(db + '/' + f'general_amps_{date}.txt', 'wb') as file: + file.write(response.content) + print(f"File downloaded successfully and saved to {db}/general_amps_{date}.txt") + # Create fasta version and clean it + db_df = pd.read_csv(f'{db}/general_amps_{date}.txt', sep='\t') + records = [] + valid_sequence_pattern = re.compile("^[ACDEFGHIKLMNPQRSTVWY]+$") + for index, row in db_df.iterrows(): + sequence = row['Sequence'] + if valid_sequence_pattern.match(sequence): + record = SeqRecord(Seq(sequence), id=str(row['DRAMP_ID']), description="") + records.append(record) + output_file = f'{db}/general_amps_{date}.fasta' + SeqIO.write(records, output_file, "fasta") + except requests.exceptions.RequestException as e: + print(f"Failed to download DRAMP AMP general database file: {e}") + return + + if database == 'APD': + # Create dir + db = 'amp_APD_database' + os.makedirs(db, exist_ok=True) + # Download the file + try: + url = 'https://aps.unmc.edu/assets/sequences/APD_sequence_release_09142020.fasta' + response = requests.get(url, allow_redirects=True, verify=False) # Disable SSL verification due to site certificate issue + response.raise_for_status() + content = response.text + print("APD AMP database downloaded successfully.") + except requests.exceptions.RequestException as e: + print(f"Failed to download content: {e}") + return + # Save the content line-by-line exactly as is + try: + with open(db + '/' + 'APD_orig.fasta', 'w') as file: + file.write(content) + with open(f'{db}/APD.fasta', 'w') as output_handle: + valid_sequence_pattern = re.compile("^[ACDEFGHIKLMNPQRSTVWY]+$") + for record in SeqIO.parse(f'{db}/APD_orig.fasta', "fasta"): + sequence = str(record.seq) + if valid_sequence_pattern.match(sequence): + SeqIO.write(record, output_handle, "fasta") + os.remove(db + '/' + 'APD_orig.fasta') + print(f"APD AMP database saved successfully to {db}/APD.fasta") + # Fasta to table + headers = [] + sequences = [] + seq_ids = [] + for i, record in enumerate(SeqIO.parse(f'{db}/APD.fasta', "fasta")): + sequence_id = record.description.split('|')[0] + headers.append(record.description) + sequences.append(str(record.seq)) + seq_ids.append(sequence_id) + db_df = pd.DataFrame({ + "APD_ID": seq_ids, + "APD_Description": headers, + "APD_Sequence": sequences}) + db_df.to_csv(f'{db}/APD.txt', sep='\t', index=False, header=True) + os.remove(db + '/' + 'APD.fasta') + # Table to fasta + records = [] + for index, row in db_df.iterrows(): + sequence = row['APD_Sequence'] + record = SeqRecord(Seq(sequence), id=str(row['APD_ID']), description="") + records.append(record) + output_file = f'{db}/APD.fasta' + SeqIO.write(records, output_file, "fasta") + except Exception as e: + print(f"Failed to save APD AMP database: {e}") + + if database == 'UniRef100': + # Create dir + db = 'amp_UniRef100_database' + os.makedirs(db, exist_ok=True) + # Download the file + try: + os.makedirs(f'{db}/mmseqs2', exist_ok=True) + command = f"mmseqs databases UniRef100 {db}/mmseqs2/ref_DB {db}/mmseqs2/tmp --remove-tmp-files true --threads {threads} -v 0" + subprocess.run(command, shell=True, check=True) + print(f"UniRef100 protein database downloaded successfully and saved to {db}/mmseqs2/UniRef100") + except subprocess.CalledProcessError as e: + print(f"Failed to download UniRef100 protein database: {e}") +if __name__ == "__main__": + parser = argparse.ArgumentParser( + description="Downloads a specified AMP (antimicrobial peptide) reference database based on the provided database name and saves it to the specified directory.") + parser.add_argument("--database_id", dest="database", type=str, required=True, choices=["DRAMP", "APD", "UniRef100"], + help="Database ID - one of DRAMP, APD, or UniRef100. This parameter is required.") + parser.add_argument("--threads", type=int, default=4, + help="Number of threads supplied to mmseqs databases. Only relevant in the case of 'UniRef100'. Default is 4.") -download_DRAMP("amp_ref_database") + args = parser.parse_args() + download_ref_db(args.database, args.threads) diff --git a/modules/local/dramp_download.nf b/modules/local/dramp_download.nf index 8b7eb2d1..7230834c 100644 --- a/modules/local/dramp_download.nf +++ b/modules/local/dramp_download.nf @@ -1,22 +1,27 @@ process DRAMP_DOWNLOAD { label 'process_single' - conda "bioconda::ampcombi=0.2.2" + conda "bioconda::ampcombi=2.0.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': - 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ampcombi:2.0.1--pyhdfd78af_0': + 'biocontainers/ampcombi:2.0.1--pyhdfd78af_0' }" + + input: + val database_id + val threads output: - path "amp_ref_database/" , emit: db - path "versions.yml" , emit: versions + path "amp_${database_id}_database" , emit: db + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/ """ - mkdir amp_ref_database/ - ampcombi_download.py + ampcombi_download.py \\ + --database_id $database_id \\ + --threads $threads cat <<-END_VERSIONS > versions.yml "${task.process}": From 3aac84a51fe16ff2e09a7720af6f49fd7c5fe32b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 3 Dec 2024 12:51:30 +0100 Subject: [PATCH 016/175] update to use ampcombi 2.0.1 --- conf/modules.config | 5 ++-- ...p_download.nf => amp_database_download.nf} | 9 +++---- nextflow.config | 5 ++-- subworkflows/local/amp.nf | 27 ++++++++++++------- 4 files changed, 28 insertions(+), 18 deletions(-) rename modules/local/{dramp_download.nf => amp_database_download.nf} (80%) diff --git a/conf/modules.config b/conf/modules.config index b8c8f747..a74bd80e 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -548,6 +548,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ + "--amp_database_dir ${params.amp_ampcombi_db_dir_path}", "--aminoacid_length ${params.amp_ampcombi_parsetables_aalength}", "--db_evalue ${params.amp_ampcombi_parsetables_dbevalue}", "--amp_cutoff ${params.amp_ampcombi_parsetables_cutoff}", @@ -674,9 +675,9 @@ process { ] } - withName: DRAMP_DOWNLOAD { + withName: AMP_DATABASE_DOWNLOAD { publishDir = [ - path: { "${params.outdir}/databases/dramp" }, + path: { "${params.outdir}/databases/${params.amp_ampcombi_db}" }, mode: params.publish_dir_mode, enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } diff --git a/modules/local/dramp_download.nf b/modules/local/amp_database_download.nf similarity index 80% rename from modules/local/dramp_download.nf rename to modules/local/amp_database_download.nf index 7230834c..8e2bc05a 100644 --- a/modules/local/dramp_download.nf +++ b/modules/local/amp_database_download.nf @@ -1,4 +1,4 @@ -process DRAMP_DOWNLOAD { +process AMP_DATABASE_DOWNLOAD { label 'process_single' conda "bioconda::ampcombi=2.0.1" @@ -8,11 +8,10 @@ process DRAMP_DOWNLOAD { input: val database_id - val threads output: - path "amp_${database_id}_database" , emit: db - path "versions.yml" , emit: versions + path "amp_${database_id}_database" , emit: db + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -21,7 +20,7 @@ process DRAMP_DOWNLOAD { """ ampcombi_download.py \\ --database_id $database_id \\ - --threads $threads + --threads ${task.cpus} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/nextflow.config b/nextflow.config index 49f88337..82c6eb5d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -119,8 +119,9 @@ params { amp_hmmsearch_savetargets = false amp_hmmsearch_savedomains = false - amp_ampcombi_db = null - amp_ampcombi_parsetables_cutoff = 0.6 + amp_ampcombi_db = 'DRAMP' + amp_ampcombi_db_dir_path = null + amp_ampcombi_parsetables_cutoff = 0.7 amp_ampcombi_parsetables_ampir = '.ampir.tsv' amp_ampcombi_parsetables_amplify = '.amplify.tsv' amp_ampcombi_parsetables_macrel = '.macrel.prediction' diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 88f75393..f63bf6c5 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -6,7 +6,7 @@ include { MACREL_CONTIGS } from '.. include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH } from '../../modules/nf-core/hmmer/hmmsearch/main' include { AMPLIFY_PREDICT } from '../../modules/nf-core/amplify/predict/main' include { AMPIR } from '../../modules/nf-core/ampir/main' -include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' +include { AMP_DATABASE_DOWNLOAD } from '../../modules/local/amp_database_download' include { AMPCOMBI2_PARSETABLES } from '../../modules/nf-core/ampcombi2/parsetables' include { AMPCOMBI2_COMPLETE } from '../../modules/nf-core/ampcombi2/complete' include { AMPCOMBI2_CLUSTER } from '../../modules/nf-core/ampcombi2/cluster' @@ -110,14 +110,23 @@ workflow AMP { gbk: it[3] } - if ( params.amp_ampcombi_db != null ) { - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db ) - } else { - DRAMP_DOWNLOAD() - ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) - ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db ) - } + //def ch_ampcombi_input_db + if ( params.ampcombi_db_dir_path != null ) { + ch_ampcombi_input_db = Channel.of( file(params.ampcombi_db_dir_path) ) + } else if (ch_ampcombi_input_db == null) { + AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db ) + ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) + ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db + } + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_ampcombi_input_db ) + //if ( params.ampcombi_db_dir_path != null ) { + // AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, params.ampcombi_db_dir_path ) + // } else { + // AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db ) + // ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) + // ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db + // AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_ampcombi_input_db ) + // } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() From d8f1f57de2e65e22c8301137b08778da84b1e63a Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 3 Dec 2024 15:04:42 +0100 Subject: [PATCH 017/175] fix parametrs --- conf/modules.config | 1 - nextflow.config | 4 ++-- subworkflows/local/amp.nf | 15 +++------------ 3 files changed, 5 insertions(+), 15 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index a74bd80e..59b5738f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -548,7 +548,6 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - "--amp_database_dir ${params.amp_ampcombi_db_dir_path}", "--aminoacid_length ${params.amp_ampcombi_parsetables_aalength}", "--db_evalue ${params.amp_ampcombi_parsetables_dbevalue}", "--amp_cutoff ${params.amp_ampcombi_parsetables_cutoff}", diff --git a/nextflow.config b/nextflow.config index 82c6eb5d..4c98910d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -121,12 +121,12 @@ params { amp_ampcombi_db = 'DRAMP' amp_ampcombi_db_dir_path = null - amp_ampcombi_parsetables_cutoff = 0.7 + amp_ampcombi_parsetables_cutoff = 0.6 amp_ampcombi_parsetables_ampir = '.ampir.tsv' amp_ampcombi_parsetables_amplify = '.amplify.tsv' amp_ampcombi_parsetables_macrel = '.macrel.prediction' amp_ampcombi_parsetables_hmmsearch = '.hmmer_hmmsearch.txt' - amp_ampcombi_parsetables_aalength = 100 + amp_ampcombi_parsetables_aalength = 120 amp_ampcombi_parsetables_dbevalue = 5 amp_ampcombi_parsetables_hmmevalue = 0.06 amp_ampcombi_parsetables_windowstopcodon = 60 diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index f63bf6c5..f64ec770 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -110,23 +110,14 @@ workflow AMP { gbk: it[3] } - //def ch_ampcombi_input_db - if ( params.ampcombi_db_dir_path != null ) { - ch_ampcombi_input_db = Channel.of( file(params.ampcombi_db_dir_path) ) - } else if (ch_ampcombi_input_db == null) { + if ( params.amp_ampcombi_db_dir_path != null ) { + ch_ampcombi_input_db = Channel.of( file(params.amp_ampcombi_db_dir_path) ) + } else { AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db ) ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db } AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_ampcombi_input_db ) - //if ( params.ampcombi_db_dir_path != null ) { - // AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, params.ampcombi_db_dir_path ) - // } else { - // AMP_DATABASE_DOWNLOAD( params.amp_ampcombi_db ) - // ch_versions = ch_versions.mix( AMP_DATABASE_DOWNLOAD.out.versions ) - // ch_ampcombi_input_db = AMP_DATABASE_DOWNLOAD.out.db - // AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db, ch_ampcombi_input_db ) - // } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() From e670a3c91d79b8eb3327a1da8cec4b5137cc229b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 3 Dec 2024 15:50:27 +0100 Subject: [PATCH 018/175] Update nf_schema --- nextflow_schema.json | 29 ++++++++++++++++++----------- 1 file changed, 18 insertions(+), 11 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 6b56c8f1..4dc2ed0f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -153,14 +153,14 @@ }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "number", - "default": 5.0, + "default": 5, "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `-s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "number", - "default": 2.0, + "default": 2, "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-history" @@ -628,9 +628,16 @@ "properties": { "amp_ampcombi_db": { "type": "string", - "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the directory(!) that contains the following reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nThe contents of the directory should have files such as `*.dmnd` and `*.fasta` in the top level.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", - "fa_icon": "fas fa-address-book" + "description": "The name of the database used to classify the AMPs.", + "help_text": "AMPcombi can use three different AMP databases to classify the recovered AMPS. These can either be: \n\n- [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/): Only general AMPs are downloaded and filtered to remove any entry that has an instance of non amino acid residues in their sequence.\n\n- [APD](https://aps.unmc.edu/): Only experimentally validated AMPs are present.\n\n- [UniRef100](https://academic.oup.com/bioinformatics/article/23/10/1282/197795): Combines a more general protein dataset including curated and non curated AMPs. Helpful for identifying the clusters to remove any potential false positives. Beware: If the thresholds are for ampcombi are not strict enough, alignment with this database can take a long time. \n\nBy default this is set to 'DRAMP'. Other valid options include 'APD' or 'UniRef100'.\n\nFor more information check the AMPcombi [documentation](https://ampcombi.readthedocs.io/en/main/usage.html#parse-tables).", + "fa_icon": "fas fa-address-book", + "default": "DRAMP", + "enum": ["DRAMP", "APD", "UniRef100"] + }, + "amp_ampcombi_db_dir_path": { + "type": "string", + "description": "The path to the folder containing the reference database files.", + "help_text": "The path to the folder containing the reference database files (`*.fasta` and `*.tsv`); a fasta file and the corresponding table with structural, functional and if reported taxonomic classifications. AMPcombi will then generate the corresponding `mmseqs2` directory, in which all binary files are prepared for the downstream alignment of teh recovered AMPs with [MMseqs2](https://github.com/soedinglab/MMseqs2). These can also be provided by the user by setting up an mmseqs2 compatible database using `mmseqs createdb *.fasta` in a directory called `mmseqs2`.\n\nExample file structure for the reference database supplied by the user:\n\n```bash\namp_DRAMP_database/\n\u251c\u2500\u2500 general_amps_2024_11_13.fasta\n\u251c\u2500\u2500 general_amps_2024_11_13.txt\n\u2514\u2500\u2500 mmseqs2\n \u251c\u2500\u2500 ref_DB\n \u251c\u2500\u2500 ref_DB.dbtype\n \u251c\u2500\u2500 ref_DB_h\n \u251c\u2500\u2500 ref_DB_h.dbtype\n \u251c\u2500\u2500 ref_DB_h.index\n \u251c\u2500\u2500 ref_DB.index\n \u251c\u2500\u2500 ref_DB.lookup\n \u2514\u2500\u2500 ref_DB.source\n\nFor more information check the AMPcombi [documentation](https://ampcombi.readthedocs.io/en/main/usage.html#parse-tables)." }, "amp_ampcombi_parsetables_cutoff": { "type": "number", @@ -641,14 +648,14 @@ }, "amp_ampcombi_parsetables_aalength": { "type": "integer", - "default": 100, + "default": 120, "description": "Filter out all amino acid fragments shorter than this number.", "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi2 summary table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", "fa_icon": "fas fa-ruler-horizontal" }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 5.0, + "default": 5, "description": "Remove all DRAMP annotations that have an e-value greater than this value.", "help_text": "This e-value is used as a cut-off for the annotations from the internal Diamond alignment step (against the DRAMP database by default). Any e-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" @@ -719,14 +726,14 @@ "properties": { "amp_ampcombi_cluster_covmode": { "type": "number", - "default": 0.0, + "default": 0, "description": "MMseqs2 coverage mode.", "help_text": "This assigns the coverage mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", "fa_icon": "far fa-circle" }, "amp_ampcombi_cluster_sensitivity": { "type": "number", - "default": 4.0, + "default": 4, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-arrows-alt-h" @@ -740,7 +747,7 @@ }, "amp_ampcombi_cluster_mode": { "type": "number", - "default": 1.0, + "default": 1, "description": "MMseqs2 clustering mode.", "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" @@ -788,7 +795,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1.0, + "default": -1, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" From 892b43de08298b07afc60c6255a11b87d202e21c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 3 Dec 2024 16:03:14 +0100 Subject: [PATCH 019/175] fix schema values --- nextflow_schema.json | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 4dc2ed0f..bc2eae35 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -153,14 +153,14 @@ }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "number", - "default": 5, + "default": 5.0, "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `-s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "number", - "default": 2, + "default": 2.0, "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-history" @@ -655,7 +655,7 @@ }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 5, + "default": 5.0, "description": "Remove all DRAMP annotations that have an e-value greater than this value.", "help_text": "This e-value is used as a cut-off for the annotations from the internal Diamond alignment step (against the DRAMP database by default). Any e-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" @@ -726,14 +726,14 @@ "properties": { "amp_ampcombi_cluster_covmode": { "type": "number", - "default": 0, + "default": 0.0, "description": "MMseqs2 coverage mode.", "help_text": "This assigns the coverage mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", "fa_icon": "far fa-circle" }, "amp_ampcombi_cluster_sensitivity": { "type": "number", - "default": 4, + "default": 4.0, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-arrows-alt-h" @@ -747,7 +747,7 @@ }, "amp_ampcombi_cluster_mode": { "type": "number", - "default": 1, + "default": 1.0, "description": "MMseqs2 clustering mode.", "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" @@ -795,7 +795,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" From 2d7758cd428899294fd3a87009f6658516742c35 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 4 Dec 2024 10:32:43 +0100 Subject: [PATCH 020/175] update the docs --- CHANGELOG.md | 8 ++++++++ docs/output.md | 19 ++++++++++--------- docs/usage.md | 27 ++++++++++++++++++++++++--- 3 files changed, 42 insertions(+), 12 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 6e889026..d535af2c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,10 +7,18 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` +- [#427](https://github.com/nf-core/funcscan/pull/427) Updated AMPcombi from v0.2.2 to v2.0.1. AMP now can use multiple other databases for classifications. (by @darcy220606) + ### `Fixed` +- [#427](https://github.com/nf-core/funcscan/pull/427) Fixed the AMP reference database issues reported by users, due to non-ASCII characters. (by @darcy220606) + ### `Dependencies` +| Tool | Previous version | New version | +| ------------- | ---------------- | ----------- | +| AMPcombi | 0.2.2 | 2.0.1 | + ### `Deprecated` ## v2.0.0 - [2024-09-05] diff --git a/docs/output.md b/docs/output.md index 9f71278a..5480716a 100644 --- a/docs/output.md +++ b/docs/output.md @@ -443,9 +443,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation [GECCO](https://gecco.embl.de) is a fast and scalable method for identifying putative novel Biosynthetic Gene Clusters (BGCs) in genomic and metagenomic data using Conditional Random Fields (CRFs). -### Summary tools - -[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm). +### Summary too](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm). #### AMPcombi @@ -457,15 +455,15 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `Ampcombi_parse_tables.log`: log file containing the run information from AMPcombi submodule `ampcombi2/parsetables` - `Ampcombi_complete.log`: log file containing the run information from AMPcombi submodule `ampcombi2/complete` - `Ampcombi_summary_cluster.tsv`: tab-separated table containing the clustered AMP hits. This is the output given when the taxonomic classification is not activated (pipeline default). - - `Ampcombi_summary_cluster_representative_seq.tsv`: tab-separated table containing the representative sequence of each cluster. This can be used in AMPcombi for constructing 3D structures using ColabFold. For more details on how to do this, please refer to the [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). + - `Ampcombi_summary_cluster_representative_seq.tsv`: tab-separated table containing the representative sequence of each cluster. This can be used in AMPcombi for constructing 3D structures using ColabFold. For more details on how to do this, please refer to the [AMPcombi documentation](https://ampcombi.readthedocs.io/en/main/). - `Ampcombi_cluster.log`: log file containing the run information from AMPcombi submodule `ampcombi2/cluster` - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. This is the same output as `Ampcombi_summary_cluster.tsv` file but with taxonomic classification of the contig. - `/contig_gbks`: contains all the contigs in gbk format that an AMP was found on using the custom parameters - `/*_ampcombi.log`: a log file generated by AMPcombi - `/*_ampcombi.tsv`: summarised output in tsv format for each sample - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample - AMP summary table header descriptions + - `/*_mmseqs_matches.txt*`: alignment file generated by NMseqs2 for each sample + AMP summary table header descriptions using DRAMP as reference database | Table column | Description | | ------------------------- | ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | @@ -477,9 +475,9 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation | `prob_amplify` | Probability associated with the AMP prediction using `AMPLIFY` | | `evalue_hmmer` | Expected number of false positives (nonhomologous sequences) with a similar of higher score. This stands for how significant the hit is, the lower the evalue, the more significant the hit | | `aa_sequence` | Amino acid sequence that forms part of the contig and is AMP encoding | -| `target_id` | [DRAMP](http://dramp.cpu-bioinfor.org/) ID within the database found to be similar to the predicted AMP by `DIAMOND` alignment | +| `target_id` | [DRAMP](http://dramp.cpu-bioinfor.org/) ID within the database found to be similar to the predicted AMP by `MMseqs2` alignment | | `pident` | Percentage identity of amino acid residues that fully aligned between the `DRAMP` sequence and the predicted AMP sequence | -| `evalue` | Number of alignments of similar or better qualities that can be expected when searching a database of similar size with a random sequence distribution. This is generated by `DIAMOND` alignments using the [DRAMP](http://dramp.cpu-bioinfor.org/) AMP database. The lower the value the more significant that the hit is positive. An e-value of < 0.001 means that the this hit will be found by chance once per 1,0000 queries | +| `evalue` | Number of alignments of similar or better qualities that can be expected when searching a database of similar size with a random sequence distribution. This is generated by `MMseqs2` alignments using the [DRAMP](http://dramp.cpu-bioinfor.org/) AMP database. The lower the value the more significant that the hit is positive. An e-value of < 0.001 means that the this hit will be found by chance once per 1,0000 queries | | `Sequence` | Sequence corresponding to the `DRAMP` ID found to be similar to the predicted AMP sequence | | `Sequence_length` | Number of amino acid residues in the `DRAMP` sequence | | `Name` | Full name of the peptide copied from the database it was uploaded to | @@ -510,7 +508,10 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation