adapt for public repo

Author: ChiahsinChu

.github/workflows/mirror.yml

@@ -25,5 +25,5 @@ jobs:
         env:
           SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
         with:
-          source-repo: "[email protected]:ChiahsinChu/ec-MLP.git"
-          destination-repo: "[email protected]:chiahsinchu/ec-MLP.git"
+          source-repo: "[email protected]:${{ github.repository }}.git"
+          destination-repo: "[email protected]:${{ github.repository_owner }}/ec-MLP.git"

.github/workflows/ci.yml .github/workflows/test_python.yml.github/workflows/ci.yml renamed to .github/workflows/test_python.yml

@@ -1,10 +1,9 @@
-name: CI
+name: Test Python
 
 on:
   push:
-    branches:
-      - main
-      - devel
+    branches-ignore:
+      - gh_pages
   pull_request:
 
 jobs:
@@ -15,6 +14,15 @@ jobs:
       - name: Checkout repository
         uses: actions/checkout@v4
 
+      - name: Free Disk Space for Python
+        uses: endersonmenezes/free-disk-space@v3
+        with:
+          remove_android: true
+          remove_dotnet: true
+          remove_folders: "/usr/share/swift /usr/local/julia"
+          rm_cmd: "rmz" # NEW: Faster deletion
+          rmz_version: "3.1.1" # NEW: Specify rmz version
+
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
@@ -23,30 +31,26 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install deepmd-kit[gpu,cu12,torch]
+          pip install deepmd-kit[gpu,cu12,torch]==3.1.1
           pip install .[test,torch_admp]  # Install package with test dependencies
 
       - name: Test with pytest
         run: |
-          pytest --cov --junitxml=junit.xml --cov-report=xml
+          pytest --cov=ec_mlp tests --junitxml=junit.xml --cov-report=xml
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v5
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
-          slug: ChiahsinChu/ec-MLP
-          file: ./coverage.xml
+          slug: ${{ github.repository }}
+          files: ./coverage.xml
+          report_type: coverage
 
       - name: Upload test results to Codecov
         if: ${{ !cancelled() }}
-        uses: codecov/test-results-action@v1
+        uses: codecov/codecov-action@v5
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
-          file: ./junit.xml
-
-      - name: Build documentation
-        run: |
-          curl -L https://github.com/rust-lang/mdBook/releases/download/v0.4.40/mdbook-v0.4.40-x86_64-unknown-linux-gnu.tar.gz | tar xz
-          sudo mv mdbook /usr/local/bin/
-          cd doc
-          mdbook build
+          slug: ${{ github.repository }}
+          files: ./junit.xml
+          report_type: test_results

README.md

@@ -1,5 +1,7 @@
 # README
 
+[![CI](https://github.com/chenggroup/ec-MLP/actions/workflows/ci.yml/badge.svg)](https://github.com/chenggroup/ec-MLP/actions/workflows/ci.yml) [![codecov](https://codecov.io/gh/chenggroup/ec-MLP/graph/badge.svg?token=742UjFq34v)](https://codecov.io/gh/chenggroup/ec-MLP)
+
 DeepMD-kit plugin for ElectroChemical interfaces simulations.
 
 ## Installation
@@ -9,14 +11,14 @@ DeepMD-kit plugin for ElectroChemical interfaces simulations.
 After installing deepmd-kit (python interface), the plugin for python interface can be installed by:
 
 ```bash
-git clone https://git.xmu.edu.cn/cheng-group/ec-MLP.git
-pip install ec-MLP[torch_admp]
+git clone https://github.com/chenggroup/ec-MLP.git
+pip install ec-MLP[ec-MLP]
 ```
 
 For testing, you might need to install additional dependencies via
 
 ```bash
-pip install ec-MLP[torch_admp,test]
+pip install ec-MLP[ec-MLP,test]
 cd ec-MLP
 python -m unittest discover tests
 ```
@@ -64,7 +66,7 @@ This plugin is compatible with [DeepMD-kit v3.1.1](https://github.com/deepmodeli
 
 The complete documentation for ec-MLP is available at:
 
-- **Live documentation**: [https://chiahsinchu.github.io/ec-MLP/](https://chiahsinchu.github.io/ec-MLP/)
-- **Documentation source**: See the [`doc/`](./doc/) directory
+- [**Live documentation**](https://wiki.cheng-group.net/ec-MLP/)
+- [**Documentation source**](./doc/)
 
 The documentation is automatically built and deployed to GitHub Pages using GitHub Actions. For more details on building documentation locally or contributing to the documentation, see [`doc/README.md`](./doc/README.md).

pyproject.toml

@@ -15,7 +15,7 @@ dynamic = ["version", "readme"]
 description = "ec-MLP: Machine Learning Potential for ElectroChemistry"
 license = { file = ".license-header.txt" }
 dependencies = [
-    "deepmd-kit>=3.0.0",
+    "deepmd-kit>=3.1.1",
     "torch>=2.1.0",
     "torchopt>=0.7.3",
     "numpy>=1.20.0, <2.0",

src/ec_mlp/__init__.py

@@ -1,7 +1,7 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 """ec-MLP: Machine Learning Potential for ElectroChemistry."""
 
-from . import pt, tf
+from . import tf
 from ._version import __version__
 
-__all__ = ["__version__", "tf", "pt"]
+__all__ = ["__version__", "tf"]