WIP Support installing pyGinkgo via pip

.github/workflows/build.yml

@@ -10,7 +10,7 @@ env:
   CTEST_OUTPUT_ON_FAILURE: 1
 
 jobs:
-  build:
+  build-cmake:
     runs-on: ubuntu-latest
 
     steps:
@@ -35,7 +35,7 @@ jobs:
       uses: actions/cache@v4
       with:
         path: build
-        key: ${{ github.event.pull_request.number }}
+        key: cmake_${{ github.event.pull_request.number }}
 
     - name: Configure CMake
       run: cmake --preset develop -DGINKGO_BUILD_OMP=OFF
@@ -45,3 +45,29 @@ jobs:
 
     - name: Run specific test
       run: ctest --preset develop
+  build-pip:
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.8'
+
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y libopenmpi-dev
+        pip install pytest numpy torch build
+
+    - name: Set up cache
+      uses: actions/cache@v4
+      with:
+        path: .py-build-cmake_cache
+        key: pip_${{ github.event.pull_request.number }}
+
+    - name: Pip install package
+      run: python3 -m build  --config-setting "override=cmake.build_args=[\"-j\",\"2\"]"

.github/workflows/publish.yml

@@ -0,0 +1,30 @@
+name: Upload Python Package to PyPI when a Release is Created
+
+on:
+  release:
+    types: [created]
+
+jobs:
+  pypi-publish:
+    name: Publish release to PyPI
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/pyGinkgo
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.x"
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install setuptools wheel
+      - name: Build package
+        run: |
+          python setup.py sdist bdist_wheel  # Could also be python -m build
+      - name: Publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

README.md

@@ -21,12 +21,12 @@ The tests successfully run on the following Python versions:
 ### Prerequisites
 
 - Python 3.x
-- Ginkgo
+- Ginkgo (preinstalled, otherwise it will be cloned during build)
 - Pybind11
 - Ninja # if you want to use cmake presets
 - [pybind11-stubgen](https://pypi.org/project/pybind11-stubgen/) # if you want to use [stubs generation](#stubs-generation)
 
-### Building the module
+### Building the module via Cmake
 
 1. **Clone the repository**:
    ```bash
@@ -61,6 +61,17 @@ To run a particular test, say 'pyginkgo_import_test':
 ctest -R pyginkgo_import_test
 ```
 
+### Building the module via pip
+You can invoke the build and installation process via pip, this however will require the same dependencies to be present as with the default Cmake installation.
+To install pyGinkgo from source use 
+```bash
+pip install .
+```
+or alternatively getting it from PyPi
+```bash
+pip install pyGinkgo
+```
+
 ### Stubs generation
 From [Python mypy documentation](https://mypy.readthedocs.io/en/stable/stubgen.html):
 > A stub file (see [PEP 484](https://peps.python.org/pep-0484/)) contains only type hints for the public interface of a module, with empty function bodies. Mypy can use a stub file instead of the real implementation to provide type information for the module. They are useful for third-party modules whose authors have not yet added type hints (and when no stubs are available in typeshed) and C extension modules (which mypy can’t directly process).

pyproject.toml

@@ -3,35 +3,57 @@ name = "pyGinkgo"
 version = "0.0.0"
 description = "PyGinkgo is a Python binding for the Ginkgo framework, providing access to Ginkgo's powerful linear algebra capabilities from Python."
 authors = [
-    {name = "Keshvi Tuteja ", email = "[email protected]"},
-    {name = "Gregor Olenik", email = "[email protected]"},
+    {name = "Keshvi Tuteja", email= "[email protected]"},
+    {name = "Roman Mishchuk", email= "[email protected]"},
+    {name = "Yu-Hsiang M. Tsai", email= "[email protected]"},
+    {name = "Gregor Olenik", email = "[email protected]"},
 ]
 license = {text = "MIT"}
-readme="Readme.md"
+readme="README.md"
 classifiers = [
+    "Intended Audience :: Developers",
     "Programming Language :: Python :: 3",
+    "Programming Language :: C++",
     "License :: OSI Approved :: MIT License",
     "Operating System :: OS Independent",
+    "Environment :: GPU",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Scientific/Engineering :: Artificial Intelligence",
+    "Topic :: Scientific/Engineering :: Mathematics",
 ]
-requires-python = ">=3.6"
+keywords = ["sparse-linear-algebra", "high-performance-computing", "krylov-methods", "spmv", "gpu-computing"]
+requires-python = ">=3.8"
 dependencies = [
-    "numpy",
-    "pybind11",
+    "pybind11==2.12.0"
 ]
 
+[build-system]
+requires = ["py-build-cmake~=0.5.0"]
+build-backend = "py_build_cmake.build"
+
+[tool.py-build-cmake.module]
+name = "pyGinkgo"
+
+[tool.py-build-cmake.sdist]
+include = ["CMakeLists.txt", "src", "cmake/*", "tests"]
+
+[tool.py-build-cmake.cmake]
+minimum_version="3.20"
+build_type="Release"
+build_args=["-j", "8"]
+
 [project_urls]
-Documentation= "https://obr.readthedocs.io/"
+Documentation= "https://github.com/Helmholtz-AI-Energy/pyGinkgo/blob/main/README.md"
 Changelog= "https://github.com/Helmholtz-AI-Energy/pyGinkgo/blob/main/CHANGELOG.md"
 Issues= "https://github.com/Helmholtz-AI-Energy/pyGinkgo/issues"
 
 [project.optional-dependencies]
-doc = [
-    "sphinx==6.2.1",
-    "sphinx-autoapi==3.0.0",
-    "sphinxcontrib.applehelp==1.0.7",
-    "furo",
-    "myst_parser",
-]
 test = [
     "pytest",
 ]
+
+[tool.cibuildwheel]
+build-verbosity = 1
+environment = { PY_BUILD_CMAKE_VERBOSE="1" }
+test-command = "pytest {package}/tests"
+test-extras = ["test"]