ci: update build ci to incorporate multiple os and multiple python ve…

…rsions (#55)

* update ci to build sdist and to build wheels on multiple platforms

* update python version

* fix CIBU_BUILD error

* update python version

* skip building wheels for testing

* skip building wheels for testing

* skip building wheels for testing

* update workflow

* disable ubuntu for quick test

* exclude checkpoints

* now build on both ubuntu and macosx

.github/workflows/python-publish.yaml

@@ -11,65 +11,100 @@ name: Upload Python Package
 on:
   release:
     types: [published]
+  workflow_dispatch:
+      inputs:
+        target-repo:
+          description: 'Target repository (pypi or testpypi)'
+          required: true
+          default: 'testpypi'
 
 permissions:
   contents: read
 
 jobs:
-  release-build:
+  build_sdist:
     runs-on: ubuntu-latest
-
     steps:
-      - uses: actions/checkout@v4
-        with:
-          fetch-depth: 0
+      - name: Check out repo
+        uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v5
+      - name: Install Python
+        uses: actions/setup-python@v5
         with:
           python-version: "3.x"
 
-      - name: Build release distributions
+      - name: Build source distribution
         run: |
-          # NOTE: put your own distribution build steps here.
-          python -m pip install build cibuildwheel
-          cibuildwheel --output-dir dist/
+          pip install build
+          python -m build --sdist
 
-      - name: Upload distributions
+      - uses: actions/upload-artifact@v4
+        with:
+          name: dist-sdist
+          path: dist/*.tar.gz
+
+  build_wheels:
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-14]
+        python-version: ['39', '310', '311', '312']
+    runs-on: ${{ matrix.os }}
+
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.16.5
+        env:
+          CIBW_BUILD: cp${{ matrix.python-version }}-*
+
+      - name: Upload artifacts
         uses: actions/upload-artifact@v4
         with:
-          name: release-dists
-          path: dist/
+          name: dist-${{ matrix.os }}-${{ matrix.python-version }}
+          path: ./wheelhouse/*.whl
 
   pypi-publish:
     runs-on: ubuntu-latest
     needs:
-      - release-build
+      - build_sdist
+      - build_wheels
     permissions:
       # IMPORTANT: this permission is mandatory for trusted publishing
       id-token: write
 
     # Dedicated environments with protections for publishing are strongly recommended.
     # For more information, see: https://docs.github.com/en/actions/deployment/targeting-different-environments/using-environments-for-deployment#deployment-protection-rules
     environment:
-      name: pypi
+      name: ${{ github.event.inputs.target-repo == 'pypi' && 'pypi' || 'testpypi' }}
       # OPTIONAL: uncomment and update to include your PyPI project URL in the deployment status:
       # url: https://pypi.org/p/YOURPROJECT
       #
       # ALTERNATIVE: if your GitHub Release name is the PyPI project version string
       # ALTERNATIVE: exactly, uncomment the following line instead:
       # url: https://pypi.org/project/YOURPROJECT/${{ github.event.release.name }}
-      url: https://pypi.org/project/mattersim/${{ github.event.release.name }}
+      url: ${{ github.event.inputs.target-repo == 'pypi' && 'https://pypi.org/project/mattersim/' || 'https://test.pypi.org/project/mattersim/' }}${{ github.event.release.name }}
 
     steps:
+      - name: Set up Python
+        uses: actions/setup-python@v2
+        with:
+          python-version: '3.12'
+
       - name: Retrieve release distributions
         uses: actions/download-artifact@v4
         with:
-          name: release-dists
-          path: dist/
+          pattern: dist-*
+          merge-multiple: true
+          path: dist
 
       - name: Publish release distributions to PyPI
         uses: pypa/gh-action-pypi-publish@release/v1
         with:
+          verbose: true
+          skip-existing: true
           packages-dir: dist/
-          password: ${{ secrets.PYPI_TOKEN }}
-          repository-url: https://upload.pypi.org/legacy/
+          password: ${{ github.event.inputs.target-repo == 'pypi' && secrets.PYPI_TOKEN || secrets.TEST_PYPI_TOKEN }}
+          repository-url: ${{ github.event.inputs.target-repo == 'pypi' && 'https://upload.pypi.org/legacy/' || 'https://test.pypi.org/legacy/' }}

MANIFEST.in

@@ -18,5 +18,5 @@ include src
 
 # Exclude directories
 exclude docs
-exclude pretrained_models
+exclude pretrained_models/*.pth
 exclude tests