improve packaging #1
Workflow file for this run
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| name: PyPi Package Deployment | |
| on: | |
| push: | |
| tags: | |
| - "*" | |
| release: | |
| types: | |
| - published | |
| concurrency: | |
| group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}" | |
| cancel-in-progress: false | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| build: | |
| name: Build package | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v6 | |
| - name: Set up Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.14" | |
| - name: Install build dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install build twine | |
| - name: Build package (binary wheel and source distribution package) | |
| run: | | |
| python -m build | |
| - name: Check package | |
| run: | | |
| twine check dist/* | |
| - name: Upload dist files | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: dist-files | |
| path: dist/ | |
| retention-days: 1 | |
| test-pytest: | |
| name: Run tests | |
| runs-on: ubuntu-latest | |
| needs: build | |
| steps: | |
| - name: Set up Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.14" | |
| - name: Download dist files | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: dist-files | |
| path: dist/ | |
| - name: Install package with test dependencies and tests | |
| run: | | |
| python -m pip install --upgrade pip | |
| WHEEL_FILE=$(ls dist/*.whl) | |
| pip install "$WHEEL_FILE"[test] | |
| - name: Test import | |
| run: | | |
| python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully')" | |
| - name: Run basic tests | |
| run: | | |
| pytest --verbose -m "not online" --pyargs MDAnalysisData | |
| deploy-testpypi: | |
| name: Deploy to TestPyPI | |
| runs-on: ubuntu-latest | |
| needs: [build, test-pytest] | |
| if: | | |
| github.repository == 'MDAnalysis/MDAnalysisData' && | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) | |
| environment: | |
| name: testpypi | |
| url: https://test.pypi.org/p/MDAnalysisData | |
| permissions: | |
| id-token: write # IMPORTANT: mandatory for trusted publishing | |
| steps: | |
| - name: Download dist files | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: dist-files | |
| path: dist/ | |
| - name: Publish to TestPyPI | |
| uses: pypa/gh-action-pypi-publish@v1.13.0 | |
| with: | |
| repository-url: https://test.pypi.org/legacy/ | |
| deploy-pypi: | |
| name: Deploy to PyPI | |
| runs-on: ubuntu-latest | |
| needs: [build, test-pytest] | |
| if: | | |
| github.repository == 'MDAnalysis/MDAnalysisData' && | |
| (github.event_name == 'release' && github.event.action == 'published') | |
| environment: | |
| name: pypi | |
| url: https://pypi.org/p/MDAnalysisData | |
| permissions: | |
| id-token: write # IMPORTANT: mandatory for trusted publishing | |
| steps: | |
| - name: Download dist files | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: dist-files | |
| path: dist/ | |
| - name: Publish to PyPI | |
| uses: pypa/gh-action-pypi-publish@v1.13.0 | |
| test-deployed-testpypi: | |
| name: Test deployed package (TestPyPI) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| needs: deploy-testpypi | |
| if: | | |
| github.repository == 'MDAnalysis/MDAnalysisData' && | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) | |
| steps: | |
| - name: Set up Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.14" | |
| - name: Install from TestPyPI | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ MDAnalysisData[test] | |
| - name: Test import | |
| run: | | |
| python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully from TestPyPi')" | |
| - name: Run basic tests | |
| run: | | |
| pytest --verbose -m "not online" --pyargs MDAnalysisData | |
| test-deployed-pypi: | |
| name: Test deployed package (PyPI) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| needs: deploy-pypi | |
| if: | | |
| github.repository == 'MDAnalysis/MDAnalysisData' && | |
| (github.event_name == 'release' && github.event.action == 'published') | |
| steps: | |
| - name: Set up Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| python-version: "3.14" | |
| - name: Install from PyPI | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install MDAnalysisData[test] | |
| - name: Test import | |
| run: | | |
| python -c "import MDAnalysisData; print(f'Package {MDAnalysisData.__version__} imported successfully from PyPi')" | |
| - name: Run basic tests | |
| run: | | |
| pytest --verbose -m "not online" --pyargs MDAnalysisData |