prepare 1.2.1 release#34
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- updated license identification using SPDX identfier - harmonized MDAnalysis and MDAnalysisTests minimal versions - use mdanalysis_rtd_theme for docs as a dependency
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- ensure proper version is installed for testing - wait for release to appear on PyPi - source: https://github.com/Becksteinlab/multibind
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| name: Build package | ||
| if: github.repository == 'MDAnalysis/PathSimAnalysis' | ||
| runs-on: ubuntu-latest | ||
| outputs: | ||
| version: ${{ steps.extract-version.outputs.version }} | ||
| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@v7 | ||
| with: | ||
| fetch-depth: 0 | ||
| fetch-tags: true | ||
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| - name: Set up Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: "3.11" | ||
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| - name: Install build dependencies | ||
| run: | | ||
| python -m pip install --upgrade pip | ||
| pip install "setuptools>=61.2,<81" build twine | ||
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| - name: Build package (wheel and sdist) | ||
| run: python -m build | ||
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| - name: Check package | ||
| run: twine check dist/* | ||
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| - name: Extract package version | ||
| id: extract-version | ||
| run: | | ||
| WHEEL_FILE=$(ls dist/*.whl) | ||
| VERSION=$(basename "$WHEEL_FILE" | sed -n 's/pathsimanalysis-\([^-]*\)-.*/\1/p') | ||
| if [ -z "$VERSION" ]; then | ||
| pip install "$WHEEL_FILE" --quiet | ||
| VERSION=$(python -c "import pathsimanalysis; print(pathsimanalysis.__version__)") | ||
| pip uninstall -y pathsimanalysis --quiet | ||
| fi | ||
| echo "version=$VERSION" >> "$GITHUB_OUTPUT" | ||
| echo "Extracted version: $VERSION" | ||
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| - name: Upload dist files | ||
| uses: actions/upload-artifact@v7 | ||
| with: | ||
| name: dist-files | ||
| path: dist/ | ||
| retention-days: 1 | ||
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| test-pytest: |
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| name: Run tests | ||
| if: github.repository == 'MDAnalysis/PathSimAnalysis' | ||
| runs-on: ubuntu-latest | ||
| needs: build | ||
| steps: | ||
| - name: Set up Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: "3.11" | ||
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| - name: Download dist files | ||
| uses: actions/download-artifact@v8 | ||
| with: | ||
| name: dist-files | ||
| path: dist/ | ||
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| - name: Install wheel with test extras | ||
| run: | | ||
| python -m pip install --upgrade pip | ||
| WHEEL_FILE=$(ls dist/*.whl) | ||
| pip install "${WHEEL_FILE}[test]" | ||
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| - name: Test import | ||
| run: | | ||
| python -c "import pathsimanalysis; print(f'Package {pathsimanalysis.__version__} imported successfully')" | ||
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| - name: Run tests | ||
| run: pytest -v --pyargs pathsimanalysis.tests | ||
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| deploy-testpypi: |
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| name: Test deployed package (TestPyPI) | ||
| if: | | ||
| github.repository == 'MDAnalysis/PathSimAnalysis' && | ||
| (github.event_name == 'release' && github.event.action == 'published') | ||
| name: Build, upload and test pure Python wheels to PyPi | ||
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) | ||
| runs-on: ubuntu-latest | ||
| needs: [build, deploy-testpypi] | ||
| steps: | ||
| - name: Checkout repository for actions | ||
| uses: actions/checkout@v7 | ||
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| - name: Set up Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: "3.11" | ||
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| - name: Wait for version to be available on TestPyPI | ||
| uses: ./.github/actions/wait-for-pypi-version | ||
| with: | ||
| repository: testpypi | ||
| package: pathsimanalysis | ||
| version: ${{ needs.build.outputs.version }} | ||
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| - name: Install from TestPyPI | ||
| run: | | ||
| python -m pip install --upgrade pip | ||
| pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ "pathsimanalysis[test]==${{ needs.build.outputs.version }}" | ||
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| - name: Test import | ||
| run: | | ||
| python -c "import pathsimanalysis; print(f'Package {pathsimanalysis.__version__} imported successfully from TestPyPI')" | ||
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| - name: Run tests | ||
| run: pytest -v --pyargs pathsimanalysis.tests | ||
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| test-deployed-pypi: |
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| name: Test deployed package (PyPI) | ||
| if: | | ||
| github.repository == 'MDAnalysis/PathSimAnalysis' && | ||
| (github.event_name == 'release' && github.event.action == 'published') | ||
| runs-on: ubuntu-latest | ||
| needs: [build, deploy-pypi] | ||
| steps: | ||
| - uses: actions/checkout@v7 | ||
| - name: Checkout repository for actions | ||
| uses: actions/checkout@v7 | ||
|
|
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| - name: Set up Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: "3.11" | ||
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| - name: pypi_deploy | ||
| uses: MDAnalysis/pypi-deployment@main | ||
| - name: Wait for version to be available on PyPI | ||
| uses: ./.github/actions/wait-for-pypi-version | ||
| with: | ||
| package_name: 'pathsimanalysis' | ||
| tests: false | ||
| repository: pypi | ||
| package: pathsimanalysis | ||
| version: ${{ needs.build.outputs.version }} | ||
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| - name: Install from PyPI | ||
| run: | | ||
| python -m pip install --upgrade pip | ||
| pip install "pathsimanalysis[test]==${{ needs.build.outputs.version }}" | ||
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| - name: Test import | ||
| run: | | ||
| python -c "import pathsimanalysis; print(f'Package {pathsimanalysis.__version__} imported successfully from PyPI')" | ||
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| - name: Run tests | ||
| run: pytest -v --pyargs pathsimanalysis.tests |
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Prepare a patch level release
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