Build and upload to PyPI #85
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Build and upload to PyPI | |
| on: | |
| pull_request: | |
| branches: | |
| - "package-*" | |
| push: | |
| branches: | |
| - "package-*" | |
| tags: | |
| - "package-*" | |
| release: | |
| types: | |
| - published | |
| schedule: | |
| # 3 am Tuesdays and Fridays | |
| - cron: "0 3 * * 2,5" | |
| concurrency: | |
| group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| build_wheels: | |
| if: "github.repository == 'MDAnalysis/mdanalysis'" | |
| name: Build wheels | |
| runs-on: ${{ matrix.buildplat[0] }} | |
| timeout-minutes: 15 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| buildplat: | |
| - [ubuntu-22.04, manylinux_x86_64, x86_64] | |
| - [macos-12, macosx_*, x86_64] | |
| - [windows-2019, win_amd64, AMD64] | |
| - [macos-14, macosx_*, arm64] | |
| python: ["cp310", "cp311", "cp312"] | |
| defaults: | |
| run: | |
| working-directory: ./package | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build wheels | |
| uses: pypa/[email protected] | |
| with: | |
| package-dir: package | |
| env: | |
| CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }} | |
| CIBW_ARCHS: ${{ matrix.buildplat[2] }} | |
| CIBW_BUILD_VERBOSITY: 1 | |
| - name: upload artifacts | |
| if: | | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) || | |
| (github.event_name == 'release' && github.event.action == 'published') | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| path: wheelhouse/*.whl | |
| retention-days: 7 | |
| build_sdist: | |
| if: "github.repository == 'MDAnalysis/mdanalysis'" | |
| name: build package source distribution | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 10 | |
| defaults: | |
| run: | |
| working-directory: ./package | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build sdist | |
| run: pipx run build --sdist | |
| - name: upload artifacts | |
| if: | | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) || | |
| (github.event_name == 'release' && github.event.action == 'published') | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| path: package/dist/*.tar.gz | |
| retention-days: 7 | |
| build_sdist_tests: | |
| if: "github.repository == 'MDAnalysis/mdanalysis'" | |
| name: build test source distribution | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 10 | |
| defaults: | |
| run: | |
| working-directory: ./testsuite | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build sdist | |
| run: pipx run build --sdist | |
| - name: upload artifacts | |
| if: | | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) || | |
| (github.event_name == 'release' && github.event.action == 'published') | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| path: testsuite/dist/*.tar.gz | |
| retention-days: 7 | |
| upload_testpypi_mdanalysis: | |
| if: | | |
| github.repository == 'MDAnalysis/mdanalysis' && | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) | |
| name: testpypi_upload_mdanalysis | |
| environment: | |
| name: deploy | |
| url: https://test.pypi.org/p/mdanalysis | |
| permissions: | |
| id-token: write | |
| runs-on: ubuntu-latest | |
| needs: [build_wheels, build_sdist, build_sdist_tests] | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: move_test_dist | |
| run: | | |
| mkdir -p testsuite/dist | |
| mv dist/MDAnalysisTests-* testsuite/dist | |
| - name: upload_source_and_wheels | |
| uses: pypa/[email protected] | |
| with: | |
| skip_existing: true | |
| repository_url: https://test.pypi.org/legacy/ | |
| upload_testpypi_mdanalysistests: | |
| if: | | |
| github.repository == 'MDAnalysis/mdanalysis' && | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) | |
| name: testpypi_upload_mdanalysistests | |
| environment: | |
| name: deploy | |
| url: https://test.pypi.org/p/mdanalysis | |
| permissions: | |
| id-token: write | |
| runs-on: ubuntu-latest | |
| needs: [build_wheels, build_sdist, build_sdist_tests] | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: move_test_dist | |
| run: | | |
| mkdir -p testsuite/dist | |
| mv dist/MDAnalysisTests-* testsuite/dist | |
| - name: upload_tests | |
| uses: pypa/[email protected] | |
| with: | |
| packages_dir: testsuite/dist | |
| skip_existing: true | |
| repository_url: https://test.pypi.org/legacy/ | |
| upload_pypi_mdanalysis: | |
| if: | | |
| github.repository == 'MDAnalysis/mdanalysis' && | |
| github.event_name == 'release' && github.event.action == 'published' | |
| name: pypi_upload_mdanalysis | |
| environment: | |
| name: deploy | |
| url: https://pypi.org/p/mdanalysis | |
| permissions: | |
| id-token: write | |
| runs-on: ubuntu-latest | |
| needs: [build_wheels, build_sdist, build_sdist_tests] | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: move_test_dist | |
| run: | | |
| mkdir -p testsuite/dist | |
| mv dist/MDAnalysisTests-* testsuite/dist | |
| - name: upload_source_and_wheels | |
| uses: pypa/[email protected] | |
| upload_pypi_mdanalysistests: | |
| if: | | |
| github.repository == 'MDAnalysis/mdanalysis' && | |
| github.event_name == 'release' && github.event.action == 'published' | |
| name: pypi_upload_mdanalysistests | |
| environment: | |
| name: deploy | |
| url: https://pypi.org/p/mdanalysistests | |
| permissions: | |
| id-token: write | |
| runs-on: ubuntu-latest | |
| needs: [build_wheels, build_sdist, build_sdist_tests] | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: move_test_dist | |
| run: | | |
| mkdir -p testsuite/dist | |
| mv dist/MDAnalysisTests-* testsuite/dist | |
| - name: upload_tests | |
| uses: pypa/[email protected] | |
| with: | |
| packages_dir: testsuite/dist | |
| check_testpypi: | |
| if: | | |
| github.repository == 'MDAnalysis/mdanalysis' && | |
| (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/package')) | |
| name: testpypi check | |
| runs-on: ${{ matrix.os }} | |
| timeout-minutes: 60 | |
| needs: [upload_testpypi_mdanalysis, upload_testpypi_mdanalysistests] | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| type: ["FULL", "MIN"] | |
| exclude: | |
| # Multiple deps don't like windows | |
| - os: windows-latest | |
| type: "FULL" | |
| env: | |
| MPLBACKEND: agg | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: setup_micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-name: mda | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| packaging | |
| pip | |
| # jaime's shim to avoid pulling down the cudatoolkit | |
| # bioconda for clustalw things | |
| condarc: | | |
| channels: | |
| - jaimergp/label/unsupported-cudatoolkit-shim | |
| - conda-forge | |
| - bioconda | |
| - name: install_full_deps | |
| uses: ./.github/actions/setup-deps | |
| if: "matrix.type == 'FULL'" | |
| with: | |
| micromamba: true | |
| full-deps: true | |
| - name: pip_install_mda | |
| run: | | |
| awk '/__version__ =/ {print $3; exit}' package/MDAnalysis/version.py | tr -d \" > version.dat | |
| ver=$(python maintainer/norm_version.py --file version.dat) | |
| pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysis==$ver | |
| pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple MDAnalysisTests==$ver | |
| - name: install_min_deps | |
| if: "matrix.type == 'MIN'" | |
| run: | | |
| pip install pytest-xdist pytest-timeout | |
| - name: run_tests | |
| run: | | |
| pytest --timeout=200 -n auto --pyargs MDAnalysisTests |