Full ALPB/GBSA with empirical parameters (#142) #56
Workflow file for this run
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| name: wheel | |
| on: | |
| push: | |
| pull_request: | |
| workflow_dispatch: | |
| release: | |
| types: [published] | |
| env: | |
| # https://github.com/actions/checkout/issues/1809 | |
| ACTIONS_ALLOW_USE_UNSECURE_NODE_VERSION: true | |
| jobs: | |
| source: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: assets/ci/build-env.yaml | |
| - run: | | |
| meson setup _build | |
| meson dist -C _build --no-tests --include-subprojects | |
| mv _build/meson-dist/*.tar.xz . | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: tblite-source | |
| path: ./*.tar.xz | |
| retention-days: 5 | |
| sdist: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: assets/ci/python-env.yaml | |
| create-args: >- | |
| meson-python | |
| python-build | |
| - name: Reorganize repository | |
| run: | | |
| git config user.email "" | |
| git config user.name "dummy" | |
| git subtree add --prefix python/subprojects/tblite . HEAD | |
| - run: | | |
| python -m build python/ --sdist --outdir . -n | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: tblite-python-sdist | |
| path: ./*.tar.gz | |
| retention-days: 5 | |
| wheels: | |
| needs: | |
| - sdist | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| # macos-13 | |
| - macos-latest | |
| # windows-latest | |
| python: ['38', '39', '310', '311', '312', '313'] | |
| exclude: | |
| - os: macos-latest | |
| python: '38' | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| # Set up Python to host 'cibuildwheel' | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.x' | |
| # Install 'cibuildwheel' as the driver for building wheels | |
| - name: Install cibuildwheel | |
| run: python -m pip install cibuildwheel==2.21.1 | |
| # Download the source distribution from above | |
| - name: Download sdist | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: tblite-python-sdist | |
| # Build wheels for all supported Python versions | |
| - name: Build wheels | |
| run: python -m cibuildwheel --output-dir . *.tar.gz | |
| env: | |
| CIBW_PLAT: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '' }} | |
| CIBW_CONFIG_SETTINGS: setup-args="-Dtblite:openmp=false" | |
| CIBW_ARCHS: auto64 | |
| CIBW_ARCHS_MACOS: ${{ matrix.os == 'macos-latest' && 'arm64' || 'x86_64' }} | |
| CIBW_BUILD: "*${{ matrix.python }}-*" | |
| # MM: Package installation (yum install ...) works differently on musllinux | |
| CIBW_SKIP: "*musllinux*" | |
| # Control verbosity of the 'pip wheel' output | |
| CIBW_BUILD_VERBOSITY: 1 | |
| CIBW_BEFORE_ALL_LINUX: yum install -y lapack-devel | |
| # Delete all other (=/= gcc-14) GCC versions to avoid conflicts in delocation of the wheel | |
| # MM: 'openblas' from brew requires gcc@14, using a different version for building leads to delocation errors | |
| # MM: gcc@14 needs macOS14 | |
| CIBW_BEFORE_ALL_MACOS: | | |
| brew uninstall gcc@11 | |
| brew uninstall gcc@12 | |
| brew uninstall gcc@13 | |
| brew autoremove | |
| brew install openblas | |
| # Set macOS variables to find gfortran, lapack, and avoid testing against macOS earlier than 14 (see above) | |
| CIBW_ENVIRONMENT_MACOS: > | |
| CC=gcc-14 CXX=g++-14 FC=gfortran-14 | |
| PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig | |
| LDFLAGS=-L/opt/homebrew/opt/openblas/lib | |
| CPPFLAGS=-I/opt/homebrew/opt/openblas/include | |
| MACOSX_DEPLOYMENT_TARGET=14.0 | |
| # Upload the built wheels as artifacts | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: tblite-python-${{ matrix.os }}-${{ matrix.python }} | |
| path: ./*.whl | |
| retention-days: 5 | |
| release: | |
| needs: | |
| - source | |
| - sdist | |
| - wheels | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Download artifacts | |
| uses: actions/download-artifact@v4 | |
| with: | |
| path: ${{ github.workspace }} # This will download all files | |
| - name: Create SHA256 checksums | |
| run: | | |
| set -ex | |
| for output in tblite*/tblite*; do | |
| pushd $(dirname "$output") | |
| sha256sum $(basename "$output") | tee $(basename "$output").sha256 | |
| popd | |
| done | |
| - name: Copy release artifacts | |
| run: | | |
| mkdir dist/ | |
| cp -v tblite*/tblite*.whl tblite*/tblite*.tar.gz dist/ | |
| - name: Publish to Test PyPI | |
| if: ${{ github.event_name == 'release' }} | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| password: ${{ secrets.TEST_PYPI_TOKEN }} | |
| repository-url: https://test.pypi.org/legacy/ | |
| - name: Upload assets | |
| uses: svenstaro/upload-release-action@v2 | |
| if: ${{ github.event_name == 'release' }} | |
| with: | |
| repo_token: ${{ secrets.GITHUB_TOKEN }} | |
| file: tblite*/tblite* | |
| file_glob: true | |
| tag: ${{ github.ref }} | |
| overwrite: true | |
| - name: Publish to PyPI | |
| if: ${{ github.event_name == 'release' }} | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| password: ${{ secrets.PYPI_TOKEN }} |