default md5.h to define function prototypes #315
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| name: Build Wheels | |
| on: | |
| push: | |
| branches: [ public, mesonify ] | |
| tags: | |
| - v* | |
| pull_request: | |
| branches: [ public, mesonify ] | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| jobs: | |
| build_wheels: | |
| name: Build wheels (${{ matrix.name }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| # Linux with manylinux2014 for Python 3.9-3.10 (broader compatibility) | |
| - name: linux-manylinux2014 | |
| os: ubuntu-latest | |
| manylinux_image: manylinux2014 | |
| cibw_build: "cp39-manylinux* cp310-manylinux*" | |
| before_all: "yum install -y openblas-devel lapack-devel netcdf-devel hdf5-devel" | |
| # Linux with manylinux_2_28 for Python 3.11+ (scipy compatibility) | |
| - name: linux-manylinux_2_28 | |
| os: ubuntu-latest | |
| manylinux_image: manylinux_2_28 | |
| cibw_build: "cp311-manylinux* cp312-manylinux* cp313-manylinux*" | |
| before_all: "dnf install -y epel-release && dnf install -y openblas-devel lapack-devel" | |
| # macOS ARM64 | |
| - name: macos-arm64 | |
| os: macos-14 | |
| # macOS x86_64 | |
| - name: macos-x86_64 | |
| os: macos-15-intel | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| with: | |
| submodules: 'recursive' | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.x' | |
| - name: Install cibuildwheel | |
| run: python -m pip install cibuildwheel==2.21.1 | |
| - name: Set version from git tag | |
| if: startsWith(github.ref, 'refs/tags/v') | |
| run: | | |
| VERSION="${GITHUB_REF#refs/tags/v}" | |
| echo "Setting version to $VERSION from tag" | |
| echo "$VERSION" > quippy/VERSION | |
| # Update meson.build version (meson-python reads from project() call) | |
| # Only update the project version line, not meson_version | |
| sed -i.bak "s/^ version: '[^']*'/ version: '$VERSION'/" quippy/meson.build | |
| rm -f quippy/meson.build.bak | |
| echo "Updated quippy/meson.build:" | |
| head -5 quippy/meson.build | |
| - name: Determine architecture and deployment target | |
| id: arch | |
| run: | | |
| if [ "$RUNNER_OS" == "Linux" ]; then | |
| echo "arch=x86_64" >> $GITHUB_OUTPUT | |
| elif [ "$RUNNER_OS" == "macOS" ]; then | |
| # macos-15-intel is x86_64, macos-14 is arm64 | |
| if [[ "${{ matrix.os }}" == "macos-14" ]]; then | |
| echo "arch=arm64" >> $GITHUB_OUTPUT | |
| echo "macos_target=14.0" >> $GITHUB_OUTPUT | |
| else | |
| echo "arch=x86_64" >> $GITHUB_OUTPUT | |
| echo "macos_target=15.0" >> $GITHUB_OUTPUT | |
| fi | |
| fi | |
| - name: Install build dependencies | |
| run: | | |
| if [ "$RUNNER_OS" == "Linux" ]; then | |
| sudo apt-get update | |
| sudo apt-get install -y gfortran ninja-build pkg-config libopenblas-dev liblapack-dev libnetcdf-dev libhdf5-dev | |
| elif [ "$RUNNER_OS" == "macOS" ]; then | |
| brew install gcc meson ninja openblas netcdf hdf5 | |
| # Link gfortran | |
| for gfortran_bin in /opt/homebrew/bin/gfortran-* /usr/local/bin/gfortran-*; do | |
| if [ -f "$gfortran_bin" ]; then | |
| sudo ln -sf "$gfortran_bin" /usr/local/bin/gfortran && break | |
| fi | |
| done | |
| fi | |
| pip install meson | |
| - name: Build wheels | |
| run: python -m cibuildwheel --output-dir wheelhouse quippy | |
| env: | |
| # For Linux matrix entries, build only specific Python versions | |
| # For macOS, build all supported versions (3.9+) | |
| CIBW_BUILD: ${{ matrix.cibw_build || 'cp39-* cp310-* cp311-* cp312-* cp313-*' }} | |
| # Skip PyPy and musllinux | |
| CIBW_SKIP: "pp* *musllinux*" | |
| CIBW_BUILD_VERBOSITY: 1 | |
| # Use matrix-specified manylinux image (manylinux2014 or manylinux_2_28) | |
| CIBW_MANYLINUX_X86_64_IMAGE: ${{ matrix.manylinux_image || 'manylinux2014' }} | |
| # Install system dependencies in build containers | |
| # manylinux2014 uses yum, manylinux_2_28 uses dnf | |
| CIBW_BEFORE_ALL_LINUX: ${{ matrix.before_all || 'yum install -y openblas-devel lapack-devel netcdf-devel hdf5-devel' }} | |
| CIBW_BEFORE_ALL_MACOS: > | |
| brew install openblas netcdf hdf5 || true | |
| # Build QUIP libraries inside each wheel's isolated environment | |
| # Install meson/ninja in the current Python environment, then build QUIP | |
| CIBW_BEFORE_BUILD_LINUX: > | |
| pip install meson ninja && | |
| cd {package} && cd .. && | |
| meson setup builddir && | |
| meson compile -C builddir | |
| CIBW_BEFORE_BUILD_MACOS: > | |
| pip install meson ninja && | |
| cd {package} && cd .. && | |
| PKG_CONFIG_PATH="/opt/homebrew/opt/openblas/lib/pkgconfig:/usr/local/opt/openblas/lib/pkgconfig" meson setup builddir && | |
| meson compile -C builddir | |
| # Set environment variables for builds | |
| # Linux: Set PKG_CONFIG_PATH and LD_LIBRARY_PATH for auditwheel to find QUIP libraries | |
| CIBW_ENVIRONMENT_LINUX: > | |
| PKG_CONFIG_PATH="/usr/lib64/pkgconfig:/usr/local/lib64/pkgconfig" | |
| LD_LIBRARY_PATH="/project/builddir/src/libAtoms:/project/builddir/src/fox:/project/builddir/src/GAP:/project/builddir/src/Potentials:/project/builddir/src/Utils:/project/builddir/src/Programs:$LD_LIBRARY_PATH" | |
| # macOS: Pass through GITHUB_WORKSPACE and set library paths | |
| # Set MACOSX_DEPLOYMENT_TARGET to match the runner's Homebrew libraries | |
| CIBW_ENVIRONMENT_PASS_MACOS: "GITHUB_WORKSPACE" | |
| CIBW_ENVIRONMENT_MACOS: > | |
| PATH="/opt/homebrew/bin:/usr/local/bin:$PATH" | |
| PKG_CONFIG_PATH="/opt/homebrew/opt/openblas/lib/pkgconfig:/usr/local/opt/openblas/lib/pkgconfig" | |
| MACOSX_DEPLOYMENT_TARGET="${{ steps.arch.outputs.macos_target }}" | |
| QUIP_LIB_PATH="${GITHUB_WORKSPACE}/builddir/src/libAtoms:${GITHUB_WORKSPACE}/builddir/src/fox:${GITHUB_WORKSPACE}/builddir/src/GAP:${GITHUB_WORKSPACE}/builddir/src/Potentials:${GITHUB_WORKSPACE}/builddir/src/Utils:${GITHUB_WORKSPACE}/builddir/src/Programs" | |
| # macOS: Custom repair command to bundle QUIP libraries into wheel | |
| # Find GCC lib path via brew, set DYLD_LIBRARY_PATH for delocate to find all libs | |
| CIBW_REPAIR_WHEEL_COMMAND_MACOS: > | |
| GCC_LIB="$(brew --prefix gcc)/lib/gcc/current" && | |
| DYLD_LIBRARY_PATH="${GCC_LIB}:${QUIP_LIB_PATH}" | |
| delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} | |
| # Build with meson-python (already configured in pyproject.toml) | |
| CIBW_BUILD_FRONTEND: "build" | |
| # Architecture setting | |
| CIBW_ARCHS: ${{ steps.arch.outputs.arch }} | |
| # Test that the wheel works correctly | |
| # Note: Don't run executables as they may hang on Linux waiting for input | |
| CIBW_TEST_COMMAND: > | |
| python -c "import quippy" && | |
| python -c "import os, quippy; assert os.path.exists(os.path.join(quippy.__path__[0], 'quip')), 'quip executable missing'" && | |
| python -c "import os, quippy; assert os.path.exists(os.path.join(quippy.__path__[0], 'gap_fit')), 'gap_fit executable missing'" && | |
| python -c "import os, quippy; assert os.path.exists(os.path.join(quippy.__path__[0], 'md')), 'md executable missing'" | |
| - name: Verify wheel contents | |
| run: | | |
| echo "=== Checking wheel contents for executables ===" | |
| for whl in wheelhouse/*.whl; do | |
| echo "" | |
| echo "=== Contents of $whl ===" | |
| unzip -l "$whl" | grep -E "(quip|gap_fit|md)$" || echo "WARNING: No executables found in $whl" | |
| done | |
| - name: Debug - list environment | |
| if: failure() | |
| run: | | |
| echo "=== Environment ===" | |
| env | sort | |
| echo "=== Python info ===" | |
| python --version | |
| pip list | |
| # Uncomment to get SSH access for testing | |
| # - name: Setup tmate session | |
| # if: failure() | |
| # uses: mxschmitt/action-tmate@v3 | |
| # timeout-minutes: 15 | |
| - name: Upload wheels as artifacts | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: wheels-${{ matrix.name }} | |
| path: ./wheelhouse/*.whl | |
| # Combine all wheels and create release | |
| release: | |
| name: Create release | |
| needs: build_wheels | |
| runs-on: ubuntu-latest | |
| if: startsWith(github.ref, 'refs/tags/') | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| - name: Download all wheel artifacts | |
| uses: actions/download-artifact@v4 | |
| with: | |
| pattern: wheels-* | |
| merge-multiple: true | |
| path: wheelhouse | |
| - name: Build source tarball | |
| run: | | |
| pip install git-archive-all | |
| version=$(echo ${{ github.ref }} | sed -e 's|refs/tags/||') | |
| git-archive-all QUIP-$version.tar.gz | |
| - name: Release wheels and source tarball | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: | | |
| wheelhouse/*.whl | |
| QUIP-*.tar.gz | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| - name: Check if production release tag | |
| id: check-tag | |
| run: | | |
| if [[ ${{ github.ref }} =~ ^refs/tags/v[0-9]+\.[0-9]+\.[0-9]+$ ]]; then | |
| echo "match=true" >> $GITHUB_OUTPUT | |
| fi | |
| - name: Deploy to PyPI | |
| if: steps.check-tag.outputs.match == 'true' | |
| run: | | |
| pip install twine | |
| twine upload wheelhouse/*.whl | |
| env: | |
| TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }} | |
| TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }} |