Fix missing CLI executables in quippy-ase wheel (#703) #674
Workflow file for this run
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| name: Build | |
| # Controls when the action will run. | |
| on: | |
| # Triggers the workflow on push or pull request events but only for the public branch | |
| push: | |
| branches: [ public, mesonify ] | |
| pull_request: | |
| branches: [ public, mesonify ] | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| # Build and test QUIP with meson | |
| build: | |
| name: Build QUIP (${{ matrix.os }}, Python ${{ matrix.python-version }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-14] # macos-14 is native ARM64 | |
| python-version: ['3.9', '3.10', '3.11', '3.12'] | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| with: | |
| submodules: 'recursive' | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install system dependencies (Linux) | |
| if: runner.os == 'Linux' | |
| run: | | |
| sudo apt-get update -y | |
| sudo apt-get install -y gfortran meson ninja-build \ | |
| libopenblas-dev liblapack-dev \ | |
| libnetcdf-dev libhdf5-serial-dev | |
| - name: Install system dependencies (macOS) | |
| if: runner.os == 'macOS' | |
| run: | | |
| brew install gcc meson ninja openblas | |
| # Create gfortran symlink since homebrew installs versioned binaries | |
| for gfortran_bin in /opt/homebrew/bin/gfortran-* /usr/local/bin/gfortran-*; do | |
| if [ -f "$gfortran_bin" ]; then | |
| sudo ln -sf "$gfortran_bin" /usr/local/bin/gfortran | |
| break | |
| fi | |
| done | |
| gfortran --version | |
| - name: Install Python dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install numpy ase meson-python build | |
| pip install 'f90wrap>=0.3.0' | |
| env: | |
| FC: gfortran | |
| CC: gcc | |
| - name: Build QUIP libraries | |
| run: | | |
| meson setup builddir | |
| meson compile -C builddir | |
| env: | |
| PKG_CONFIG_PATH: ${{ runner.os == 'macOS' && '/opt/homebrew/opt/openblas/lib/pkgconfig:/usr/local/opt/openblas/lib/pkgconfig' || '' }} | |
| - name: Build and install quippy | |
| run: | | |
| cd quippy | |
| pip install . | |
| env: | |
| PKG_CONFIG_PATH: ${{ runner.os == 'macOS' && '/opt/homebrew/opt/openblas/lib/pkgconfig:/usr/local/opt/openblas/lib/pkgconfig' || '' }} | |
| - name: Run quippy tests | |
| run: | | |
| cd tests | |
| python run_all.py | |
| # Uncomment to get SSH access for testing | |
| # - name: Setup tmate session | |
| # if: failure() | |
| # uses: mxschmitt/action-tmate@v3 | |
| # timeout-minutes: 15 | |
| # Builds the QUIP docs webpage image. This only happens ON the public | |
| # branch, after tests pass and pull requests are completed | |
| # TEMPORARILY DISABLED - needs investigation | |
| docs: | |
| runs-on: ubuntu-latest | |
| needs: build | |
| if: false # github.ref == 'refs/heads/public' | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| with: | |
| submodules: 'recursive' | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: Install system dependencies | |
| run: | | |
| sudo apt-get update -y | |
| sudo apt-get install -y gfortran meson ninja-build \ | |
| libopenblas-dev pandoc | |
| - name: Install Python dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install sphinx sphinx-rtd-theme nbsphinx numpydoc \ | |
| pygments nbconvert ipython numpy ase meson-python | |
| - name: Build QUIP and quippy | |
| run: | | |
| meson setup builddir | |
| meson compile -C builddir | |
| cd quippy | |
| pip install --no-build-isolation . | |
| - name: Build documentation | |
| run: | | |
| cd doc | |
| python -m sphinx . _build/html | |
| - name: Deploy documentation | |
| uses: peaceiris/actions-gh-pages@v4 | |
| with: | |
| github_token: ${{ secrets.GITHUB_TOKEN }} | |
| publish_dir: doc/_build/html | |
| # Builds the QUIP docker image. This takes about 1h 20min | |
| # this only happens ON the public branch, after pull requests | |
| # are completed | |
| # TEMPORARILY DISABLED - needs investigation | |
| docker: | |
| runs-on: ubuntu-latest | |
| needs: build # depends on the previous matrix jobs to succeed | |
| if: false # github.ref == 'refs/heads/public' | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| with: | |
| submodules: 'recursive' | |
| - name: Log in to Docker Hub | |
| uses: docker/login-action@v3 | |
| with: | |
| username: ${{ secrets.DOCKER_USERNAME }} | |
| password: ${{ secrets.DOCKER_PASSWORD }} | |
| - name: Build and push QUIP Docker image | |
| run: | | |
| docker build --tag libatomsquip/quip:public docker | |
| docker push libatomsquip/quip:public |