Build.yml

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