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 ]
  pull_request:
    branches: [ public ]

  # 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:
  # This workflow contains a single job called "build"
  build:
    # The type of runner that the job will run on
    runs-on: ubuntu-latest

    strategy:
      matrix:
        arch: [ linux_x86_64_gfortran, linux_x86_64_gfortran_openmp ]
        gcc_version: [ 9 ]
        have_gap: [ 0, 1 ]
        have_scalapack: [ 0 ]
        include:
          - arch: linux_x86_64_gfortran_openmp
            gcc_version: 10
            have_gap: 1
            have_scalapack: 0
          - arch: linux_x86_64_gfortran_openmpi+openmp
            gcc_version: 9
            have_gap: 1
            have_scalapack: 1

    # Steps represent a sequence of tasks that will be executed as part of the job
    steps:
      # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it
      - uses: actions/checkout@v3
        with:
          submodules: 'recursive'

      - name: Install dependencies
        env:
          QUIP_ARCH: ${{ matrix.arch }}
          HAVE_GAP: ${{ matrix.have_gap }}
          HAVE_SCALAPACK: ${{ matrix.have_scalapack }}
          gcc_version: ${{ matrix.gcc_version }}
        run: |
          sudo apt-get update -y
          sudo apt-get install -y  gfortran libblas-dev liblapack-dev \
            openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev \
            python3-numpy

          if [[ "$HAVE_SCALAPACK" == 1 ]]; then
            sudo apt-get install -y libscalapack-openmpi-dev
          fi

          if [[ "$gcc_version" == 10 ]]; then
              # compilers explicitly pointing to gcc-10

              export F77=gfortran-10
              export F90=gfortran-10
              export F95=gfortran-10
              export CC=gcc-10
              export CPLUSPLUS=g++-10
          fi

      # substitute for make config
      - name: Include Config
        env:
          QUIP_ARCH: ${{ matrix.arch }}
          HAVE_SCALAPACK: ${{ matrix.have_scalapack }}
        run: |
          mkdir -p build/${QUIP_ARCH}

          if [[ "$HAVE_SCALAPACK" == 1 ]]; then
              cp -v .github/workflows/Makefile.openmpi+openmp.inc build/${QUIP_ARCH}/Makefile.inc
          elif [[ "$gcc_version" == 10 ]]; then
              cp -v .github/workflows/Makefile.gcc10.inc build/${QUIP_ARCH}/Makefile.inc
          else
              # gcc-9 is the default one in github actions containers (last checked: 2021 Aug)
              cp -v .github/workflows/Makefile.inc build/${QUIP_ARCH}/Makefile.inc
          fi

      - name: Build QUIP
        env:
          QUIP_ARCH: ${{ matrix.arch }}
          HAVE_GAP: ${{ matrix.have_gap }}
          HAVE_SCALAPACK: ${{ matrix.have_scalapack }}
        run: |
          make
          make libquip
          make quippy
          make install-quippy
          
      # Uncomment to get SSH access for testing
#       - name: Setup tmate session
#         if: failure()
#         uses: mxschmitt/action-tmate@v3            

      - name: Test QUIP
        env:
          QUIP_ARCH: ${{ matrix.arch }}
          HAVE_GAP: ${{ matrix.have_gap }}
          HAVE_SCALAPACK: ${{ matrix.have_scalapack }}
        run: |
          export QUIP_ROOT=$PWD
          ulimit -n 256
          make test

  # Builds the QUIP docs webpage image. This only happens ON the public 
  # branch, after tests pass and pull requests are completed
  docs:
    runs-on: ubuntu-latest
    needs: build
    if: github.ref == 'refs/heads/public'

    steps:
      - uses: actions/checkout@v3

      - name: Build documentation
        run: |
          sudo apt-get install -y libgsl0-dev libxpm-dev pandoc
          pip install sphinx sphinx-rtd-theme nbsphinx numpydoc pygments==2.5.2 nbconvert[execute] ipython

          # FIXME: currently we use the released version of quippy package to build docs, 
          # would be better to cache wheel from step above
          pip install quippy-ase

          cd doc
          python -m sphinx . _build/html

      - name: Deploy documentation
        uses: peaceiris/actions-gh-pages@v3
        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
  docker:
    runs-on: ubuntu-latest
    needs: build # depends on the previous matrix jobs to succeed
    if: github.ref == 'refs/heads/public'

    steps:
      - uses: actions/checkout@v3

      - name: Log in to Docker Hub
        uses: docker/login-action@v2
        with:
          username: ${{ secrets.DOCKER_USERNAME }}
          password: ${{ secrets.DOCKER_PASSWORD }}

      # with dev tag for now
      - name: Build quip
        run: |
          docker build --tag libatomsquip/quip:public docker
          docker push libatomsquip/quip:public