docs.yml

# This is testing the python versions *other than* the
#   one in the QUIP Docker, which is 3.7.10 at the time
#   of writing this. Coverage is disabled.

name: Build docs

# on push to main, manual trigger, and pull request. 
# See below for depdendent deploy job that only runs if event is push
on:
  push:
    branches:
      - main
  workflow_dispatch:
  pull_request:

jobs:
  build-docs:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [ "3.9" ]
      max-parallel: 5
    env:
      coverage-on-version: "3.9"
      use-mpi: True
    defaults:
      run:
        shell: bash -l {0}

    steps:
      - uses: actions/checkout@v4

      - name: Set up python ${{ matrix.python-version }} via conda
        uses: conda-incubator/setup-miniconda@v3
        with:
          auto-update-conda: true
          python-version: ${{ matrix.python-version }}

      - name: Check python version
        run: |
          which python3
          python3 --version

      - name: Install dependencies from pip
        run: python3 -m pip install wheel setuptools numpy scipy click matplotlib pyyaml spglib rdkit flake8 pytest pytest-cov requests nbsphinx ipython 

      - name: Install latest ASE from gitlab
        run: |
          python3 -m pip install git+https://gitlab.com/ase/ase.git
          echo -n "ASE VERSION "
          python3 -c "import ase; print(ase.__file__, ase.__version__)"

      - name: Install intel-oneapi-mkl for phono3py
        run: |
          # based on
          #   https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=linux&distributions=aptpackagemanager
          # download the key to system keyring
          wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
          # add signed entry to apt sources and configure the APT client to use Intel repository:
          echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
          sudo apt update
          sudo apt install intel-oneapi-mkl
          sudo apt install intel-oneapi-mkl-devel

      - name: Install phono3py from source
        run: |
            # find mklvars
            for pkg in $( apt list --installed | fgrep "installed" | fgrep "mkl" | sed "s#/.*##" ); do
                if dpkg -L $pkg | egrep -q 'vars.sh$'; then
                    mklvars=$( dpkg -L $pkg | egrep 'vars.sh$' )
                    break
                fi
            done
            if [ -z $mklvars ]; then
                echo 'Failed to find *vars.sh in any pkg named *mkl*'
                exit 1
            fi
            source $mklvars intel64

            git clone https://github.com/phonopy/phonopy
            cd phonopy
            python3 -m pip install -e .
            cd ..

            git clone https://github.com/phonopy/phono3py
            cd phono3py
            python3 -m pip install -e .
            cd ..

      - name: Install Quippy from PyPI
        run: python3 -m pip install quippy-ase

      - name: Install wfl (expyre and universalSOAP are dependencies)
        run: python3 -m pip install .

      - name: Install pandoc
        run: sudo apt-get install pandoc

      - name: Build documentation
        run: |
          python3 -m pip install sphinx sphinx-book-theme docutils==0.16 sphinx-click myst-parser
          python3 -m pip install --upgrade jinja2
          cd docs
          make html

# event type from https://stackoverflow.com/questions/61886993/in-github-actions-how-to-get-the-type-of-a-trigger-event-as-a-variable
# conditional control ("if:") from https://docs.github.com/en/actions/using-jobs/using-conditions-to-control-job-execution
# dependency from https://docs.github.com/en/actions/using-jobs/using-jobs-in-a-workflow

  deploy-docs:
    if: github.event.action == 'push'
    needs: build-docs
    runs-on: ubuntu-latest

    steps:
      - name: Deploy documentation
        uses: peaceiris/actions-gh-pages@v3
        with:
          github_token: ${{ secrets.GITHUB_TOKEN }}
          publish_dir: docs/build/html