test.yml

name: Tests

on:
  push:
    branches: [main]
  pull_request:
    branches: [main]

jobs:
  test:
    if: github.repository_owner == 'hackingmaterials' # don't run on forks
    runs-on: ubuntu-latest
    services:
      mongodb:
        image: mongo
        ports:
          - 27017:27017

    steps:
      - name: Checkout repo
        uses: actions/checkout@v3

      - name: Setup Python
        uses: actions/setup-python@v4
        with:
          cache: pip
          cache-dependency-path: |
            setup.py
          python-version: 3.8

      - name: Install OpenBabel
        run: |
          # underlying C++ lib needed for Python openbabel wrapper installed by `pip install .`
          sudo apt-get install libopenbabel-dev
          # https://github.com/openbabel/openbabel/issues/2408#issuecomment-1014466193
          sudo ln -s /usr/include/openbabel3 /usr/local/include/openbabel3
      
      - name: Install phono3py
        run: |
          conda install -c conda-forge phono3py

      - name: Install dependencies
        run: |
          pip install .[complete]

      - name: pytest
        run: |
          pytest --ignore=atomate/qchem/test_files --cov=atomate --cov-report html:coverage_reports atomate