test.yml

name: tests

on:
  workflow_call:
  workflow_dispatch:
  pull_request:
    branches: [main]
  push:
    branches: [main]
  merge_group:

jobs:
  test:
    runs-on: ubuntu-latest  # TODO add macos tests too
    strategy:
      max-parallel: 10
      matrix:
        python_version: ['3.9', '3.11']

    steps:
      - uses: actions/checkout@v4
      - name: Set up Python ${{ matrix.python_version }}
        uses: actions/setup-python@v5
        with:
          python-version:  ${{ matrix.python_version }}

      - name: Cache pip
        uses: actions/cache@v4
        with:
          path: ~/.cache/pip
          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
          restore-keys: |
            ${{ runner.os }}-pip-
            ${{ runner.os }}-

      - name: Install core dependencies and package
        run: |
          python -m pip install --upgrade pip
          if [ -f packages/requirements.txt ]; then pip install -r packages/requirements.txt; fi
          if [ -f packages/requirements-optional.txt ]; then pip install -r packages/requirements-optional.txt; fi
          pip install -e packages/fairchem-core[dev]
          pip install -e packages/fairchem-data-oc[dev]
          pip install -e packages/fairchem-demo-ocpapi[dev]
          pip install -e packages/fairchem-applications-cattsunami

      - name: Install additional dependencies
        run: |
          wget https://github.com/m3g/packmol/archive/refs/tags/v20.15.0.tar.gz
          tar -xzvf v20.15.0.tar.gz
          cd packmol-20.15.0
          ./configure
          make
          echo "$(readlink -f .)" >> $GITHUB_PATH

      - name: Test core with pytest
        run: |
          pytest tests -vv --ignore=tests/demo/ocpapi/tests/integration/  --cov-report=xml --cov=fairchem -c ./packages/fairchem-core/pyproject.toml

      - if: ${{ matrix.python_version == '3.11' }}
        name: codecov-report
        uses: codecov/codecov-action@v4
        with:
          fail_ci_if_error: false # optional (default = false)
          files: ./coverage.xml
          token: ${{ secrets.CODECOV_TOKEN }} # required
          verbose: true # optional (default = false)