python-pytest.yml

name: Python tests (pytest)

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

jobs:
  test:
    name: Test on Python ${{ matrix.python-version }}
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ["3.11", "3.10", "3.9"]
    steps:
      - name: Checkout repository
        uses: actions/checkout@v4

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

      - name: Install Open Babel
        run: |
          sudo apt-get update
          sudo apt-get install -y openbabel

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

      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          if [ -f requirements.txt ]; then
            pip install -r requirements.txt
          else
            pip install pytest numpy
          fi

      - name: Run pytest
        run: |
          pytest -q -r a