test.yml

name: Python package

on:
  - push
  - pull_request

jobs:
  build:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ["3.7", "3.8", "3.12"]

    steps:
    - uses: actions/checkout@v4
    # set up conda
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - uses: astral-sh/setup-uv@v3
      with:
        enable-cache: true
        cache-dependency-glob: |
          **/requirements*.txt
          **/pyproject.toml
        cache-suffix: "py${{ matrix.python-version }}"
    - name: Install dependencies
      run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin rdkit openbabel-wheel
    - name: Test
      run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report
    - name: Run codecov
      uses: codecov/codecov-action@v5
      env:
        CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
  pass:
    needs: [build]
    runs-on: ubuntu-latest
    if: always()
    steps:
    - name: Decide whether the needed jobs succeeded or failed
      uses: re-actors/alls-green@release/v1
      with:
        jobs: ${{ toJSON(needs) }}