test.yml

name: Test Python package

on:
  push:
    branches:
      - '**'
  pull_request:
    branches: [ master ]

jobs:
  test:
    name: Testing
    runs-on: "ubuntu-latest"
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      matrix:
        python-version: ['3.9', '3.10', '3.11', '3.12', '3.13']
    steps:
      - run: sudo apt-get install libopenblas-dev gcc
      - uses: actions/checkout@v2
      - uses: conda-incubator/setup-miniconda@v2
        with:
          activate-environment: rmsd-dev
          environment-file: environment.yml
          python-version: ${{ matrix.python-version }}
      - run: pip install .
      - run: which calculate_rmsd
      - run: make test python=python
      - run: make format python=python
      - run: make build python=python
      - run: make test-dist python=python
      - run: for x in dist/*; do pip uninstall -y rmsd && pip install $x; done
      - run: pip uninstall -y rmsd && pip install $(find dist -name "*.whl" | tail -n 1)[qml]
      - run: which calculate_rmsd