ci_hybrid-md.yaml

name: HybridMD Python Package

on:
  push:
  workflow_dispatch:

env:
  root-directory: "${{github.workspace}}/hybrid_md_package"

jobs:
  install-and-run-pytest:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [ "3.7", "3.8", "3.9", "3.10"]
      max-parallel: 5

    steps:
      - uses: actions/checkout@v3
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}

      - name: Install Dependencies
        run: pip install pytest pytest-cov numpy ase quippy-ase click pyyaml

      - name: Install package
        working-directory: ${{env.root-directory}}
        run: pip install .

      - name: Pytest + Coverage
        working-directory: ${{env.root-directory}}
        run: |
          pytest -v --cov=hybrid_md --cov-report term --cov-report term-missing --cov-report xml

      - uses: codecov/codecov-action@v3
        with:
          name: hybrid-md unittests
          fail_ci_if_error: true
          files: coverage.xml