Linux.yaml

name: Linux

on:
  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
  # The cookiecutter uses the "--initial-branch" flag when it runs git-init
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    # Weekly tests run on main by default:
    #   Scheduled workflows run on the latest commit on the default or base branch.
    #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
    - cron: "0 0 * * 0"

jobs:
  test:
    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        include:
          - os: ubuntu-latest
            python-version: "3.11"
            openmm-version: "8.1"

          - os: ubuntu-latest
            python-version: "3.10"
            openmm-version: "8.0"

          - os: ubuntu-latest
            python-version: "3.9"
            openmm-version: "7.7"

    steps:
      - uses: actions/checkout@v3

      - name: Additional info about the build
        shell: bash
        run: |
          uname -a
          df -h
          ulimit -a

      - uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: devtools/conda-envs/test_env.yaml
          environment-name: test
          create-args: >-
            python=${{ matrix.python-version }}
            openmm=${{ matrix.openmm-version }}

      - name: Install package
        # conda setup requires this special shell
        shell: bash -l {0}
        run: |
          if ! [[ "${{ matrix.openmm-version }}" < "8.1" ]]; then
            micromamba install -y -c mdtools openmm-cpp-forces
          fi
          python -m pip install . --no-deps
          micromamba list

      - name: Run tests
        # conda setup requires this special shell
        shell: bash -l {0}
        run: |
          pytest

      - name: CodeCov
        uses: codecov/codecov-action@v1
        with:
          file: ./coverage.xml
          flags: unittests
          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}