test_amber.yaml

name: Amber conversion validation

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"

defaults:
  run:
    shell: bash -l {0}

concurrency:
  group: "${{ github.workflow }}-${{ github.ref }}"
  cancel-in-progress: true

jobs:
  test:
    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.12"]
        openmm-version: ["8.3.1"]

    steps:
    - uses: actions/checkout@v4

    - name: Setup Conda Environment
      uses: mamba-org/setup-micromamba@v2
      with:
        environment-file: devtools/conda-envs/test_env.yaml
        create-args: >-
          python=${{ matrix.python-version }}
          openmm=${{ matrix.openmm-version }}

    - name: Log into GitHub container registry
      uses: docker/login-action@v3
      with:
        registry: ghcr.io
        username: ${{ github.actor }}
        password: ${{ secrets.GITHUB_TOKEN }}

    # NOTE: Currently, testing the conversion itself is not done as the
    # conversion requires multiple modifications to the internals of a
    # particular version of ParmEd.  But the output FFXML files do get tested:
    - name: Test Amber conversion
      run: |
        ./test_amber.py cases/* --sander --openmm-amber --openmm-ffxml
      working-directory: ./amber/test/