canary.yaml

name: Canary tests

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

jobs:
  test:
    name: Canary tests on ${{ matrix.cfg.os }}, Python ${{ matrix.python-version }}
    runs-on: ${{ matrix.cfg.os }}
    strategy:
      fail-fast: false
      matrix:
        python-version:
          - "3.10"
          - "3.11"
          - "3.12"
        cfg:
          - os: ubuntu-latest
          - os: macOS-latest

    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0

      - name: Find if any OFFXML files were added
        shell: bash -l {0}
        run: |
          if [[ $(git diff origin/main HEAD --name-only | grep "\.offxml") ]]; then
            echo "new_off_xml=true" >> $GITHUB_ENV
          fi
          echo $GITHUB_ENV

      - name: Install conda environment
        if: ${{ env.new_off_xml == 'true' }}
        uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: devtools/conda-envs/canary_env.yaml
          create-args: >-
            python=${{ matrix.python-version }}

      - name: Additional info about the build
        if: ${{ env.new_off_xml == 'true' }}
        shell: bash
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Install package
        if: ${{ env.new_off_xml == 'true' }}
        shell: bash -l {0}
        run: |
          conda remove --force openforcefields
          python -m pip install -e .

      - name: Run HMR canary tests
        if: ${{ env.new_off_xml == 'true' }}
        shell: bash -l {0}
        run: |
          git diff origin/main --name-only | grep "\.offxml" | python canary/scripts/test_hmr.py