full-stack.yaml

name: "Full-stack tests"

on:
  push:
  workflow_dispatch:
  schedule:
    - cron: "0 1 * * *"

defaults:
  run:
    shell: bash -leo pipefail {0} {0}

jobs:
  test:
    runs-on: ${{ matrix.os }}

    strategy:
      fail-fast: false
      matrix:
        os:
          - "ubuntu-latest"
          - "macos-latest"  # this is probably macos-14
          - "macos-12"
        python-version:
          - "3.10"
          - "3.11"

    env:
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
      PYTEST_ARGS: -n logical --rootdir=. --durations=20

    steps:
    - uses: actions/checkout@v4

    # Each of these checkouts can be done on a feature branch
    # https://github.com/actions/checkout#checkout-a-different-branch

    # Only check out the repos whose tests directly run; development
    # installs of other packages are brought in via pip via micromamba
    - name: Checkout Interchange
      uses: actions/checkout@v4
      with:
        repository: openforcefield/openff-interchange
        path: openff-interchange

    - name: Checkout QCSubmit
      uses: actions/checkout@v4
      with:
        repository: openforcefield/openff-qcsubmit
        path: openff-qcsubmit

    - name: Checkout OpenFF Fragmenter
      uses: actions/checkout@v4
      with:
        repository: openforcefield/openff-fragmenter
        path: openff-fragmenter

    - name: Checkout SMIRNOFF plugins
      uses: actions/checkout@v4
      with:
        repository: openforcefield/smirnoff-plugins
        path: smirnoff-plugins
    - name: Checkout OpenFF Units
      uses: actions/checkout@v4
      with:
        repository: openforcefield/openff-units
        path: openff-units

    - name: Checkout OpenFF Models
      uses: actions/checkout@v4
      with:
        repository: openforcefield/openff-models
        path: openff-models

    - name: Set up conda environment
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: devtools/conda-envs/full-stack.yaml
        micromamba-binary-path: ~/.local/bin/micromamba
        create-args: python=${{ matrix.python-version }}

    - name: Make oe_license.txt file from GH org secret "OE_LICENSE"
      env:
        OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
      run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}

    - name: Install most recent development versions
      run: |
        micromamba remove --force \
          openff-interchange \
          -y

        python -m pip install -e \
          openff-interchange/ \
          openff-interchange/plugins/ \
          openff-qcsubmit/ \
          openff-units/ \
          openff-models/ \
          smirnoff-plugins/

    - name: Run 'everything all at once' tests
      run: |
        python -m pytest $PYTEST_ARGS \
          smirnoff-plugins/smirnoff_plugins/_tests/ \
          openff-interchange/openff/interchange/_tests/ \
          --ignore=smirnoff-plugins/smirnoff_plugins/_tests/handlers/test_nonbonded.py \
          --ignore=openff-interchange/openff/interchange/_tests/unit_tests/components/test_packmol.py \
          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_force_field_custom_handler \
          --ignore=openff-interchange/openff/interchange/_tests/test_forcefield.py::TestForceFieldPluginLoading \
          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py \
          --ignore=openff-interchange/openff/interchange/_tests/unit_tests/smirnoff/test_create.py::TestCreateWithPlugins \
          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_load_handler_plugins

    - name: Run QC-adjacent tests
      run: |
        python -m pytest $PYTEST_ARGS \
          openff-qcsubmit/openff/qcsubmit/_tests/ \
          --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py

    - name: Run NAGL tests via pyargs
      if: matrix.os == 'FOOBAR'
      run: |
        python -m pytest -nauto --pyargs "openff.nagl"