examples.yaml

name: examples

on:
  push:
    branches:
      - main
      - v0.3.0-staging
  pull_request:
    branches:
      - main
      - v0.3.0-staging
  schedule:
    - cron: "0 0 * * *"
  workflow_dispatch:

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

jobs:
  test:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os:
          - ubuntu-latest
          - macos-latest
        python-version:
          - "3.10"

    env:
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
      INTERCHANGE_EXPERIMENTAL: "1"

    steps:
    - uses: actions/checkout@v4

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

    - name: Install package
      run: |
        # These packages are brought in by conda (via the toolkit) and must be removed manually
        # since pip doesn't know about the -base split and does not uninstall the -base package
        micromamba remove --force openff-interchange openff-interchange-base
        python -m pip install .

    - name: Environment Information
      run: |
        conda info
        conda list

    - name: License OpenEye
      run: |
        echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}
        python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"
      env:
        SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}

    - name: Run docexamples
      run: |
        # TODO: Add back /interchange.py when `TypedMolecule` is implemented
        pytest --doctest-modules openff/interchange/ --ignore=openff/interchange/_tests --ignore=openff/interchange/components/interchange.py

    - name: Run example notebooks
      if: always()
      run: |
        python -m pytest --nbval-lax --dist loadscope -n logical \
          examples/ \
          --ignore=examples/deprecated/ \
          --ignore=examples/lammps/ \
          --ignore=examples/protein_ligand/ \
          --ignore=examples/conformer_energies/conformer_energies.ipynb