ci.yaml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    # At 07:00 UTC on Monday and Thursday.
    - cron: "0 7 * * *"
  workflow_dispatch:

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

jobs:
  test:
    name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 🟠=${{ matrix.ambertools }}, 👁️=${{ matrix.openeye }}, 🐉=${{ matrix.mamba-executable }}@${{ matrix.micromamba-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: [ubuntu-latest, macos-latest]
        python-version: ["3.12", "3.13", "3.14"]
        ambertools: [false, true]
        openeye: [false, true]
        mamba-executable: ["micromamba"]  # TODO: Add "mamba" back
        # TEMPORARY, for #156: pin both the pre- and post-4202 micromamba
        # releases to confirm the packages-key fix covers both `list --json`
        # formats. Revert this axis (and the micromamba-version input below)
        # before merging.
        micromamba-version: ["2.8.1-0", "2.9.0-0"]
        exclude:
          - python-version: "3.14"
            ambertools: true
          - python-version: "3.13"
            openeye: true
          - python-version: "3.14"
            openeye: true

    env:
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
      COV: --cov=openff/utilities --cov-report=xml --cov-append

    steps:
    - uses: actions/checkout@v7

    - name: Set up conda environment with micromamba
      if: matrix.mamba-executable == 'micromamba'
      uses: mamba-org/setup-micromamba@v3
      with:
        environment-file: devtools/conda-envs/test_env.yaml
        micromamba-version: ${{ matrix.micromamba-version }}
        create-args: >-
          python=${{ matrix.python-version }}

    - name: Set up conda environment with Mamba
      if: matrix.mamba-executable == 'mamba'
      uses: conda-incubator/setup-miniconda@v4
      with:
        environment-file: devtools/conda-envs/test_env.yaml
        python-version: ${{ matrix.python-version }}
        mamba-version: "*"
  
    - name: Install AmberTools
      if: matrix.ambertools == true
      run: |
        ${{ matrix.mamba-executable}} install --yes -c conda-forge ambertools "numpy <2.3"
        python -c "from shutil import which; assert which('sqm') is not None"

    - name: Check AmberTools Missing
      if: matrix.ambertools == false
      run: |
        python -c "from shutil import which; assert which('sqm') is None"

    - name: Install OpenEye Toolkits
      if: matrix.openeye == true
      run: |
        ${{ matrix.mamba-executable}} install --yes -c openeye openeye-toolkits
        python -c "from openeye import oechem"

    - name: Check OpenEye Toolkits missing
      if: matrix.openeye == false
      run: python devtools/scripts/assert_openeye_not_found.py

    - name: Install package
      run: python -m pip install -e .

    - name: Environment Information
      run: ${{ matrix.mamba-executable}} list

    - name: Run mypy
      if: ${{ matrix.python-version == 3.12 }}
      run: mypy -p "openff.utilities"

    - name: Run a test with OpenEye toolkits installed but NOT licensed
      if: matrix.openeye == true
      run:
        pytest $COV openff/utilities/_tests/test_utilities.py::test_requires_oe_module_installed_missing_license

    - name: License OpenEye
      if: matrix.openeye == true
      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 unit tests
      run: |
        pytest $COV openff/utilities/_tests/ -m leaky
        pytest $COV openff/utilities/_tests/ -m "not leaky"

    - name: Codecov
      uses: codecov/codecov-action@v7
      with:
        token: ${{ secrets.CODECOV_TOKEN }}
        files: ./coverage.xml
        fail_ci_if_error: true
        disable_search: true