CI.yaml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    - cron: "0 0 * * *"

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

jobs:
  test:

    name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 💢=${{ matrix.pydantic-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }}
    runs-on: ${{ matrix.os }}

    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest, macOS-latest]
        python-version: ["3.10", "3.11"]
        pydantic-version: ["1"]
        openeye: [true, false]
        integration: [true]

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

    steps:
      - uses: actions/checkout@v4

      - name: Install with OpenEye Toolkits
        if: ${{ matrix.openeye == true }}
        uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-binary-path: ~/.local/bin/micromamba
          environment-file: devtools/conda-envs/test-env.yaml
          create-args: >-
            python=${{ matrix.python-version }}
            pydantic=${{ matrix.pydantic-version }}
          # default - will pull down 2.0 which we don't want!
          # micromamba-version: latest
          # pin to latest 1.x release
          micromamba-version: "1.5.10-0"

      - name: Install with AmberTools
        if: ${{ matrix.openeye == false }}
        uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-binary-path: ~/.local/bin/micromamba
          environment-file: devtools/conda-envs/no_openeye.yaml
          create-args: >-
            python=${{ matrix.python-version }}
            pydantic=${{ matrix.pydantic-version }}
          # default - will pull down 2.0 which we don't want!
          # micromamba-version: latest
          # pin to latest 1.x release
          micromamba-version: "1.5.10-0"

      - 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: Install Package
        run: python -m pip install -e .

      - name: Conda Environment Information
        run: |
          micromamba info
          micromamba list

      - name: Run Tests
        run: python -m pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/_tests/ --cov-report=xml

      - name: Codecov
        uses: codecov/codecov-action@v4
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml
          fail_ci_if_error: false

      - name: Run Integration Tests
        if: ${{ matrix.integration == true }}
        run: |
          openff-bespoke executor run --smiles                 'CC'               \
                                      --workflow               'default'          \
                                      --default-qc-spec        xtb gfn2xtb none   \
                                      --target-torsion         '[C:1]-[C:2]'