deployment.yaml

name: Deployment tests

on:
  schedule:
    - cron: "10 */12 * * *"
  workflow_dispatch:
defaults:
  run:
    shell: bash -l {0}

jobs:
  test:

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

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

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

    steps:
      - uses: actions/checkout@v4

      - name: Install latest release from conda with OpenEye Toolkits
        if: ${{ matrix.openeye == true }}
        uses: mamba-org/setup-micromamba@v2
        with:
          environment-file: devtools/conda-envs/deployment_openeye.yaml
          create-args: >-
            python=${{ matrix.python-version }}

      - name: Install latest release from conda without OpenEye Toolkits
        if: ${{ matrix.openeye == false }}
        uses: mamba-org/setup-micromamba@v2
        with:
          environment-file: devtools/conda-envs/deployment.yaml
          create-args: >-
            python=${{ matrix.python-version }}

      - 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: Checkout most recent tag
        id: vars
        run: |
          echo "PULL_REQUEST_HEAD=$(git log -1 --format=%H)" >> $GITHUB_OUTPUT

          git fetch --all
          git checkout $(git describe --tags $(git rev-list --tags --max-count=1))

      - name: Run tests
        run: |
          python -m pytest --durations=0 openff/bespokefit/_tests

      - 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]'

      - name: Go back to pull request HEAD
        # setup-micromamba needs the environment file to exist, which it might not on the most recent tag
        run: git checkout ${{ steps.vars.outputs.PULL_REQUEST_HEAD }}