deployment.yaml

name: Deployment tests

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  release:
    types:
      - released
      - prereleased
  schedule:
    - cron: "15 0 * * *"
  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: ${{ matrix.openeye == true }} and never()
#       run: |
#         echo "${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
#       run: |
#         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]'