ci.yaml

name: tests

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.openeye }}, pymbar ${{ matrix.pymbar-version }}, Pydantic ${{ matrix.pydantic-version }}, OpenMM ${{ matrix.openmm-version }}
    runs-on: ${{ matrix.os }}

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

    strategy:
      fail-fast: false
      matrix:
        os:
          - ubuntu-latest
          - macos-latest
        python-version:
          - "3.10"
          - "3.11"
        pymbar-version:
          - "3.1"
        pydantic-version:
          - "2"
        openmm-version:
          - "8"
        openeye:
          - true
          - false

    steps:
      - uses: actions/checkout@v4

      - name: Setup Conda Environment
        uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-version: '1.5.10-0'
          environment-file: devtools/conda-envs/test_env.yaml
          create-args: >-
            python=${{ matrix.python-version }}
            pymbar=${{ matrix.pymbar-version }}
            pydantic=${{ matrix.pydantic-version }}
            openmm=${{ matrix.openmm-version }}

      - name: Install OpenEye
        if: matrix.openeye
        run: |
          echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}

          micromamba install -c openeye "openeye-toolkits =2024.1.0"
          python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"
        env:
          SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}

      - name: Install PASCAL Compiler (MacOS)
        if: startsWith(matrix.os, 'macOS')
        run: brew install fpc

      - name: Install PASCAL Compiler (Ubuntu)
        if: startsWith(matrix.os, 'ubuntu')
        run: sudo apt-get install fp-compiler

      - name: Install checkmol
        run: |

          curl https://homepage.univie.ac.at/norbert.haider/download/chemistry/checkmol/checkmol.pas > checkmol.pas
          fpc checkmol.pas -S2

          echo $(pwd) >> $GITHUB_PATH

      - name: Install Package and test plugins
        run: python -m pip install . utilities/test_plugins/

      - name: Run tests
        run: python -m pytest -v --cov=openff openff/evaluator/_tests/ --cov-report=xml --color=yes

      - name: Run (non-GPU) tutorials
        if: ${{ matrix.pymbar-version == 3.1 }}
        run: |
          # ForceBalance requires pymbar 3, so don't run these tests if we are using pymbar 4,
          # even though we're not running the fitting tutorial
          # https://github.com/conda-forge/forcebalance-feedstock/blob/9793b0205489f8ec7826d301a3c82cfb96997c57/recipe/meta.yaml#L29
          micromamba install "forcebalance >=1.9.5" -c conda-forge -yq
          python -m pytest --nbval-lax --dist loadscope -nauto -p no:randomly \
            docs/tutorials/tutorial01.ipynb \
            docs/tutorials/tutorial03.ipynb

      - name: Code coverage
        uses: codecov/codecov-action@v4
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml
          flags: unittests
          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}