conda.yml

name: Conda latest

on:
  release:
    types:
      - released
      - prereleased
  schedule:
    - cron: "0 0 * * *"
  workflow_dispatch:

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

jobs:
  test:
    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenEye=${{ matrix.openeye }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest, macos-12]
        python-version: ["3.10"]
        openeye: ["true", "false"]

    env:
      CI_OS: ${{ matrix.os }}
      OPENEYE: ${{ matrix.openeye }}
      PYVER: ${{ matrix.python-version }}
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
      PACKAGE: openff-toolkit

    steps:
      - uses: actions/checkout@v4

      - name: Vanilla install from conda
        uses: mamba-org/setup-micromamba@v1
        if: ${{ matrix.openeye == 'false' }}
        with:
          environment-file: devtools/conda-envs/conda.yaml
          create-args: >-
            python=${{ matrix.python-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 from conda with OpenEye
        uses: mamba-org/setup-micromamba@v1
        if: ${{ matrix.openeye == 'true' }}
        with:
          environment-file: devtools/conda-envs/conda_oe.yaml
          create-args: >-
            python=${{ matrix.python-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: Additional info about the build
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Make oe_license.txt file from GH org secret "OE_LICENSE"
        env:
          OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
        run: |
          echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}

      - name: Environment Information
        run: |
          conda info
          conda list

      - name: Check installed toolkits
        run: |
          # Checkout the state of the repo as of the last release (including RCs)
          export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
          git fetch --tags
          git checkout tags/$LATEST_TAG
          git log -1 | cat

          if [[ "$OPENEYE" == true ]]; then
            python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert OPENEYE_AVAILABLE, 'OpenEye unavailable'"
          fi
          if [[ "$OPENEYE" == false ]]; then
            if [[ $(conda list | grep openeye-toolkits) ]]; then
              micromamba remove --force openeye-toolkits --yes
            fi
            python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert not OPENEYE_AVAILABLE, 'OpenEye unexpectedly found'"
          fi

      - name: Check that correct OFFTK version was installed
        run: |
          # Go up one directory to ensure that we don't just load the OFFTK from the checked-out repo
          cd ../

          export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
          export FOUND_VER=$(python -c "import openff.toolkit; print(openff.toolkit.__version__)")

          echo "Latest tag is"
          echo $LATEST_TAG
          echo "Found version is"
          echo $FOUND_VER

          if [[ $LATEST_TAG != $FOUND_VER ]];
            then echo "Version mismatch"
            exit 1
          fi

          cd openff-toolkit

      - name: Test the package
        run: |
          python -m pip install utilities/test_plugins

          pwd
          ls

          if [[ "$OPENEYE" == true ]]; then
            python -c "import openff.toolkit; print(openff.toolkit.__file__)"
            python -c "import openeye; print(openeye.oechem.OEChemIsLicensed())"
          fi

          PYTEST_ARGS=" -r fE --tb=short --runslow openff/toolkit/_tests/conftest.py"
          PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_links.py"
          pytest $PYTEST_ARGS openff

      - name: Run example scripts
        run: |
          pytest $PYTEST_ARGS openff/toolkit/_tests/test_examples.py

      - name: Run example notebooks
        run: |
          # External examples are temporarily skipped due to parmed incompatibility https://github.com/openforcefield/openff-toolkit/issues/1532
          python -m pytest -r fE -v -x --tb=short --nbval-lax --ignore=examples/deprecated --ignore=examples/external examples