Merge remote-tracking branch 'upstream/main' into pytest-8 #1772
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| name: Conda latest | |
| on: | |
| push: | |
| release: | |
| types: | |
| - released | |
| - prereleased | |
| schedule: | |
| - cron: "0 20 * * *" | |
| 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-latest] | |
| python-version: ["3.10"] | |
| openeye: ["true", "false"] | |
| env: | |
| OPENEYE: ${{ matrix.openeye }} | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| PYTEST_ARGS: -r fE --tb=short -n logical --durations=20 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Vanilla install from conda | |
| uses: mamba-org/setup-micromamba@v2 | |
| if: ${{ matrix.openeye == 'false' }} | |
| with: | |
| environment-file: devtools/conda-envs/conda.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install from conda with OpenEye | |
| uses: mamba-org/setup-micromamba@v2 | |
| if: ${{ matrix.openeye == 'true' }} | |
| with: | |
| environment-file: devtools/conda-envs/conda_oe.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| openff-toolkit-examples | |
| smirnoff-plugins=2024 | |
| pytest-xdist | |
| pytest-rerunfailures | |
| - name: Install OpenEye Toolkits | |
| if: ${{ matrix.openeye == 'true' }} | |
| run: micromamba install openeye-toolkits -c openeye | |
| - name: Make oe_license.txt file from GH org secret "OE_LICENSE" | |
| if: ${{ matrix.openeye == 'true' }} | |
| env: | |
| OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} | |
| run: | | |
| echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} | |
| - name: Environment Information | |
| run: | | |
| micromamba info | |
| micromamba list | |
| pip list | |
| - name: Check installed toolkits | |
| run: | | |
| export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///') | |
| if [[ "$OPENEYE" == true ]]; then | |
| python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert OPENEYE_AVAILABLE, 'OpenEye unavailable'" | |
| fi | |
| if [[ "$OPENEYE" == false ]]; then | |
| if [[ $(conda list | grep openeye-toolkits) ]]; then | |
| micromamba remove --force openeye-toolkits --yes | |
| fi | |
| python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert not OPENEYE_AVAILABLE, 'OpenEye unexpectedly found'" | |
| fi | |
| - name: Check that correct OFFTK version was installed | |
| run: | | |
| export LATEST_TAG=$(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 != $FOUND_VER ]]; | |
| then echo "Version mismatch" | |
| # exit 1 | |
| fi | |
| - name: Test the package | |
| run: | | |
| # Act like we're testing with this patch deployed ... | |
| python -m pip install . utilities/test_plugins/ | |
| if [[ "$OPENEYE" == true ]]; then | |
| python -c "import openff.toolkit; print(openff.toolkit.__file__)" | |
| python -c "import openeye; print(openeye.oechem.OEChemIsLicensed())" | |
| fi | |
| PYTEST_ARGS+=" --ignore-glob='*_links.py'" | |
| PYTEST_ARGS+=" --ignore-glob='*_examples.py'" | |
| PYTEST_ARGS+=" --ignore-glob='*_nagl.py'" | |
| env | |
| python -m pytest $PYTEST_ARGS \ | |
| --pyargs "openff.toolkit" \ | |
| -m "slow or not slow" -x | |
| - 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 |