0.16.6 Minor release #1702
Workflow file for this run
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| 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: | | |
| python -m pytest -r fE -v -x --tb=short --nbval-lax --ignore=examples/deprecated examples |