Support importing (some) virtual sites in Interchange.from_openmm
#2682
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name: examples | |
on: | |
push: | |
branches: | |
- main | |
- develop | |
pull_request: | |
branches: | |
- main | |
- develop | |
schedule: | |
- cron: "0 0 * * *" | |
workflow_dispatch: | |
defaults: | |
run: | |
shell: bash -l {0} | |
jobs: | |
test: | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: | |
- ubuntu-latest | |
- macos-latest | |
python-version: | |
- "3.10" | |
env: | |
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
INTERCHANGE_EXPERIMENTAL: "1" | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 0 | |
- name: Install conda environment | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
micromamba-version: '1.5.10-0' | |
environment-file: devtools/conda-envs/examples_env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Install package | |
run: | | |
python -m pip install . | |
- name: Environment Information | |
run: | | |
micromamba info | |
micromamba list | |
- name: License OpenEye | |
run: | | |
echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
env: | |
SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
- name: Run docexamples | |
run: | | |
python -m pytest --doctest-modules openff/interchange/ --ignore=openff/interchange/_tests | |
- name: Run example notebooks | |
if: always() | |
run: | | |
python -m pytest --nbval-lax --dist loadscope -n logical --durations=20 examples/ \ | |
--ignore=examples/deprecated/ \ | |
--ignore=examples/experimental |