Drop openmm.CMMotionRemover in comparison
#30
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| name: Value propagation tests | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: Value propagation tests | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| python-version: | |
| - "3.9" | |
| - "3.10" | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: interchange-regression-testing | |
| mamba-version: "*" | |
| channels: conda-forge,defaults | |
| channel-priority: true | |
| environment-file: environment-latest.yaml | |
| auto-activate-base: false | |
| - name: Install package | |
| run: | | |
| python setup.py develop --no-deps | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list | |
| - name: Store versions | |
| run: | | |
| export TOOLKIT_VERSION=$(python -c "import openff.toolkit; print(openff.toolkit.__version__)") | |
| export INTERCHANGE_VERSION=$(python -c "import openff.interchange; print(openff.interchange.__version__)") | |
| - name: Run value propagation tests | |
| run: | | |
| cd value-propagation | |
| python enumerate-perturbations.py \ | |
| --force-field "force-fields/minimal-force-field.offxml" \ | |
| --output "perturbations/default-perturbations.json" | |
| python create-perturbed-molecule-inputs.py | |
| python check-values-propagate.py \ | |
| --input "force-fields/minimal-force-field.offxml" "CCO" \ | |
| --input "force-fields/minimal-force-field.offxml" "N" \ | |
| --output "propagation-differences-interchange-$INTERCHANGE_VERSION.json" \ | |
| --using-interchange |