see if gbsa tests pass using OpenMM 8.1

openforcefield · Nov 13, 2024 · bf25548 · bf25548
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commit bf25548
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diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -155,7 +155,7 @@ jobs:
           PYTEST_ARGS+=" --runslow"
           #fi
 
-          python -m pytest --durations=20 $PYTEST_ARGS $COV
+          python -m pytest --durations=20 $PYTEST_ARGS $COV -k "test_freesolv_gbsa_energies"
 
       - name: Run code snippets in docs
         if: ${{ matrix.rdkit == true && matrix.openeye == true }}

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -12,7 +12,7 @@ dependencies:
   - cached-property
   - xmltodict
   - python-constraint
-  - openmm >=7.6
+  - openmm =8.1
   - openff-forcefields >=2023.05.1
   - smirnoff99Frosst
   - openff-units =0.2.0