Merge remote-tracking branch 'upstream/fb-196' into openeye-decorators

openforcefield · Sep 28, 2023 · 38124b6 · 38124b6
2 parents 2871c0a + 13f584c
commit 38124b6
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Showing 3 changed files with 7 additions and 18 deletions.
diff --git a/devtools/conda-envs/no_openeye.yaml b/devtools/conda-envs/no_openeye.yaml
@@ -22,14 +22,13 @@ dependencies:
   - rdkit >=22
   - ambertools >=22
   - openff-utilities
-  - openff-toolkit-base >=0.14.3
-  - openff-interchange >=0.3.11
+  - openff-toolkit-base
   - openff-qcsubmit ==0.5.0
   - openmm >=7.6.0
 
     # Optional
-  - forcebalance
-  - openff-fragmenter-base >=0.2.1
+  - forcebalance >=1.9.6
+  - openff-fragmenter-base
   - xtb-python
 
     ### Bespoke dependencies
@@ -38,7 +37,7 @@ dependencies:
   - qcelemental >=0.25.1
   - qcengine >=0.25
   - chemper
-  - geometric >=1
+  - geometric =1
   - torsiondrive
   - pymbar
 
@@ -61,5 +60,3 @@ dependencies:
   - codecov
   - requests-mock
 
-  - importlib-metadata >=4
-
diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml
@@ -22,16 +22,13 @@ dependencies:
   - click-option-group
   - rdkit
   - openff-utilities
-  - openff-toolkit-base >=0.11,<0.14
-  - openff-forcefields
-  - openff-interchange
-  - openff-units
+  - openff-toolkit-base
   - openff-qcsubmit ==0.5.0
   - openmm >=7.6.0
 
     # Optional
-  - forcebalance
-  - openff-fragmenter-base >=0.2.1
+  - forcebalance >=1.9.6
+  - openff-fragmenter-base
   - xtb-python
   - openeye-toolkits
 
@@ -63,6 +60,3 @@ dependencies:
   - pytest-celery
   - codecov
   - requests-mock
-
-  - importlib-metadata >=4
-  - importlib_metadata >=4
diff --git a/openff/bespokefit/tests/conftest.py b/openff/bespokefit/tests/conftest.py
@@ -87,12 +87,10 @@ def clear_force_balance_caches():
         OE_TOOLKIT_CACHE_molecule_conformers,
         RDK_TOOLKIT_CACHE_find_smarts_matches,
         RDK_TOOLKIT_CACHE_molecule_conformers,
-        TOOLKIT_CACHE_ChemicalEnvironment_validate,
     )
 
     OE_TOOLKIT_CACHE_find_smarts_matches.clear()
     RDK_TOOLKIT_CACHE_find_smarts_matches.clear()
-    TOOLKIT_CACHE_ChemicalEnvironment_validate.clear()
     OE_TOOLKIT_CACHE_assign_partial_charges.clear()
     AT_TOOLKIT_CACHE_assign_partial_charges.clear()
     OE_TOOLKIT_CACHE_molecule_conformers.clear()