Reduce diffs, vendored code

devtools/conda-envs/no_openeye.yaml

@@ -21,8 +21,8 @@ dependencies:
   - click-option-group
   - rdkit >=22
   - ambertools >=22
-  - openff-toolkit-base >=0.11.3
   - openff-utilities
+  - openff-toolkit-base >=0.11.3
   - openff-units
   - openff-forcefields
   - openff-interchange
@@ -57,13 +57,11 @@ dependencies:
   - pytest-cov
   - pytest-asyncio
   - pytest-celery
-  - pytest-xdist
   - codecov
   - requests-mock
 
     # `openff-forcebalance` and dependencies
-  - conda
-  - pymbar =3
-  - lxml
+  - pymbar =3 # Implicit constraint, can remove after `openff-forcebalance` package
+  - lxml # Implicit dependency, can remove after `openff-forcebalance` package
   - pip:
     - git+https://github.com/openforcefield/openff-forcebalance.git

devtools/conda-envs/test-env.yaml

@@ -21,19 +21,18 @@ dependencies:
   - click
   - click-option-group
   - rdkit
-  - openff-toolkit-base >=0.11.3
   - openff-utilities
+  - openff-toolkit-base >=0.11.3
   - openff-forcefields
   - openff-interchange
   - openff-units
-  - openff-forcefields
   - openff-qcsubmit
   - openmm >=7.6.0
 
     # Optional
+  - openff-fragmenter-base
   - xtb-python
   - openeye-toolkits
-  - openff-fragmenter-base
 
     ### Bespoke dependencies
 
@@ -59,13 +58,11 @@ dependencies:
   - pytest-cov
   - pytest-asyncio
   - pytest-celery
-  - pytest-xdist
   - codecov
   - requests-mock
 
     # `openff-forcebalance` and dependencies
-  - conda
-  - pymbar =3
-  - lxml
+  - pymbar =3 # Implicit constraint, can remove after `openff-forcebalance` package
+  - lxml # Implicit dependency, can remove after `openff-forcebalance` package
   - pip:
     - git+https://github.com/openforcefield/openff-forcebalance.git

openff/bespokefit/optimizers/forcebalance/forcebalance.py

@@ -2,9 +2,10 @@
 import logging
 import os
 import subprocess
-from typing import Any, Dict, Optional
+from typing import Any, Dict
 
 from openff.toolkit.typing.engines.smirnoff import ForceField
+from openff.utilities.provenance import get_ambertools_version
 
 from openff.bespokefit.optimizers.forcebalance import ForceBalanceInputFactory
 from openff.bespokefit.optimizers.model import BaseOptimizer
@@ -23,18 +24,6 @@
 _logger = logging.getLogger(__name__)
 
 
-def get_ambertools_version() -> Optional[str]:
-    from conda.cli.python_api import Commands, run_command
-
-    list_output, _, _ = run_command(Commands.LIST)
-
-    for line in list_output.splitlines():
-        if line.startswith("ambertools"):
-            return line.split()[1]
-
-    return None
-
-
 class ForceBalanceOptimizer(BaseOptimizer):
     """
     An optimizer class which controls the interface with ForceBalance.

openff/bespokefit/tests/optimizers/forcebalance/test_forcebalance.py

@@ -60,7 +60,7 @@ def test_forcebalance_provenance():
 
     provenance = ForceBalanceOptimizer.provenance()
 
-    assert provenance["forcebalance"] == openff.forcebalance.__version__
+    assert provenance["openff.forcebalance"] == openff.forcebalance.__version__
     assert provenance["openff.toolkit"] == openff.toolkit.__version__