Updates for Interchange 0.4.0/Pydantic v2

openforcefield · Sep 3, 2024 · 9c73bf8 · 9c73bf8
1 parent fffc9eb
commit 9c73bf8
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Showing 2 changed files with 7 additions and 8 deletions.
diff --git a/openff/toolkit/_tests/test_forcefield.py b/openff/toolkit/_tests/test_forcefield.py
@@ -15,6 +15,7 @@
 from openff.units.openmm import from_openmm, to_openmm
 from openmm import NonbondedForce, Platform, XmlSerializer, app
 from openmm import unit as openmm_unit
+from pydantic import ValidationError
 
 from openff.toolkit import unit
 from openff.toolkit._tests.create_molecules import (
@@ -4028,15 +4029,11 @@ def test_fractional_bondorder_invalid_interpolation_method(self):
         # This error will be either from v1 of the package (if v1 is installed)
         # or the faked v1 API (if v2 is installed). Ensure the v1 error or a
         # mimick of it is imported
-        try:
-            from pydantic.v1 import ValidationError
-        except ImportError:
-            from pydantic import ValidationError
 
         # If important, this can be a custom exception instead of a verbose ValidationError
         with pytest.raises(
             ValidationError,
-            match="given=invalid method name",
+            match="Input should be 'linear'.*input_value='invalid method name'",
         ):
             forcefield.create_openmm_system(
                 topology,

diff --git a/openff/toolkit/typing/engines/smirnoff/forcefield.py b/openff/toolkit/typing/engines/smirnoff/forcefield.py
@@ -1399,7 +1399,7 @@ def get_partial_charges(self, molecule: "Molecule", **kwargs: Any) -> Quantity:
         """
         from openff.interchange import Interchange
 
-        from openff.toolkit import Molecule, unit
+        from openff.toolkit import Molecule
 
         if not isinstance(molecule, Molecule):
             raise ValueError(
@@ -1412,9 +1412,11 @@ def get_partial_charges(self, molecule: "Molecule", **kwargs: Any) -> Quantity:
                 c.m
                 for c in Interchange.from_smirnoff(
                     force_field=self, topology=[molecule], **kwargs
-                )["Electrostatics"].charges.values()
+                )["Electrostatics"]
+                ._get_charges()
+                .values()
             ],
-            unit.elementary_charge,
+            "elementary_charge",
         )
 
     def __getitem__(self, val: Union[str, ParameterHandler]) -> ParameterHandler: