Merge pull request #959 from openforcefield/revert-nagl-pin

Use better NAGL constraints

devtools/conda-envs/beta_env.yaml

@@ -13,7 +13,7 @@ dependencies:
   - openff-toolkit >=0.15.2
   - openff-models
   - openff-nagl ~=0.3.7
-  - openff-nagl-models
+  - openff-nagl-models =0.1
   # Optional features
   - jax
   - unyt

devtools/conda-envs/examples_env.yaml

@@ -9,9 +9,9 @@ dependencies:
   - pydantic =2
   - openmm
   # OpenFF stack
-  - openff-toolkit ~=0.15.2
+  - openff-toolkit =0.15.2
   - openff-models
-  - openff-nagl ==0.3.6
+  - openff-nagl ~=0.3.7
   - openff-nagl-models =0.1
   - dgl =1
   # Optional features
@@ -25,7 +25,7 @@ dependencies:
   - pdbfixer
   - nglview
   - openeye-toolkits >=2023.2
-  - pytest =8
+  - pytest =8.0
   - pytest-xdist
   - nbval
   - openmmforcefields >=0.11.2

openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py

@@ -12,6 +12,7 @@
 from packaging.version import Version
 
 from openff.interchange import Interchange
+from openff.interchange.exceptions import NonIntegralMoleculeChargeError
 from openff.interchange.smirnoff._nonbonded import (
     SMIRNOFFElectrostaticsCollection,
     _downconvert_vdw_handler,
@@ -229,6 +230,18 @@ def compare_charges(
         compare_charges(reordered, get_charges_from_interchange(reordered))
 
 
+def test_nonintegral_molecule_charge_error(sage, water):
+    funky_charges = Quantity([0, 0, -5.5], "elementary_charge")
+
+    water.partial_charges = funky_charges
+
+    with pytest.raises(
+        NonIntegralMoleculeChargeError,
+        match="net charge of -5.5 compared to a total formal charge of 0.0",
+    ):
+        sage.create_interchange(water.to_topology(), charge_from_molecules=[water])
+
+
 class TestSMIRNOFFChargeIncrements:
     @pytest.fixture
     def hydrogen_cyanide_charge_increments(self):

openff/interchange/smirnoff/_nonbonded.py

@@ -912,7 +912,8 @@ def store_matches(
                 else:
                     raise NonIntegralMoleculeChargeError(
                         f"Molecule {molecule.to_smiles(explicit_hydrogens=False)} has "
-                        f"a net charge of {charge_sum}",
+                        f"a net charge of {charge_sum} compared to a total formal charge of "
+                        f"{formal_sum}.",
                     )
 
             molecule.partial_charges = Quantity(