Merge branch 'main' into write_charge_in_elementary

.pre-commit-config.yaml

@@ -16,12 +16,12 @@ repos:
     - id: trailing-whitespace
       exclude: 'setup.cfg|gmso/tests/files/.*'
 - repo: https://github.com/psf/black
-  rev: 23.11.0
+  rev: 23.12.1
   hooks:
     - id: black
       args: [--line-length=80]
 - repo: https://github.com/pycqa/isort
-  rev: 5.13.1
+  rev: 5.13.2
   hooks:
     - id: isort
       name: isort (python)

gmso/core/forcefield.py

@@ -574,7 +574,9 @@ def xml_from_forcefield_utilities(cls, filename):
         try:
             loader = GMSOFFs()
             ff = loader.load(filename).to_gmso_ff()
-        except (ForceFieldParseError, FileNotFoundError, ValidationError):
+        # Temporarily opt out, pending new forcefield-utilities release
+        # except (ForceFieldParseError, FileNotFoundError, ValidationError):
+        except:
             loader = FoyerFFs()
             ff = loader.load(filename).to_gmso_ff()
             ff.units = {

gmso/tests/test_reference_xmls.py

@@ -582,9 +582,11 @@ def test_ethylene_forcefield(self):
         )
 
     def test_error_duplicated_types(self):
-        with pytest.raises(ValueError) as e:
+        # Temporarily opt out, pending new forcefield-utilities release
+        # with pytest.raises(ValueError) as e:
+        with pytest.raises(Exception) as e:
             ForceField(get_path("ff-nonunique-dihedral.xml"))
-            assert (
-                e
-                == "Duplicate identifier found for DihedralTypes: ('CT', 'CT', 'CT', 'HC')"
-            )
+            # assert (
+            #     e
+            #     == "Duplicate identifier found for DihedralTypes: ('CT', 'CT', 'CT', 'HC')"
+            # )