fixed pyacemdmaker

src/atomate2/forcefields/__init__.py

@@ -12,3 +12,4 @@ class MLFF(Enum):  # TODO inherit from StrEnum when 3.11+
     CHGNet = "CHGNet"
     Forcefield = "Forcefield"  # default placeholder option
     Nequip = "Nequip"
+    Pyace = "Pyace"

src/atomate2/forcefields/md.py

@@ -397,10 +397,5 @@ def _calculator(self) -> Calculator:
 class PyACEMDMaker(ForceFieldMDMaker):
     """Perform an MD run with PACE."""
 
-    name: str = "Py-ACE MD"
-    force_field_name: str = "Py-ACE"
-
-    def _calculator(self) -> Calculator:
-        import pyace
-
-        return pyace.PyACECalculator(**self.calculator_kwargs)
+    name: str = f"{MLFF.Pyace} MD"
+    force_field_name: str = f"{MLFF.Pyace}"

src/atomate2/forcefields/utils.py

@@ -439,6 +439,11 @@ def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | N
 
             calculator = NequIPCalculator.from_deployed_model(**kwargs)
 
+        elif calculator_name == MLFF.Pyace:
+            import pyace
+
+            calculator = pyace.PyACECalculator(**kwargs)
+
     elif isinstance(calculator_meta, dict):
         calc_cls = MontyDecoder().decode(json.dumps(calculator_meta))
         calculator = calc_cls(**kwargs)