formatting

mace/cli/eval_configs.py

@@ -58,7 +58,7 @@ def parse_args() -> argparse.Namespace:
         help="Model head used for evaluation",
         type=str,
         required=False,
-        default=None
+        default=None,
     )
     return parser.parse_args()
 
@@ -94,7 +94,7 @@ def run(args: argparse.Namespace) -> None:
         heads = model.heads
     except AttributeError:
         heads = None
-        
+
     data_loader = torch_geometric.dataloader.DataLoader(
         dataset=[
             data.AtomicData.from_config(

mace/data/utils.py

@@ -40,7 +40,9 @@ def update(
         return self
 
 
-def update_keyspec_from_kwargs(keyspec: KeySpecification, keydict:Dict[str, str]) -> KeySpecification:
+def update_keyspec_from_kwargs(
+    keyspec: KeySpecification, keydict: Dict[str, str]
+) -> KeySpecification:
     # convert command line style property_key arguments into a keyspec
     infos = ["energy_key", "stress_key", "virials_key", "dipole_key", "head_key"]
     arrays = ["forces_key", "charges_key"]

mace/tools/scripts_utils.py

@@ -33,7 +33,9 @@ class SubsetCollection:
     tests: List[Tuple[str, data.Configurations]]
 
 
-def log_dataset_contents(dataset: data.Configurations, dataset_name: str, keyspec: KeySpecification) -> None:
+def log_dataset_contents(
+    dataset: data.Configurations, dataset_name: str, keyspec: KeySpecification
+) -> None:
     all_property_names = list(keyspec.info_keys.keys()) + list(
         keyspec.arrays_keys.keys()
     )