precommit

Author: esoteric-ephemera

src/atomate2/ase/schemas.py

@@ -248,9 +248,11 @@ def from_ase_task_doc(
         """
         task_document_kwargs.update(
             {k: getattr(ase_task_doc, k) for k in _task_doc_translation_keys},
-            structure = ase_task_doc.mol_or_struct,
+            structure=ase_task_doc.mol_or_struct,
+        )
+        return cls.from_structure(
+            meta_structure=ase_task_doc.mol_or_struct, **task_document_kwargs
         )
-        return cls.from_structure(meta_structure = ase_task_doc.mol_or_struct, **task_document_kwargs)
 
 
 class AseMoleculeTaskDoc(MoleculeMetadata):

src/atomate2/forcefields/__init__.py

@@ -12,7 +12,7 @@
 class MLFF(Enum):  # TODO inherit from StrEnum when 3.11+
     """Names of ML force fields."""
 
-    MACE = "MACE" # This is MACE-MP-0-medium
+    MACE = "MACE"  # This is MACE-MP-0-medium
     MACE_MPA_0 = "MACE_MPA_0"
     GAP = "GAP"
     M3GNet = "M3GNet"

src/atomate2/forcefields/jobs.py

@@ -35,7 +35,7 @@
     MLFF.NEP: {"model_filename": "nep.txt"},
     MLFF.GAP: {"args_str": "IP GAP", "param_filename": "gap.xml"},
     MLFF.MACE: {"model": "medium"},
-    MLFF.MACE_MPA_0 : {"model": "medium-mpa-0",},
+    MLFF.MACE_MPA_0: {"model": "medium-mpa-0"},
 }
 
 

src/atomate2/forcefields/utils.py

@@ -43,7 +43,6 @@ def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | N
     calculator = None
 
     if isinstance(calculator_meta, str | MLFF) and calculator_meta in map(str, MLFF):
-
         calculator_name = MLFF[calculator_meta.split("MLFF.")[-1]]
 
         if calculator_name == MLFF.CHGNet:

tests/forcefields/test_jobs.py

@@ -318,6 +318,7 @@ def test_mace_relax_maker(
         assert output1.output.energy == approx(-0.06772976, rel=1e-4)
         assert output1.output.n_steps == 7
 
+
 def test_mace_mpa_0_relax_maker(
     si_structure: Structure,
 ):
@@ -338,6 +339,7 @@ def test_mace_mpa_0_relax_maker(
     assert len(output.output.ionic_steps) == 4
     assert output.structure.volume == output.output.structure.volume
 
+
 def test_gap_static_maker(si_structure: Structure, test_dir):
     importorskip("quippy")