precommit

Author: esoteric-ephemera

src/atomate2/forcefields/__init__.py

@@ -2,9 +2,9 @@
 
 from __future__ import annotations
 
+import warnings
 from enum import Enum
 from typing import TYPE_CHECKING
-import warnings
 
 if TYPE_CHECKING:
     from typing import Any
@@ -56,13 +56,14 @@ def _get_formatted_ff_name(force_field_name: str | MLFF) -> str:
         elif force_field_name in [v.value for v in MLFF]:
             force_field_name = MLFF(force_field_name)
     force_field_name = str(force_field_name)
-    if force_field_name in {"MLFF.MACE","MACE"}:
+    if force_field_name in {"MLFF.MACE", "MACE"}:
         warnings.warn(
             "Because the default MP-trained MACE model is constantly evolving, "
             "we no longer recommend using `MACE` or `MLFF.MACE` to specify "
             "a MACE model. For reproducibility purposes, specifying `MACE` "
             "will still default to MACE-MP-0 (medium), which is identical to "
             "specifying `MLFF.MACE_MP_0`.",
             category=UserWarning,
+            stacklevel=2,
         )
-    return force_field_name
+    return force_field_name

src/atomate2/forcefields/flows/eos.py

@@ -207,7 +207,9 @@ class M3GNetEosMaker(CommonEosMaker):
 @deprecated(
     replacement=ForceFieldEosMaker,
     deadline=(2025, 1, 1),
-    message='Use ForceFieldEosMaker.from_force_field_name(force_field_name = "MACE-MP-0")',
+    message=(
+        'Use ForceFieldEosMaker.from_force_field_name(force_field_name = "MACE-MP-0")'
+    ),
 )
 @dataclass
 class MACEEosMaker(CommonEosMaker):

src/atomate2/forcefields/jobs.py

@@ -540,7 +540,10 @@ class NequipStaticMaker(ForceFieldStaticMaker):
 @deprecated(
     replacement=ForceFieldRelaxMaker,
     deadline=(2025, 1, 1),
-    message="To use MACE-MP-0, set `force_field_name = 'MACE-MP-0'` in ForceFieldRelaxMaker.",
+    message=(
+        "To use MACE-MP-0, set `force_field_name = 'MACE-MP-0'` "
+        "in ForceFieldRelaxMaker."
+    ),
 )
 @dataclass
 class MACERelaxMaker(ForceFieldRelaxMaker):
@@ -590,7 +593,10 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
 @deprecated(
     replacement=ForceFieldStaticMaker,
     deadline=(2025, 1, 1),
-    message="To use MACE-MP-0, set `force_field_name = 'MACE_MP_0'` in ForceFieldStaticMaker.",
+    message=(
+        "To use MACE-MP-0, set `force_field_name = 'MACE_MP_0'` "
+        "in ForceFieldStaticMaker."
+    ),
 )
 @dataclass
 class MACEStaticMaker(ForceFieldStaticMaker):

src/atomate2/forcefields/md.py

@@ -199,7 +199,9 @@ class NEPMDMaker(ForceFieldMDMaker):
 @deprecated(
     replacement=ForceFieldMDMaker,
     deadline=(2025, 1, 1),
-    message="To use MACE-MP-0, set `force_field_name = 'MACE_MP_0'` in ForceFieldMDMaker.",
+    message=(
+        "To use MACE-MP-0, set `force_field_name = 'MACE_MP_0'` in ForceFieldMDMaker."
+    ),
 )
 @dataclass
 class MACEMDMaker(ForceFieldMDMaker):

src/atomate2/forcefields/utils.py

@@ -58,7 +58,9 @@ def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | N
             potential = matgl.load_model(path)
             calculator = PESCalculator(potential, **kwargs)
 
-        elif calculator_name in map(MLFF, ("MACE","MACE-MP-0", "MACE-MPA-0", "MACE-MP-0b3")):
+        elif calculator_name in map(
+            MLFF, ("MACE", "MACE-MP-0", "MACE-MPA-0", "MACE-MP-0b3")
+        ):
             from mace.calculators import MACECalculator, mace_mp
 
             model = kwargs.get("model")

tests/forcefields/test_md.py

@@ -1,7 +1,7 @@
 """Tests for forcefield MD flows."""
 
-from contextlib import nullcontext
 import sys
+from contextlib import nullcontext
 from pathlib import Path
 
 import numpy as np
@@ -43,22 +43,22 @@ def test_maker_initialization():
     for mlff in MLFF.__members__:
         context_mgr = nullcontext()
         if mlff == "MACE":
-            context_mgr = pytest.warns(UserWarning, match = "default MP-trained MACE")
-        
+            context_mgr = pytest.warns(UserWarning, match="default MP-trained MACE")
+
         with context_mgr:
             assert ForceFieldMDMaker(force_field_name=MLFF(mlff)) == ForceFieldMDMaker(
                 force_field_name=mlff
             )
-            assert ForceFieldMDMaker(force_field_name=str(MLFF(mlff))) == ForceFieldMDMaker(
-                force_field_name=mlff
-            )
+            assert ForceFieldMDMaker(
+                force_field_name=str(MLFF(mlff))
+            ) == ForceFieldMDMaker(force_field_name=mlff)
 
 
 @pytest.mark.parametrize("ff_name", MLFF)
 def test_ml_ff_md_maker(
     ff_name, si_structure, sr_ti_o3_structure, al2_au_structure, test_dir, clean_dir
 ):
-    if ff_name in map(MLFF, ("Forcefield","MACE")):
+    if ff_name in map(MLFF, ("Forcefield", "MACE")):
         return  # nothing to test here, MLFF.Forcefield is just a generic placeholder
     if ff_name == MLFF.GAP and sys.version_info >= (3, 12):
         pytest.skip(