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take the suggestions from the formatter
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+29
-15
lines changed

3 files changed

+29
-15
lines changed

src/atomate2/forcefields/jobs.py

Lines changed: 8 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@
55
import logging
66
import warnings
77
from dataclasses import dataclass, field
8-
from typing import TYPE_CHECKING, Union
8+
from typing import TYPE_CHECKING
99

1010
from ase.io import Trajectory as AseTrajectory
1111
from ase.units import GPa as _GPa_to_eV_per_A3
@@ -15,7 +15,11 @@
1515

1616
from atomate2.ase.jobs import AseRelaxMaker
1717
from atomate2.forcefields import MLFF, _get_formatted_ff_name
18-
from atomate2.forcefields.schemas import ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument, ForceFieldTaskDocument
18+
from atomate2.forcefields.schemas import (
19+
ForceFieldStructureTaskDocument,
20+
ForceFieldMoleculeTaskDocument,
21+
ForceFieldTaskDocument
22+
)
1923
from atomate2.forcefields.utils import ase_calculator, revert_default_dtype
2024

2125
if TYPE_CHECKING:
@@ -72,9 +76,7 @@ def make(structure):
7276
callable
7377
A decorated version of the make function that will generate forcefield jobs.
7478
"""
75-
return job(
76-
method, data=_FORCEFIELD_DATA_OBJECTS
77-
)
79+
return job(method, data=_FORCEFIELD_DATA_OBJECTS)
7880

7981

8082
@dataclass
@@ -147,7 +149,7 @@ def __post_init__(self) -> None:
147149
@forcefield_job
148150
def make(
149151
self, structure: Structure, prev_dir: str | Path | None = None
150-
) -> Union[ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument]:
152+
) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
151153
"""
152154
Perform a relaxation of a structure using a force field.
153155

src/atomate2/forcefields/md.py

Lines changed: 7 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,7 @@
44

55
import warnings
66
from dataclasses import dataclass, field
7-
from typing import TYPE_CHECKING, Union
7+
from typing import TYPE_CHECKING
88

99
from jobflow import job
1010
from monty.dev import deprecated
@@ -15,7 +15,11 @@
1515
_DEFAULT_CALCULATOR_KWARGS,
1616
_FORCEFIELD_DATA_OBJECTS,
1717
)
18-
from atomate2.forcefields.schemas import ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument, ForceFieldTaskDocument
18+
from atomate2.forcefields.schemas import (
19+
ForceFieldStructureTaskDocument,
20+
ForceFieldMoleculeTaskDocument,
21+
ForceFieldTaskDocument,
22+
)
1923
from atomate2.forcefields.utils import ase_calculator, revert_default_dtype
2024

2125
if TYPE_CHECKING:
@@ -131,7 +135,7 @@ def make(
131135
self,
132136
structure: Structure,
133137
prev_dir: str | Path | None = None,
134-
) -> Union[ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument]:
138+
) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
135139
"""
136140
Perform MD on a structure using forcefields and jobflow.
137141

src/atomate2/forcefields/schemas.py

Lines changed: 14 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -2,16 +2,22 @@
22

33
from __future__ import annotations
44

5-
from typing import Any, Optional, Union
5+
from typing import Any, Optional
66

77
from emmet.core.utils import ValueEnum
88
from emmet.core.vasp.calculation import StoreTrajectoryOption
99
from monty.dev import deprecated
1010
from pydantic import Field
1111
from pymatgen.core import Structure, Molecule
1212

13-
from atomate2.ase.schemas import AseObject, AseResult, AseMoleculeTaskDoc, AseStructureTaskDoc, AseTaskDoc
14-
from atomate2.ase.schemas import _task_doc_translation_keys
13+
from atomate2.ase.schemas import (
14+
AseObject,
15+
AseResult,
16+
AseMoleculeTaskDoc,
17+
AseStructureTaskDoc,
18+
AseTaskDoc,
19+
_task_doc_translation_keys,
20+
)
1521
from atomate2.forcefields import MLFF
1622

1723

@@ -161,7 +167,7 @@ def from_ase_compatible_result(
161167
store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.NO,
162168
tags: list[str] | None = None,
163169
**task_document_kwargs,
164-
) -> Union[ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument]:
170+
) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
165171
"""Create an AseTaskDoc for a task that has ASE-compatible outputs.
166172
167173
Parameters
@@ -232,7 +238,7 @@ def from_ase_compatible_result(
232238
@classmethod
233239
def from_ase_task_doc(
234240
cls, ase_task_doc: AseTaskDoc, **task_document_kwargs
235-
) -> Union[ForceFieldStructureTaskDocument, ForceFieldMoleculeTaskDocument]:
241+
) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
236242
"""Create an AseStructureTaskDoc for a task that has ASE-compatible outputs.
237243
238244
Parameters
@@ -255,7 +261,9 @@ def from_ase_task_doc(
255261
meta_class = ForceFieldMoleculeTaskDocument
256262
k = "molecule"
257263
task_document_kwargs.update(molecule=ase_task_doc.mol_or_struct)
258-
task_document_kwargs.update({k: ase_task_doc.mol_or_struct, f"meta_{k}": ase_task_doc.mol_or_struct})
264+
task_document_kwargs.update(
265+
{k: ase_task_doc.mol_or_struct, f"meta_{k}": ase_task_doc.mol_or_struct}
266+
)
259267
return getattr(meta_class, f"from_{k}")(**task_document_kwargs)
260268

261269
@property

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