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from __future__ import annotations
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- from typing import Any , Optional , Union
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+ from typing import Any , Optional
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from emmet .core .utils import ValueEnum
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from emmet .core .vasp .calculation import StoreTrajectoryOption
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from monty .dev import deprecated
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from pydantic import Field
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from pymatgen .core import Structure , Molecule
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- from atomate2 .ase .schemas import AseObject , AseResult , AseMoleculeTaskDoc , AseStructureTaskDoc , AseTaskDoc
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- from atomate2 .ase .schemas import _task_doc_translation_keys
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+ from atomate2 .ase .schemas import (
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+ AseObject ,
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+ AseResult ,
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+ AseMoleculeTaskDoc ,
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+ AseStructureTaskDoc ,
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+ AseTaskDoc ,
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+ _task_doc_translation_keys ,
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+ )
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from atomate2 .forcefields import MLFF
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@@ -161,7 +167,7 @@ def from_ase_compatible_result(
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store_trajectory : StoreTrajectoryOption = StoreTrajectoryOption .NO ,
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tags : list [str ] | None = None ,
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** task_document_kwargs ,
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- ) -> Union [ ForceFieldStructureTaskDocument , ForceFieldMoleculeTaskDocument ] :
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+ ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument :
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"""Create an AseTaskDoc for a task that has ASE-compatible outputs.
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Parameters
@@ -232,7 +238,7 @@ def from_ase_compatible_result(
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@classmethod
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def from_ase_task_doc (
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cls , ase_task_doc : AseTaskDoc , ** task_document_kwargs
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- ) -> Union [ ForceFieldStructureTaskDocument , ForceFieldMoleculeTaskDocument ] :
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+ ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument :
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"""Create an AseStructureTaskDoc for a task that has ASE-compatible outputs.
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Parameters
@@ -255,7 +261,9 @@ def from_ase_task_doc(
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meta_class = ForceFieldMoleculeTaskDocument
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k = "molecule"
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task_document_kwargs .update (molecule = ase_task_doc .mol_or_struct )
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- task_document_kwargs .update ({k : ase_task_doc .mol_or_struct , f"meta_{ k } " : ase_task_doc .mol_or_struct })
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+ task_document_kwargs .update (
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+ {k : ase_task_doc .mol_or_struct , f"meta_{ k } " : ase_task_doc .mol_or_struct }
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+ )
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return getattr (meta_class , f"from_{ k } " )(** task_document_kwargs )
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@property
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