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lines changed Original file line number Diff line number Diff line change 16
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from atomate2 .ase .jobs import AseRelaxMaker
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from atomate2 .forcefields import MLFF , _get_formatted_ff_name
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from atomate2 .forcefields .schemas import (
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- ForceFieldMoleculeTaskDocument ,
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- ForceFieldStructureTaskDocument ,
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+ ForceFieldMoleculeTaskDocument ,
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+ ForceFieldStructureTaskDocument ,
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ForceFieldTaskDocument ,
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)
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from atomate2 .forcefields .utils import ase_calculator , revert_default_dtype
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_FORCEFIELD_DATA_OBJECTS ,
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)
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from atomate2 .forcefields .schemas import (
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- ForceFieldMoleculeTaskDocument ,
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- ForceFieldStructureTaskDocument ,
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+ ForceFieldMoleculeTaskDocument ,
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+ ForceFieldStructureTaskDocument ,
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ForceFieldTaskDocument ,
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)
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from atomate2 .forcefields .utils import ase_calculator , revert_default_dtype
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from pymatgen .core import Structure , Molecule
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from atomate2 .ase .schemas import (
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- AseMoleculeTaskDoc ,
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- AseObject ,
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- AseResult ,
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- AseStructureTaskDoc ,
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+ AseMoleculeTaskDoc ,
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+ AseObject ,
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+ AseResult ,
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+ AseStructureTaskDoc ,
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AseTaskDoc ,
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_task_doc_translation_keys ,
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)
@@ -74,12 +74,12 @@ class ForceFieldStructureTaskDocument(AseStructureTaskDoc):
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),
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)
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-
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@property
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def forcefield_objects (self ) -> Optional [dict [AseObject , Any ]]:
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"""Alias `objects` attr for backwards compatibility."""
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return self .objects
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+
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class ForceFieldMoleculeTaskDocument (AseMoleculeTaskDoc ):
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"""Document containing information on structure manipulation using a force field."""
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@@ -116,6 +116,7 @@ def forcefield_objects(self) -> Optional[dict[AseObject, Any]]:
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"""Alias `objects` attr for backwards compatibility."""
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return self .objects
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+
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class ForceFieldTaskDocument (AseTaskDoc ):
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"""Document containing information on structure manipulation using a force field."""
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