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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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- ForceFieldStructureTaskDocument ,
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ForceFieldMoleculeTaskDocument ,
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- ForceFieldTaskDocument
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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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- 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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- AseMoleculeTaskDoc ,
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AseStructureTaskDoc ,
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AseTaskDoc ,
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_task_doc_translation_keys ,
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