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add from_ase_task_doc func back in ase/schemas.py
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src/atomate2/ase/schemas.py

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@@ -233,6 +233,27 @@ class AseStructureTaskDoc(StructureMetadata):
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tags: Optional[list[str]] = Field(None, description="List of tags for the task.")
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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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) -> AseStructureTaskDoc:
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"""Create an AseStructureTaskDoc for a task that has ASE-compatible outputs.
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Parameters
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----------
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ase_task_doc : AseTaskDoc
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Task doc for the calculation
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task_document_kwargs : dict
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Additional keyword args passed to :obj:`.AseStructureTaskDoc()`.
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"""
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task_document_kwargs.update(
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{k: getattr(ase_task_doc, k) for k in _task_doc_translation_keys},
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structure=ase_task_doc.mol_or_struct,
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)
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return cls.from_structure(
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meta_structure=ase_task_doc.mol_or_struct, **task_document_kwargs
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)
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class AseMoleculeTaskDoc(MoleculeMetadata):
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"""Document containing information on molecule manipulation using ASE."""

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