From b01ded5fdb7f625b3501ab0f89d25f01247d678c Mon Sep 17 00:00:00 2001 From: Yi Yao Date: Tue, 18 Feb 2025 11:27:19 -0600 Subject: [PATCH] update docstring --- src/atomate2/forcefields/schemas.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/atomate2/forcefields/schemas.py b/src/atomate2/forcefields/schemas.py index 50f5ef585..21e14442f 100644 --- a/src/atomate2/forcefields/schemas.py +++ b/src/atomate2/forcefields/schemas.py @@ -169,7 +169,7 @@ def from_ase_compatible_result_forcefield( tags: list[str] | None = None, **task_document_kwargs, ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument: - """Create an AseTaskDoc for a task that has ASE-compatible outputs. + """Create an ForceField output for a task that has ASE-compatible outputs. Parameters ---------- @@ -240,14 +240,15 @@ def from_ase_compatible_result_forcefield( def from_ase_task_doc( cls, ase_task_doc: AseTaskDoc, **task_document_kwargs ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument: - """Create an AseStructureTaskDoc for a task that has ASE-compatible outputs. + """Create an ForceField output for a task that has ASE-compatible outputs. Parameters ---------- ase_task_doc : AseTaskDoc Task doc for the calculation task_document_kwargs : dict - Additional keyword args passed to :obj:`.AseStructureTaskDoc()`. + Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` + or `.ForceFieldMoleculeTaskDocument()`. """ task_document_kwargs.update( {k: getattr(ase_task_doc, k) for k in _task_doc_translation_keys},