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add or ForceFieldMoleculeTaskDocument in the function descriptions
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@yaoyi92
yaoyi92 committed Mar 7, 2025
1 parent 524f037 commit 4e9f061
Showing 1 changed file with 34 additions and 17 deletions.
51 changes: 34 additions & 17 deletions src/atomate2/forcefields/jobs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,8 @@ def forcefield_job(method: Callable) -> job:
settings for all forcefield jobs. For example, it ensures that large data objects
(currently only trajectories) are all stored in the atomate2 data store.
It also configures the output schema to be a
ForceFieldStructureTaskDocument :obj:`.TaskDoc`.
ForceFieldStructureTaskDocument :obj:`.TaskDoc`. or
ForceFieldMoleculeTaskDocument :obj:`.TaskDoc`.
Any makers that return forcefield jobs (not flows) should decorate the
``make`` method with @forcefield_job. For example:
Expand Down Expand Up @@ -121,7 +122,8 @@ class ForceFieldRelaxMaker(AseRelaxMaker):
tags : list[str] or None
A list of tags for the task.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = "Force field relax"
Expand Down Expand Up @@ -215,7 +217,8 @@ class ForceFieldStaticMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = "Force field static"
Expand Down Expand Up @@ -258,7 +261,8 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.CHGNet} relax"
Expand Down Expand Up @@ -294,7 +298,8 @@ class CHGNetStaticMaker(ForceFieldStaticMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.CHGNet} static"
Expand Down Expand Up @@ -337,7 +342,8 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.M3GNet} relax"
Expand Down Expand Up @@ -375,7 +381,8 @@ class M3GNetStaticMaker(ForceFieldStaticMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.M3GNet} static"
Expand Down Expand Up @@ -418,7 +425,8 @@ class NEPRelaxMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.NEP} relax"
Expand Down Expand Up @@ -454,7 +462,8 @@ class NEPStaticMaker(ForceFieldStaticMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.NEP} static"
Expand Down Expand Up @@ -497,7 +506,8 @@ class NequipRelaxMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.Nequip} relax"
Expand Down Expand Up @@ -532,7 +542,8 @@ class NequipStaticMaker(ForceFieldStaticMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.Nequip} static"
Expand Down Expand Up @@ -579,7 +590,8 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
trained for Matbench Discovery on the MPtrj dataset available at
https://figshare.com/articles/dataset/22715158.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.MACE_MP_0} relax"
Expand Down Expand Up @@ -619,7 +631,8 @@ class MACEStaticMaker(ForceFieldStaticMaker):
trained for Matbench Discovery on the MPtrj dataset available at
https://figshare.com/articles/dataset/22715158.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.MACE_MP_0} static"
Expand Down Expand Up @@ -668,7 +681,8 @@ class SevenNetRelaxMaker(ForceFieldRelaxMaker):
trained for Matbench Discovery on the MPtrj dataset available at
https://figshare.com/articles/dataset/22715158.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.SevenNet} relax"
Expand Down Expand Up @@ -710,7 +724,8 @@ class SevenNetStaticMaker(ForceFieldStaticMaker):
trained for Matbench Discovery on the MPtrj dataset available at
https://figshare.com/articles/dataset/22715158.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.SevenNet} static"
Expand Down Expand Up @@ -750,7 +765,8 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.GAP} relax"
Expand Down Expand Up @@ -786,7 +802,8 @@ class GAPStaticMaker(ForceFieldStaticMaker):
calculator_kwargs : dict
Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs : dict (deprecated)
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`.
Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
:obj: `ForceFieldMoleculeTaskDocument`.
"""

name: str = f"{MLFF.GAP} static"
Expand Down

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