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src/atomate2/ase/schemas.py

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@@ -234,7 +234,6 @@ class AseStructureTaskDoc(StructureMetadata):
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tags: Optional[list[str]] = Field(None, description="List of tags for the task.")
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class AseMoleculeTaskDoc(MoleculeMetadata):
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"""Document containing information on molecule manipulation using ASE."""
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src/atomate2/forcefields/jobs.py

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@@ -52,7 +52,8 @@ def forcefield_job(method: Callable) -> job:
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This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common
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settings for all forcefield jobs. For example, it ensures that large data objects
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(currently only trajectories) are all stored in the atomate2 data store.
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It also configures the output schema to be a ForceFieldStructureTaskDocument :obj:`.TaskDoc`.
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It also configures the output schema to be a
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ForceFieldStructureTaskDocument :obj:`.TaskDoc`.
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Any makers that return forcefield jobs (not flows) should decorate the
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``make`` method with @forcefield_job. For example:

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