add_metadata_to_flow¶

atomate2.common.powerups.add_metadata_to_flow(flow, additional_fields, class_filter)[source]¶

Add additional metadata fields to task documents in a flow.

This function updates the task document kwargs for jobs in the flow, allowing metadata to be added for easier querying of results from a database.

This function does not add metadata to the job themselves, only to the output generated upon job completion.

Parameters:

flow (Flow) – The jobflow Flow object to modify.
additional_fields (dict) – Dictionary containing metadata fields and their values to add to task documents.
class_filter (type[Maker]) – The Maker class type to which additional metadata should be added. Only jobs created by this Maker type will be modified.

Returns:

The modified flow with added metadata in the task documents.

Return type:

Flow

Examples

>>> from atomate2.vasp.flows.core import RelaxBandStructureMaker
>>> flow = RelaxBandStructureMaker().make(structure)
>>> metadata = {"project": "battery_materials", "version": "2.0"}
>>> flow = add_metadata_to_flow(flow, metadata, RelaxBandStructureMaker)