add_metadata_to_flow#

atomate2.vasp.powerups.add_metadata_to_flow(flow, additional_fields, class_filter=BaseVaspMaker)[source]#

Return the VASP flow with additional field(metadata) to the task doc.

This allows adding metadata to the task-docs, could be useful to query results from DB.

Parameters:

  • flow (Flow) – The flow to which to add metadata.

  • additional_fields (dict) – A dict with metadata.

  • class_filter (.BaseVaspMaker) – The Maker to which additional metadata needs to be added

Returns:

Flow with added metadata to the task-doc.

Return type:

Flow