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Update doc: adding metadata to flow #638

Merged
merged 10 commits into from
Jan 10, 2024
8 changes: 8 additions & 0 deletions docs/user/fireworks.md
Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,14 @@ mgo_structure = Structure(
# make a band structure flow to optimise the structure and obtain the band structure
bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure)

# (Optional) add metadata to the flow task document.
# Could be useful to filter specific results from the database.
# For e.g., adding material project ID for the compound, use following lines
bandstructure_flow.update_maker_kwargs(
{"_set": {"task_document_kwargs->additional_fields": {"mp_id": "mp-xxx"}}},
dict_mod=True,
)

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# convert the flow to a fireworks WorkFlow object
wf = flow_to_workflow(bandstructure_flow)

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