I want to insert historic VASP runs currently in the form of raw directories into my database.
Does JobFlow or atomate2 provide any automated backfill utilities? The drones are lovely parsers, but I just want to check that I’m not writing anything redundant.
Kat found it. store.update(drone.assimilate(), key=‘output’)
However, this does not include metadata and index. which could a problem
I’ve put together a very simple script on my own fork of atomate2 to assimilate legacy VASP run directories and feed them to a database defined in jobflow.yaml.
I am aiming to improve it as time goes on, but hope to keep it very simple with no added dependencies.