Allow QE kwargs from prepare_qe

stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials

BSD 3-Clause "New" or "Revised" License

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Allow QE kwargs from prepare_qe #40

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Resolves #39

Allows an an additional dictionary to be passed to controller.prepare_qe, to essentially allow two sets of kwargs, preventing the issues described above.