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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Unable to change QE options via prepare_qe #39

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Although controller.write_qe_input allows kwargs to change QE settings, the typical access to this function is via controller.prepare_qe, which does not pass its kwargs to write_qe_input.

kwargs cannot be passed directly to write_qe_input in prepare_qe because both write_qe_input and slurm_input.format_slurm_input (which is called later) individually validate any keywords passed.