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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Remove None QE options #58

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Removes nbnd from Quantum Espresso input files by default through changing its default value to None, in combination with removing options keys with values of None.

Values of "none" will still be passed, and nbnd remains an option that can be set via qe_kwargs.

Note: This requires the fix introduced in #43 to prevent errors if no qe_kwargs are passed.