Add kwargs for lammps input

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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Add kwargs for lammps input #43

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Resolves #42

Implemented in the same way as #40, including a minor fix to both to prevent errors if no kwargs dictionary is passed.

Beyond the scope of this PR, but it would likely be useful to convert more (all?) format_lammps_input arguments into interables, e.g. to allow different values for tdamp for different temperatures.

ElliottKasoar commented 1 year ago

Also resolves #9, although we may want more ways to calculate the value we want?