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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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pair_coeff unchangable through write_extrapolations_lammps_script #9

Closed dave452 closed 1 year ago

dave452 commented 2 years ago

The variable pair_coeff, which corresponds to the cutoff radius of the nnp, cannot be changed when using the function write_extrapolations_lammps_script. We need to either make the system read the cutoff and add it to the lammps input file or add an additional input variable.

ElliottKasoar commented 1 year ago

Fixed by #43