Add write/execute commands for nnp-atomenv

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 write/execute commands for nnp-atomenv #47

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

nnp-atomenv is required to be run for Decomposer to be used, but we do not currently have script writing functions similar to write_n2p2_scripts to create the required batch submission script. This could be added to the start of data_pruning.ipynb