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 error message for missing input.data #7

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

If n2p2_prepare.sh (created by controller.write_n2p2_scripts) is run without an input.data file present, it can produce unhelpful and misleading errors, such as referring to input.nn being missing.

Adding a check that the file is present before attempting to prepare the data would allow a more helpful error to be generated.