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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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Update CP2K scripts #61

Open ElliottKasoar opened 1 year ago

ElliottKasoar commented 1 year ago

write_cp2k needs updating to fix various issues and/or enable different template settings.

See #3 and the template_file_fix branch for a working, but incomplete, solution.