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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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Controller n2p2 write #3

Open dave452 opened 1 year ago

dave452 commented 1 year ago

Minor changes to make reading xyz files work more generally.

I think this PR contains code from the other pull request. Should probably change some of the code to work as an option of the old code.

ElliottKasoar commented 1 year ago

Note before merging: some changes shared with #2 and will be removed after rebasing

ElliottKasoar commented 1 year ago

Could you expand on the different types of input .xyz files, and how your changes fit in to the workflows?

I think some updates are needed, e.g. scripts/cp2k.ipybn and cp2k_input/template.inp (I get KeyError: 'basis_set' when calling write_cp2k(), which I think comes from template.inp). There may be other files that need similar updates.