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bigd4 / PyNEP

A python interface of NEP
MIT License
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Shuffle XYZ #23

Open chejunwei2 opened 6 months ago

chejunwei2 commented 6 months ago

Dear developer, I would like to ask for your help. In the Shuffle XYZ example, the dataset is read from a "train.in" file. I already have a dataset in exyz format, how can I convert it to "train.in" format? Is it possible to read a dataset in exyz format directly? If it is possible, how do I modify the script? Thank you very much.

bigd4 commented 6 months ago

train.in is the old format of NEP and now the default format of NEP is exyz. If you have exyz, you have no need to convert it to "train.in" format.

chejunwei2 commented 6 months ago

thank you very much.