Shuffle XYZ

[chejunwei2]

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]

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]

thank you very much.