dpdata
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[Feature Request] We need another `LabeledSystem` input and output format, such as extxyz
Summary
We wanna transform a training set stored by deepmd/raw
and deepmd/npy
format to another format which can be parsed by ASE or Ovito. and we need Energy/Force label in the same time.
We've tried all output in dpdata, but there're no another output for LabeledSystem
valid but only deepmd/npy
and deepmd/raw
, only system without label can be output in xyz format and another format which only include coordinates, but not label information.
I do consider that dpdata need another io-format for LabeledSystem
(not just read-in, but alos write-out),
Extxyz format is a widely used LabeledSystem
and MultiSystems
format, which I do think dpdata should include
Detailed Description
extxyz format information: https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz
Further Information, Files, and Links
ABACUS MD_dump file and another trajectory output will also transform to extxyz format, see https://github.com/deepmodeling/abacus-develop/issues/5022