Will dpdata support LASP arc-format and MS-car format file? #447
QuantumMisaka
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I already have lots of DFT dataset stored by .arc format file. generated by LASP method by using VASP to labeled.
The example of structure file
allstr.arcand corresponding force and stress fileallfor.arcare below:arcfile_example.tar.gz
And I desired to transfer it to
LabeledSystemformat indpdata. and use it in DeePMDAlso, a single
allstr.arcfile can be transfer toSystemformat.which can be easily exported from Materials $tudio , and is also
LASPoutput file.A simple way is to transfer
allstr.arcandallfor.arcdata toOUTCARformat. and then usedpdatabut I think the best way is to add support to this
arcfile indpdataIf supported, it will be an easy way to use "Surface Stochastic Walking" method by LASP to generate dataset for DeePMD.
I already have the will to do it. However, while I'm familiar in treating
allstr.arcandallfor.arcby using single python script, I'm not very familiar withdpdata. So I'd like to have some discussion about the support and it's coding, Thanks!Beta Was this translation helpful? Give feedback.
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