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.arc
and corresponding force and stress fileallfor.arc
are below:arcfile_example.tar.gz
And I desired to transfer it to
LabeledSystem
format indpdata
. and use it in DeePMDAlso, a single
allstr.arc
file can be transfer toSystem
format.which can be easily exported from Materials $tudio , and is also
LASP
output file.A simple way is to transfer
allstr.arc
andallfor.arc
data toOUTCAR
format. and then usedpdata
but I think the best way is to add support to this
arc
file indpdata
If 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.arc
andallfor.arc
by 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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