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robinzyb / cp2kdata

cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
54 stars 18 forks source link

cp2k version 9.1 #3

Closed lizhiqiang100 closed 2 years ago

lizhiqiang100 commented 2 years ago

Hi yongbin,

I was recently using dpdata to process cp2k data and found that I was getting results with missing atoms. Finally I found that cp2k version 9.1 is partially incompatible. Can you leave your email and I will send you the output file?