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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 #4

Closed lizhiqiang100 closed 2 years ago

lizhiqiang100 commented 2 years ago

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?

robinzyb commented 2 years ago

Hi, I recently refactored the code, and add new plugin for dpdata. you can clone this repository and install. The dpdata plug in will be installed automatically. The format is fmt=cp2kdata/e_f for single point energy and fmt='cp2kdata/md for md output. For the incompatible version problem, is this problem found in dpdata or cp2kdata(this code.)?