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deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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Can not print virial information by using CP2K(2022.2 version) #602

Closed smc-lucky closed 3 months ago

smc-lucky commented 5 months ago

Bug summary

problem:

  1. When I use CP2K (2022.2 version) to calculate single point calculate, but dpdata can not extract Virial information.
  2. When I use CP2K (2022.2 version) to calculate AIMD, but dpdata can not extract data information.

The input and output files are attached. I hope that the developer help me solve the problem. Thank you so much.

dpdata Version

0.2.17

Input Files, Running Commands, Error Log, etc.

issue-cp2k-2022.zip

robinzyb commented 5 months ago

please pip install the updated cp2kdata package. This problem is fixed by PR https://github.com/robinzyb/cp2kdata/pull/38 If everything works fine, please close this issue.

smc-lucky commented 3 months ago

The issue have solved, Thank you so much!