deepmodeling/dpdata

Can not print virial information by using CP2K(2022.2 version)

Closed this issue · 2 comments

smc-lucky commented

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

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

smc-lucky commented

The issue have solved, Thank you so much!