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robinzyb / cp2kdata

cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
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ask for help when using cp2kdata #11

Closed DM0815 closed 1 year ago

DM0815 commented 1 year ago

I meet some questions, when I use cp2kdata, in my file ,there is no force,only energy. but the code cannot load it ,and remind it 'Cp2kOutput' object has no attribute 'energies_list', in the directoty, there are enter, two xyz files in it. output.zip

robinzyb commented 1 year ago

Could you show me how you use the code? The -frc-1.xyz file will be necessary for the cp2kdata parser

robinzyb commented 1 year ago

I will close this issue in two days if it is no longer active. Please reopen it if the bug can be reproduced