help-how to prepare data from CP2K molecular dynamics dataset

[chandagsin]

Dear Developers,

I want to convert my CP2K MD dataset to a DeePMD readable format. I have .out file that records energies, cell sizes etc. but not the coordinates of each frame, and .xyz file that records the coordinates and energies. I have tried
data = dpdata.LabeledSystem('xxx.out', fmt = 'cp2k/output')
data = dpdata.LabeledSystem('xxx.out', fmt = 'cp2k/aimd_output')
data = dpdata.LabeledSystem('xxx.xyz', fmt = 'cp2k/quip/gap/xyz')

none of them works...What command should I type in?
Thanks,
chandagsin

[PolyuWeldingSpock]

Hi,
what cp2k version do you use?

[robinzyb]

Use cp2kdata plugin instead. If this disscussion is not active any more I will close it tomorrow