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deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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[BUG] _dpdata cannot recognize the cp2k9.1 output file_ #486

Closed Zhihaoiee closed 1 year ago

Zhihaoiee commented 1 year ago

Summary

I tried to use dpdata.LabeledSystem to deal with a cp2k9.1 output file, but dpdata can hardly recognize the file content. (image)

Version of software: Python 3.10.6 (apt-get) dpdata 0.2.15 (pip)

commands:

import dpdata data = dpdata.LabeledSystem('./out-cp2k', fmt = 'cp2k/aimd_output') data Data Summary Labeled System

Frame Numbers : 0 Atom Numbers : 0 Including Virials : No Element List :

Platform:

Linux version 5.15.90.1-microsoft-standard-WSL2 (oe-user@oe-host) (x86_64-msft-linux-gcc (GCC) 9.3.0, GNU ld (GNU Binutils) 2.34.0.20200220) #1 SMP Fri Jan 27 02:56:13 UTC 2023 Ubuntu 22.04.2 LTS

Steps to Reproduce

Further Information, Files, and Links out-cp2k.zip

Zhihaoiee commented 1 year ago

https://github.com/deepmodeling/dpdata/issues/378 Cp2kData works!

robinzyb commented 1 year ago

Yes, Why did you reopen ?