[BUG] _dpdata cannot recognize the cp2k9.1 output file_
Zhihaoiee opened this issue · 2 comments
Zhihaoiee commented
Summary
I tried to use dpdata.LabeledSystem to deal with a cp2k9.1 output file, but dpdata can hardly recognize the file content.
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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
https://github.com/deepmodeling/dpdata/issues/378
Cp2kData works!
robinzyb commented
Yes, Why did you reopen ?