deepmodeling / deepmodeling/dpdata

ibrav > 1 not supported yet.

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#408 3 comments 1 reaction 1 assignee Assigned to @Copilot View on GitHub
feature request qe
Dominant language
Python
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Description

Dear developers/users, I am facing an issue while using dpdata on Quantum Espresso files.
I have scf0.in and scf0.out files in the same folder of my Python script with dpdata commands. More in detail, my script is a two-line code:
import dpdata
dataset = dpdata.LabeledSystem('./scf0.out',fmt='qe/pw/scf')

when I execute it, the following message is printed:
ibrav > 1 not supported yet.

In fact ibrav=8 in my input: is it forbidden? Am I doing anything wrong?

Thanks, best regards

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