deepmodeling / deepmodeling/dpdata
ibrav > 1 not supported yet.
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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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