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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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ibrav > 1 not supported yet. #408

Open francescomambretti opened 1 year ago

francescomambretti commented 1 year ago

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

wanghan-iapcm commented 1 year ago

Hello,

You are not doing anything wrong, dpdata by far does not support the cases ibrav > 1. please see https://github.com/deepmodeling/dpdata/blob/2e148f2e276444b64ff059ea967c6fd7c3df2344/dpdata/qe/scf.py#L30-L52

We are not expert in the QE package and the definition of ibrav is very complicated, so we are not confident in implementing the cases by ourselves. If you are willing to contribute, it is definitely welcome.

francescomambretti commented 1 year ago

Hi, thanks for the reply. I have also just started with QE, so I am afraid that my contribution could be really poor, for the moment. I have managed to accomplish the task I want with some bash code. Thanks again

wanghan-iapcm commented 1 year ago

I will keep this issue OPEN so anyone is able to contribute will see it.