brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

https://gpumd.org/dev

GNU General Public License v3.0

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Header needs update in the dipole moment example file #558

Closed naik-aakash closed 8 months ago

naik-aakash commented 8 months ago

Summary

Currently, the example file for the trained dipole moment model is not up to date to match recent changes in nep.

The header in the `nep.txt` file should be rewritten as nep4 6 H C N O S Cl -> nep4_dipole 6 H C N O S Cl.

This leads to errors when using nep model in ASE as calculator. Specifically PropertyNotImplementedError: dipole property not implemented

Steps to reproduce the error

Follow the tutorial here for calculating the dipole moments using example model files from this repository.

erhart1 commented 8 months ago

@naik-aakash this appears to be an issue in the calorine rather than gpumd. Can you post the issue there?

naik-aakash commented 8 months ago

Hi @erhart1, I did report it first there, but as per one of the developer, its due to headers in nep.txt being not up to date in the example file here.

erhart1 commented 8 months ago

My bad. You are correct

brucefan1983 commented 8 months ago

Yes, will update those files.

brucefan1983 commented 8 months ago

I have done it in this PR: https://github.com/brucefan1983/GPUMD/pull/559

naik-aakash commented 8 months ago

Thanks @brucefan1983 ! Will close this issue then :smiley: