[BUG]Function make_abacus_scf_stru() has no magnetic moment determination.

[metaliuyong]

Bug summary

The line 270 of code dpgen/generator/lib/abacus_scf.py sets the magnetic moment line lin the STRU file to 0 in any case, even if the configuration set in ”sys_configs“ to generate md trajectory at 01.model_devi stage has nonzero magnetic moment. This will result in first-principle calculations at the 02.fp stage without spin polarization turned on or without a correct initial magnetic moment. It is hoped that developers can add a determination of the magnetic moment to generate STRU files.

DP-GEN Version

0.12.0

Platform, Python Version, Remote Platform, etc

No response

Input Files, Running Commands, Error Log, etc.

Steps to Reproduce

dpgen run run_param.json machine.json

Further Information, Files, and Links

No response

[kaiqi-wang]

I meet the same situation and in my opinion, this is not a bug, magnetic should not be consindered in this.