[Feature Request] Selective Dynamics not supported in DPGEN

[karvs25]

Summary

Selective Dynamics option in vasp not working in DPGEN

Detailed Description

Hi All,

I am calculating MLFF for Au substrates. Here, I optimized the Au substrate using VASP by fixing the bottom layers of Au. But when I do DPGEN to generate data, I cannot use the Selective Dynamics from VASP. Will this affect my MLFF? If so, is there any way to fix the layer in DPGEN or DeepMD?

Further Information, Files, and Links

No response

[njzjz]

DP-GEN uses LAMMPS for dynamics. Fixing the layer needs to set a customized LAMMPS template.

[wangxuan1586]

[Feature Request] I am using the 'init' function of dpgen to generate some perturbed structures based on my POSCAR. However, my POSCAR requires fixing some bottom-layer atoms, but dpgen displays an error: 'RuntimeError: Unknow poscar style at line 7: Selective dynamics'. How should I resolve this?