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[BUG] additional information added when converting from abacus/stru to lammps

Open OutisLi opened this issue 4 months ago • 0 comments

Bug summary

When STRU contains below info:

Image

dpdata Version

latest

Input Files, Running Commands, Error Log, etc.

Error:

Image

Steps to Reproduce

By using commands below to convert to lammps format, addition info will be added, but lammps will not recognise this:

import dpdata

stru = dpdata.System("dpgen2/lcao_effi/assets/start_stru/SiC_3C_3x3x3", fmt="abacus/stru")
lmp = stru.to(fmt='lammps/lmp', file_name="SiC_3C_3x3x3.lmp")

Further Information, Files, and Links

No response

OutisLi avatar Aug 30 '25 08:08 OutisLi