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I encountered a problem when converting an ABACUS structure file (stru) to a LAMMPS format (lmp) using dpdata. The resulting lmp file contains an invalid box definition, where zlo is greater than zhi. This causes abortion in the model_devi step in DP-Gen, which depends on LAMMPS to execute.
I'm not sure if this is a bug. Thank you for your attention.
Bug summary
I encountered a problem when converting an ABACUS structure file (stru) to a LAMMPS format (lmp) using dpdata. The resulting lmp file contains an invalid box definition, where zlo is greater than zhi. This causes abortion in the model_devi step in DP-Gen, which depends on LAMMPS to execute.
I'm not sure if this is a bug. Thank you for your attention.
dpdata Version
dpdata v0.2.18
Input Files, Running Commands, Error Log, etc.
Input files: STRU, stru_to_lmp.py STRU.txt, stru_to_lmp.txt
Running Command: python3 stru_to_lmp.py
Output file: conf.lmp conf.txt
Error Log(in DP-Gen): init.err init.txt
Problem Details
zlo: -8.5312811800
zhi: 0.0000000000
This configuration is incorrect since zhi should always be greater than zlo.
Steps to Reproduce
to convert an ABACUS stru file STRU.txt to LAMMPS lmp format.
Further Information, Files, and Links
No response
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