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[BUG] not support formats otherwise POSCAR when using shuffle_poscar

Open cherushui opened this issue 1 year ago • 0 comments

Bug summary

not support formats otherwise POSCAR when using shuffle_poscar

when running dpgen run, an error occured with "abacus/stru" format as sys_configs

nohup: ignoring input
INFO:dpgen:-------------------------iter.000000 task 03--------------------------
Traceback (most recent call last):
  File "/opt/mamba/bin/dpgen", line 8, in <module>
    sys.exit(main())
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
    args.func(args)
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/generator/run.py", line 5411, in gen_run
    run_iter(args.PARAM, args.MACHINE)
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/generator/run.py", line 4748, in run_iter
    cont = make_model_devi(ii, jdata, mdata)
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/generator/run.py", line 1216, in make_model_devi
    poscar_shuffle(
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/generator/run.py", line 203, in poscar_shuffle
    numb_atoms = poscar_natoms(lines)
  File "/opt/mamba/lib/python3.10/site-packages/dpgen/generator/run.py", line 196, in poscar_natoms
    numb_atoms += int(ii)
ValueError: invalid literal for int() with base 10: 'LATTICE_CONSTANT'

I've checked the poscar_natoms func in dpgen/generator/run.py, and I think only a fixed POSCAR for vasp are supported

def poscar_natoms(lines):
    numb_atoms = 0
    for ii in lines[6].split():
        numb_atoms += int(ii)
    return numb_atoms

when set "shuffle_poscar": false, dpgen can run normally.

DP-GEN Version

0.12.0

Platform, Python Version, Remote Platform, etc

  • Ubuntu 20.04 LTS (in Bohrium),
  • python: 3.10.6

Input Files, Running Commands, Error Log, etc.

run_param.json

Steps to Reproduce

running dpgen run run_param.json machine.json

Further Information, Files, and Links

No response

cherushui avatar Jun 18 '24 10:06 cherushui