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[BUG] not support formats otherwise POSCAR when using shuffle_poscar
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.
Steps to Reproduce
running dpgen run run_param.json machine.json
Further Information, Files, and Links
No response