[BUG] OUTCAR transformation #347
Description
Bug summary
I encountered an error converting OUTCAR data using DPData
IndexError: list index out of range
DeePMD-kit Version
2.0.4
TensorFlow Version
2.8.2
How did you download the software?
conda
Input Files, Running Commands, Error Log, etc.
Running Commands：
import dpdata
dsys = dpdata.LabeledSystem('OUTCAR')
Error Log：
Traceback (most recent call last):
File "", line 1, in
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 227, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 253, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/system.py", line 1013, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/plugins/vasp.py", line 68, in from_labeled_system
= dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step, ml=ml)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 71, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm, ml)
File "/home/wangchenyang/anaconda3/envs/deepmd/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 134, in analyze_block
virial[0][2] = tmp_v[5]
IndexError: list index out of range
Steps to Reproduce
There is no steps
Further Information, Files, and Links
No response