IndexError for version 0.2.7 #328
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willphy123
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Please provide your input files to help locate and reproduce the problem. |
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Hi experts,
I found a problem when I try to convert VASP OUTCAR files using these sentences:
import dpdata
import numpy as np
import math
d_outcar = dpdata.LabeledSystem('OUTCAR')
natom = d_outcar['atom_numbs']
Below is the error log. Can you give me advice to get rid of this error?
Thanks
d_outcar = dpdata.LabeledSystem('OUTCAR')
File "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 226, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 252, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1012, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/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 "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/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 "/gpfs/share/home/1601110186/.conda/envs/deepmd/lib/python3.10/site-packages/dpdata/vasp/outcar.py", line 134, in analyze_block
virial[0][2] = tmp_v[5]
IndexError: list index out of range
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