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Could you provide the file? |
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Hi, I am currently using deepmd-kit 2.2.1 and dpdata 0.2.16 installed via pypi to generate training data from VASP 5.4.4. OUTCAR. After running command:
data = dpdata.LabeledSystem('OUTCAR', fmt = 'vasp/outcar')
It gave an error message like:
Traceback (most recent call last):
File "", line 1, in
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/system.py", line 175, in init
self.from_fmt(
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/system.py", line 212, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/system.py", line 1064, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/plugins/vasp.py", line 79, in from_labeled_system
) = dpdata.vasp.outcar.get_frames(
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/vasp/outcar.py", line 76, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/vasp/outcar.py", line 174, in analyze_block
info = [float(ss) for ss in tmp_l.split()]
File "/envs/deepmdcpu/lib/python3.10/site-packages/dpdata/vasp/outcar.py", line 174, in
info = [float(ss) for ss in tmp_l.split()]
ValueError: could not convert string to float: '-----------------------------------------------------------------------------------'
I found a discussion that's similar here #275 (comment)
but a bit different. I'm not sure if the problems are similar.
Thanks in advance.
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