assertionerror when dpdata read vasp/outcar #285
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Have you recorded force in our OUTCAR? |
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data = dpdata.LabeledSystem('OUTCAR',fmt = 'vasp/outcar')
Traceback (most recent call last):
File "", line 1, in
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/system.py", line 881, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/system.py", line 127, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/system.py", line 888, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/plugins/vasp.py", line 67, in from_labeled_system
= dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step)
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/vasp/outcar.py", line 69, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm)
File "/home/gsh/.local/lib/python3.8/site-packages/dpdata/vasp/outcar.py", line 105, in analyze_block
assert((force is not None) and len(coord) > 0 and len(cell) > 0)
AssertionError
OUTCAR.zip
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