Using the dpdata package to process the OUTCAR file of VASP (machine learnning) package

[Taixi-Feng]

//Traceback (most recent call last):
File "", line 1, in
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 281, in init
self.from_fmt(
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 318, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/system.py", line 1162, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/plugins/vasp.py", line 79, in from_labeled_system
) = dpdata.vasp.outcar.get_frames(
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 76, in get_frames
coord, cell, energy, force, virial, is_converge = analyze_block(
File "/media/soft/anaconda3/lib/python3.9/site-packages/dpdata/vasp/outcar.py", line 145, in analyze_block
assert (force is not None) and len(coord) > 0 and len(cell) > 0
AssertionError
``

[PolyuWeldingSpock]

HI,

Do you mean the OUTCAR was generated from MLFF implemented in VASP?