New VASP parser throws exception on one of the encyclopedia test data
This happens on vasp_si_bands_only/OUTCAR
in tests/data/api/enc_public.zip
Traceback (most recent call last):
File "/Users/markus/Documents/Projects/nomad-fairdi/nomad/processing/data.py", line 444, in parsing
self._parser_results, logger=logger)
File "/Users/markus/Documents/Projects/nomad-fairdi/dependencies/parsers/vasp/vaspparser/vasp_parser.py", line 974, in parse
self.parse_configurations()
File "/Users/markus/Documents/Projects/nomad-fairdi/dependencies/parsers/vasp/vaspparser/vasp_parser.py", line 936, in parse_configurations
parse_eigenvalues(n)
File "/Users/markus/Documents/Projects/nomad-fairdi/dependencies/parsers/vasp/vaspparser/vasp_parser.py", line 847, in parse_eigenvalues
eigenvalues = self.parser.get_eigenvalues(n_calc)
File "/Users/markus/Documents/Projects/nomad-fairdi/dependencies/parsers/vasp/vaspparser/vasp_parser.py", line 540, in get_eigenvalues
eigenvalues = np.reshape(eigenvalues, (self.ispin, n_kpts, self.n_bands, 3))
File "<__array_function__ internals>", line 6, in reshape
File "/Users/markus/Documents/Projects/nomad-fairdi/.pyenv/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 299, in reshape
return _wrapfunc(a, 'reshape', newshape, order=order)
File "/Users/markus/Documents/Projects/nomad-fairdi/.pyenv/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 55, in _wrapfunc
return _wrapit(obj, method, *args, **kwds)
File "/Users/markus/Documents/Projects/nomad-fairdi/.pyenv/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 44, in _wrapit
result = getattr(asarray(obj), method)(*args, **kwds)
ValueError: cannot reshape array of size 115200 into shape (1,200,32,3)