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Description
Expected behavior
When providing an empty frames list to a SOAP representation the method get_feature
method should raise a ValueError
.
Actual behavior
The kernel quits with a segmentation fault.
Code to reproduce the behavior
from rascal.representations import SphericalInvariants as SOAP
hypers = dict(soap_type='PowerSpectrum',
interaction_cutoff=3.5,
max_radial=6,
max_angular=6,
gaussian_sigma_type='Constant',
gaussian_sigma_constant=0.4,
cutoff_smooth_width=0.5)
frames = []
soap = SOAP(**hypers)
soap_rep = soap.transform(frames)
soap_rep.get_features(soap)