SphericalCovariants.get_num_coefficients() incorrect for n_species > 1

[max-veit]

The above-mentioned function does not account for librascal's treatment of species symmetry, i.e. not computing off-diagonal species blocks. It returns a number multiplied by n_species**2 when it should be n_species * (n_species+1)/2.

This looks like a one-liner, but let's keep it on our list.

[max-veit]

Just found #260 , which is related because this issue could also have been found with clearer code.

[boyuan12]

Can I try to work on this issue?

[max-veit]

Sure, just commit your fix to a branch named like bugfix/sc_num_coefficients.

[boyuan12]

@max-veit Can you tell me which file is SphericalCovariants.get_num_coefficients() function located please?

[max-veit]

It's in bindings/rascal/representations/spherical_covariants.py, where SphericalCovariants is defined.