SOAP_sparse=True about dscribe HOT 2 CLOSED

Hi @mansoure37!

There is probably some piece of code missing in your example. Could you post a full script that I could run to reproduce the error? If I try to run something like this:

from ase.build import molecule
from dscribe.descriptors import SOAP

water = molecule("H2O")
soap = SOAP(
    species=["H", "O"],
    r_cut=6.0,
    n_max=8,
    l_max=6,
    sparse=True
)
soap_water = soap.create(water)
print(type(soap_water))  # <class 'sparse._coo.core.COO'>

I don't see any errors. Maybe you are doing some calculation with the output vector or feeding it into a ML model that does not support sparse algebra...?

from dscribe.

Closing as stale.

from dscribe.