dynsight.utilities.load_or_compute_soap

dynsight.utilities.load_or_compute_soap(trj, r_cut, n_max, l_max, selection='all', centers='all', respect_pbc=True, n_core=1, soap_path=None)

Load or compute SOAP.

If a valid path to a .json file with a SOAP Insight is provided, that Insight is loaded and returned. Otherwise, the Insight is computed from the Trj.

Returns:

Insight object containing SOAP descriptors.

Parameters:

• trj (Trj)

• r_cut (float)

• n_max (int)

• l_max (int)

• selection (str)

• centers (str)

• respect_pbc (bool)

• n_core (int)

• soap_path (Path | None)

Return type:

Insight