dynsight.soap

SOAP package.

Functions

fill_soap_vector_from_dscribe	Return the SOAP power spectrum from dscribe results.
normalize_soap	Returns the SOAP spectra normalized to unitary length.
saponify_trajectory	Calculate the SOAP fingerprints for each atom in a MDA universe.
soap_distance	Computes the Kernel SOAP distance between two SOAP spectra.
timesoap	Performs the 'timeSOAP' analysis on the given SOAP trajectory.