585c528dade20154da38b06eaea8e53efb0a0d25,examples/soap.py,,,#,3

Before Change

// Creating multiple descriptors in parallel
from dscribe.utils import batch_create

molecule_lst = [water, methanol]
batch = batch_create(average_soap, molecule_lst, n_proc=1)

print(batch.shape)

After Change

print(soap_water.shape)

// Create output for multiple system
samples = [molecule("H2O"), molecule("NO2"), molecule("CO2")]
positions = [[0], [1, 2], [1, 2]]
coulomb_matrices = soap.create(samples, positions)            // Serial
coulomb_matrices = soap.create(samples, positions, n_jobs=2)  // Parallel

// Lets change the SOAP setup and see how features change
minimal_soap = SOAP(species=atomic_numbers, rcut=rcut, nmax=2, lmax=0)

Instances