pycsoap 0.1.2
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Description:
pycsoap 0.1.2
# pycsoap## example```from ase.io import readfrom pycsoap.soaplite import SOAPgb1 =read('/Users/andrewhuynguyen/Desktop/gb0011039001.xyz')soap_desc = SOAP(atomic_numbers=[26], rcut=5, nmax=9, lmax=9)input_soap=soap_desc.create(gb1)input_soap````input_soap` will return a matrix MxN (M is the number of atoms in the cell and N is based on rcut, nmax, and lmax).
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