Generation of SOAP descriptors.
Project description
# pycsoap
## example
```
from ase.io import read
from pycsoap.soaplite import SOAP
gb1 =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).
## example
```
from ase.io import read
from pycsoap.soaplite import SOAP
gb1 =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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