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).
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
pycsoap-0.1.2.tar.gz
(50.1 kB
view hashes)
Built Distributions
Close
Hashes for pycsoap-0.1.2-cp36-cp36m-macosx_10_13_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 58f7b162b52f726ee334e4e02c5d0dd2aef681362f780e8f4ccf52fe46894f79 |
|
| MD5 | b05d871d12c14c60d6313487a0cb7094 |
|
| BLAKE2b-256 | a1bb566833ef3053badaa446cc7aff33f922ee5268444b7ae54c88f49fbd2a27 |
Close
Hashes for pycsoap-0.1.2-cp27-cp27m-macosx_10_13_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 1008c93514824c34ed0972dfeac75d32e439d96967b20f72e73211e6898bfda0 |
|
| MD5 | b138996e581546af04ee815640afa65e |
|
| BLAKE2b-256 | 9067894e19c7ffa8a08ebd9b6c1585845a2704fe489d84cec9dfaa773ffa27e4 |
