Metadata-Version: 1.1
Name: pycsoap
Version: 0.1.1
Summary: Generation of SOAP descriptors.
Home-page: https://gitlab.com/andrewhuynguyen/pycsoap
Author: Andrew H Nguyen
Author-email: andrewhuynguyen10@gmail.com
License: BSD 3-clause New or Revised License
Description-Content-Type: UNKNOWN
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).
        
        
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: MacOS
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: C
Classifier: Topic :: Scientific/Engineering
