Metadata-Version: 2.1
Name: kspies
Version: 0.2.0
Summary: This is a python based Kohn-Sham Inversion Evaluation Software package for use with pySCF.
Home-page: https://ssnam92.github.io/KSPies/
Author: Seungsoo Nam,  Ryan J. McCarty, Hansol Park, Eunji Sim
Author-email: skaclitz@yonsei.ac.kr
License: UNKNOWN
Description: # KSPies
        Kohn-Sham Python-based inversion Evaluation Software
        
        Documentaiton: https://ssnam92.github.io/KSPies/index.html
        DOI for Code: https://doi.org/10.25351/V3.KS-PIES.2020
        
        This package simplifies evaluating Kohn-Sham inversion potentials and densities for use in the quantum chemistry.
        In addition to documentation of the scientific code, this site includes information on installation, setup, use, and examples of use to equip quantum chemists and physicists with this useful toolkit. 
        Please let us know if you have further questions, suggestions, or ideas.
        
        Installation
        ------------
        * Prerequisites
            - Python 3.6 or higher
            - Numpy 1.8.0 or higher
            - Scipy 1.4.1 or higher
            - PySCF 1.6.6 or higher
            - LAPACK(for Fortran)
        
        * Code Ocean
          Our code is uploaded in the Code Ocean for verification without dependencies (Link:TODO)
        
        * Installation
          Using pip:
        
                pip install kspies
        
          Note this does not downloads compiled Fortran binary directly.
          User may compile `kspies/kspies_fort.f90` to utilize much faster subroutine for `wy` and `util`.
          Example compile command ins introduced in `kspies/compile.sh`
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 4 - Beta
Requires-Python: >=3.6
Description-Content-Type: text/markdown
