Metadata-Version: 2.1
Name: kspies
Version: 1.0.2
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
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: Unix
Classifier: Development Status :: 4 - Beta
Requires-Python: >=3.6
Description-Content-Type: text/markdown

# 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 can compile `kspies/kspies_fort.f90` to utilize much faster Fortran subroutine for `wy` and `util`.
  Example compile command is introduced in `kspies/compile.sh`


