Metadata-Version: 2.1
Name: kspies
Version: 0.1.1
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(optional for wy and essential for util.eval\_vh)
        
        * Code Ocean
          Our code is uploaded in the Code Ocean for verification without dependencies (Link:TODO)
        
        * Installation
          Using pip:
        
                pip install kspies
        
          Note this downloads compiled Fortran binary directly (compiled on x86\_64 system) and this may not work properly depending on your system.
          If so, re-compile `kspies/kspies_fort.f90` with `f2py`. (See `kspies/compile.sh` for compile command)
          Or you can download directly from our git.
          If you download our source and if the source file `wy.py` is in `/pylibs/kspies/wy.py`, please set `PYTHONPATH` as
        
                export PYTHONPATH="/pylibs:$PYTHONPATH"
        
        
        
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
