This is a python based Kohn-Sham Inversion Evaluation Software package for use with pySCF.

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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 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
```
For systems not supported by the manylinux wheel, user can run using the python implimentation, or compile the fortran code kspies/kspies_fort.f90 for their system. Example compile commands are detailed in kspies/compile.sh

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Release history Release notifications | RSS feed

1.0.3

Mar 12, 2021

This version

1.0.2

Mar 11, 2021

0.2.0

Dec 16, 2020

0.1.1

Dec 10, 2020

0.1.0

Oct 10, 2020

0.0.1

Sep 8, 2020

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