Metadata-Version: 2.4
Name: rgmol
Version: 0.1.2.5
Summary: Visualization and computation of various chemical properties from DFT softwares. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT.
Author-email: Rémi Grincourt <remi.grincourt@ens-lyon.fr>
License: MIT License
        
        Copyright (c) 2024 re-gr
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Repository, https://github.com/re-gr/rgmol
Project-URL: Documentation, https://re-gr.github.io/re-gr/rgmol_wiki
Keywords: molecule,representation,dft,cdft,visualization,chemistry
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: periodictable
Requires-Dist: pyvista

<h1 align="center">
rgmol v0.1.2.5
</h1>

rgmol is a python package that intends to offer calculations and visualizations of molecular properties.
Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT.

- **Github :** https://github.com/re-gr/rgmol
- **Documentation :** https://re-gr.github.io/rgmol_wiki/

Installation :

	pip install rgmol

## Getting Started

An example script can be found in "rgmol/example_script.py"

A detailed tutorial can be found in the documentation.

## Depedencies

	numpy
	scipy
   	periodictable
	pyvista

## Contact

Email : [Rg](mailto:remi.grincourt@ens-lyon.fr)


