Metadata-Version: 2.3
Name: FODLego
Version: 0.3.9
Summary: This package creates initial FODs for molecules with atoms up to the third row in th periodic table.
Project-URL: Homepage, https://github.com/nerffan1/FODLego
Project-URL: Issues, https://github.com/nerffan1/FODLego/issues
Project-URL: Documentation, https://nerffan1.github.io/FLOSICDOC/Reference/Generation.html
Project-URL: Website, https://www.flosic.org/
Author-email: Angel-Emilio Villegas Sanchez <ville2a@cmich.edu>
License-File: LICENSE
Keywords: DFT,FLOSIC,FODs,Fermi-Lowdin,SIC,SIE,self-interaction
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.8
Requires-Dist: rdkit
Description-Content-Type: text/markdown

# FODLego
This program is meant to predict the FOD Positions of molecules for use in 
FLOSIC calculations.

## Implementation Description:
Currently the bond orders are being predicted using RD Kit. The Bonding FODs 
(BFODs) and Free FODs (FFODs) are selected based of monoatomic calculations and based of the placement of BFODs. A few rules are based of empirical 
rules.

## Prerequisites:
In order to run, please install the following packages in python 

```
$pip install rdkit scipy
```

# Contact:
Please contact me at my university email ville2a@cmich.edu