FODLego

Name	FODLego JSON
Version	0.3.11 JSON
	download
home_page	None
Summary	This package creates initial FODs for molecules with atoms up to the third row in th periodic table.
upload_time	2024-10-29 05:22:15
maintainer	None
docs_url	None
author	None
requires_python	>=3.8
license	None
keywords	dft flosic fods fermi-lowdin sic sie self-interaction
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # 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
            

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    "description": "# FODLego\nThis program is meant to predict the FOD Positions of molecules for use in \nFLOSIC calculations.\n\n## Implementation Description:\nCurrently the bond orders are being predicted using RD Kit. The Bonding FODs \n(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 \nrules.\n\n## Prerequisites:\nIn order to run, please install the following packages in python \n\n```\n$pip install rdkit scipy\n```\n\n# Contact:\nPlease contact me at my university email ville2a@cmich.edu",
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