Metadata-Version: 2.4
Name: LeoX
Version: 0.9.1
Summary: Tools for simulations
Author-email: Leonardo Evaristo de Sousa <ledso@dtu.dk>
License: MIT License
        
        Copyright (c) 2021 Leonardo Evaristo de Sousa
        
        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: Homepage, https://github.com/LeonardoESousa/LeoX
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy<2.0
Requires-Dist: pandas<2.0
Requires-Dist: scipy
Requires-Dist: joblib
Requires-Dist: requests
Dynamic: license-file

﻿# LeoX - Light emission and exciton diffusion in organic molecules 

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A package for absorption and fluorescence spectrum simulations using the nuclear ensemble method along with TD(A)-DFT. Estimation of singlet exciton properties (Förster radius, lifetime, diffusion length). Long-range separation parameter tuning. Stochastic conformational search.  Interfaces with the Gaussian (09 or 16) package.


Table of Contents
=================
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* [Cite as:](#cite-as)
* [What does this program do?](#what-does-this-program-do)
* [What is necessary to use it?](#what-is-necessary-to-use-it)
* [How to install it?](#how-to-install-it)
   
<!--te-->

## Cite as:

> de Sousa, L. E., Bueno, F. T., e Silva, G. M., da Silva Filho, D. A., & de Oliveira Neto, P. H. (2019). Fast predictions of exciton diffusion length in organic materials. Journal of Materials Chemistry C, 7(14), 4066-4071.


## What does this program do?

1.  Spectrum simulation (DEPRECATED - USE [NEMO](https://github.com/LeonardoESousa/NEMO) INSTEAD):
    - Calculates Absorption and Fluorescence spectrum simulations using TD(A)-DFT.
    - Calculations include vibrational contributions to the spectra. 
    - Optionally, they may also include solvent effects either by PCM or by a state specific solvation model.
2.  Exciton properties (DEPRECATED - USE [NEMO](https://github.com/LeonardoESousa/NEMO) INSTEAD):   
    - Calculates Förster radius for transfers between two molecules of equal or different type.
    - Calculates fluorescence lifetimes.
    - Calculates singlet exciton diffusion lengths.
3. Conformational Search:
    - Runs a stochastic coformational search algorithm. See [Tutorial](https://github.com/LeonardoESousa/LeoX/blob/master/Tutorial/Tutorial.md)
4.  Extra features:
    - Tunes the w parameter of long-range separated functionals.
    - Extracts last geometry from Gaussian log file.
    


## What is necessary to use it?

 -  The program requires that the Gaussian quantum chemistry software (G09 or G16) be installed, as it interfaces with it.

## How to install it?

The easiest way to install is to use pip:

`pip install LeoX`

This will install the latest released version.

To install the version with the latest commit, run:

`pip install git+https://github.com/LeonardoESousa/LeoX`

Alternatively, clone the repository to your computer. 

`git clone https://github.com/LeonardoESousa/LeoX`

A new folder named **LeoX** will appear. Move to this folder and install using pip:

```
cd LeoX
pip install .
```

Once installed, you should be able to run the program from any folder in your computer by just using the `lx` command.

## How to use it?

See [Tutorial](https://github.com/LeonardoESousa/LeoX/blob/master/Tutorial/Tutorial.md) for conformational search.
 
