Metadata-Version: 2.1
Name: ctrate
Version: 0.0.1
Summary: Computational Toolkit for Charge Transfer Research
Home-page: https://github.com/dominikusbrian/CTrate
Author: Dominikus Brian
Author-email: dominikusbrian@nyu.edu
License: GNU General Public License v3
Keywords: ctrate
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Python: >=3.5
License-File: LICENSE

# CTrate
Version 0.1.beta


![CTrate_white_bg](https://user-images.githubusercontent.com/60097047/164969088-94b6cf0c-4027-4f15-bab7-4c66d9968fc1.png)


About 

Rate calculation for models and molecular dynamics trajectories based on an assorted of rate theories.

List of Theories :

Fermi Golden Rule

Marcus Theory

Transient Localization Theory

Second Order Cumulant


Usage: 

In NYUSH HPC 
module use /xspace/sungroup/modules/

module load ctrate

then you can simply call 

ctrate <input file> <options>

For development:

Set the following command to your ~/.bashrc: (assuming The CTRate is in home directory, ~/)

module load gcc/7.3 cuda/11.2

export CTRATE=~/CTrate

export PATH=$PATH:$CTRATE/bin


Copyright, Sun Group, NYUSH, 2022.  


