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Automated reaction pathway search for gas-phase molecules with C, H, O, and S atoms

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KinBot: Automated reaction pathway search for gas-phase molecules with C, H, O and S atoms

Description

This repository contains the KinBot code version 2.0, a tool for automatically searching for reactions on the potential energy surface.

How to Install

Make sure all dependencies are correctly installed (see the manual in the docs/ directory for a list of dependencies).

Clone the project on your machine and go into the KinBot/ directory. Run the following:

python setup.py build
python setup.py install

How to Run

To run KinBot (which will only explore one well), make an input file (e.g. input.json) and run:

kinbot input.json

To run a full PES search, make an input file (e.g. input.json) and run:

pes input.json

You can find additional command line arguments in the manual.

Documentation

See the manual in the docs/ directory.

List of files in this project

See the manual in the docs/ directory to see the list of files and their role in the KinBot project.

Authors

Website

https://kinbot.sandia.gov

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Automated reaction pathway search for gas-phase molecules with C, H, O, and S atoms

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  • Python 93.2%
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  • Shell 0.1%