Python tools for quantum chemical calculations
Project description
chemtools: Python toolbox for Computational Chemistry
Chemtools is a set of modules that is intended to help with more advanced computations using common electronic structure programs. Currently there is support for:
Table of Contents
Getting Started
Installation
Most convenient way to install the package is with pip
pip install chemtools
Documentation
The documentation in hosted at Read The Docs.
Contributing
Contact
Łukasz Mentel
github: lmmentel
email: lmmentel <at> gmail.com
Citing
If you use chemtools in a scientific publication, please consider citing the software as
Łukasz Mentel, chemtools – A Python toolbox for computational chemistry, 2014– . Available at: https://bitbucket.org/lukaszmentel/chemtools.
Here’s the reference in the BibLaTeX format
@software{chemtools2014,
author = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry},
url = {https://github.com/lmmentel/chemtools},
version = {0.9.1},
date = {2014--},
}
or the older BibTeX format
@misc{chemtools2014,
auhor = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.1},
howpublished = {\url{https://github.com/lmmentel/chemtools}},
year = {2014--},
}
Funding
This project was realized through the support from the National Science Center (Poland) grant number UMO-2012/07/B/ST4/01347.
License
The project is distributed under the MIT License. See LICENSE for more information.
Project details
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