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 methods/ programs. Currently the is some limited support for Gamess-US and MolPro program packages but other codes can be easily interfaced.

Documentation

The documentation in hosted at Read The Docs.

Contribute

Source Code: https://bitbucket.org/lucashnegri/peakutils Issues: https://bitbucket.org/lucashnegri/peakutils/issues Direct contact: Lucas Hermann Negri - lucashnegri <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://bitbucket.org/lukaszmentel/chemtools},
version = {0.8.4},
date = {2014--},
}


or the older BibTeX format

@misc{chemtools2014,
auhor = {Mentel, Łukasz},
title = {chemtools} -- A Python toolbox for computational chemistry, ver. 0.8.4},
howpublished = {\url{https://bitbucket.org/lukaszmentel/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.

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.