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.

The main to goal was to enable convenient basis set manipulations, including designing and optimizing exponents of basis sets. To achieve that there are several modules abstracting various functionalities.

Currently there is support optimizing basis set (or doing general computations) with:

• Dalton
• Gamess-US
• MolPro
• PSI4

Table of Contents

• Getting Started
  • Installation
  • Documentation
• Contributing
• Contact
• Citing
• Funding
• License

Getting Started

The best way to get started is to go over the tutorials illustrating the functionalities and giving examples of basis set optimization tasks.

Installation

Most convenient way to install the package is with pip

pip install chemtools

Documentation

The documentation in hosted at Read The Docs.

Contributing

• Source
• Report a bug
• Request a feature
• Submit a pull request

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://github.com/lmmentel/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 = {0.9.2},
    date = {2014--},
}

or the older BibTeX format

@misc{chemtools2014,
   auhor = {Mentel, Łukasz},
   title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.2},
   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.