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:

Basis set object
basisset module that contains the chemtools.basisset.BasisSet. See the Tutorials page for a overview of the capabilities.
Basis set optimization
basisopt module that contains functionalities for building up basis set optimization tasks. See the Tutorials page for a few illustrative examples.
Calculators

chemtools.calculators.calculator contains wrappers for several packages handling the actual electronic structure calculations. Currently there is support for:

Molecule
chemtools.molecule is general purpose module intorducing molecule class for handling molecules and defining atomic compositions and molecular geometries
Complete basis set extrapolation
chemtools.cbs contains functions for performing complete basis set (CBS) extrapolation using different approaches.

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 = {0.9.1},
    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 MIT License (MIT)

Copyright (c) 2014 Lukasz Mentel

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.

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