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====================================================== 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 <https://en.wikipedia.org/wiki/Basis_set_%28chemistry%29>_ 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 <https://chemtools.readthedocs.io/en/latest/tutorial.html>_ illustrating the functionalities and giving examples of basis set optimization tasks.

Installation

Most convenient way to install the package is with pip <https://pip.pypa.io/en/stable/>_

.. code-block:: bash

pip install chemtools

Documentation

The documentation in hosted at Read The Docs <http://chemtools.readthedocs.org/en/latest/>_.

Contributing

• Source <https://github.com/lmmentel/chemtools>_
• Report a bug <https://github.com/lmmentel/chemtools/issues>_
• Request a feature <https://github.com/lmmentel/chemtools/issues>_
• Submit a pull request <https://github.com/lmmentel/chemtools/pulls>_

Contact

Łukasz Mentel

• github: lmmentel <https://github.com/lmmentel>_
• email: lmmentel 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 <https://github.com/lmmentel/chemtools>_.

Here's the reference in the BibLaTeX <https://www.ctan.org/pkg/biblatex?lang=en>_ format

.. code-block:: latex

@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 <http://www.bibtex.org/>_ format

.. code-block:: latex

@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 <LICENSE.rst>_ for more information.

.. _chemtools: http://chemtools.readthedocs.org .. _Gamess-US: https://www.msg.chem.iastate.edu/gamess/gamess.html .. _MolPro: http://www.molpro.net/ .. _Dalton: https://www.daltonprogram.org/ .. _PSI4: http://www.psicode.org/