===================================================== 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 :mod:`basisset ` module that contains the :class:`chemtools.basisset.BasisSet`. See the :doc:`tutorial` page for a overview of the capabilities. Basis set optimization :mod:`basisopt ` module that contains functionalities for building up basis set optimization tasks. See the :doc:`tutorial` page for a few illustrative examples. Calculators :mod:`chemtools.calculators.calculator` contains wrappers for several packages handling the actual electronic structure calculations. Currently there is support for: * Dalton_ * Gamess-US_ * MolPro_ * PSI4_ Molecule :mod:`chemtools.molecule` is general purpose module intorducing molecule class for handling molecules and defining atomic compositions and molecular geometries Complete basis set extrapolation :mod:`chemtools.cbs` contains functions for performing complete basis set (CBS) extrapolation using different approaches. Contents ======== .. toctree:: :maxdepth: 2 Installation Tutorials API Reference Contributing ============ * `Source `_ * `Report a bug `_ * `Request a feature `_ * `Submit a pull request `_ Contact ======= Łukasz Mentel * github: `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 `_. Here's the reference in the `BibLaTeX `_ 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 `_ 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. Related projects ================ `cclib `_ A python library for parsing `pygamess `_ Python wrapper for Gamess(US) License ======= .. include:: ../../LICENSE.rst Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. _DALTON: http://daltonprogram.org/ .. _Gamess-US: http://www.msg.ameslab.gov/gamess .. _MolPro: http://www.molpro.net/ .. _PSI4: http://www.psicode.org/