Metadata-Version: 2.1
Name: chemtools
Version: 0.9.2
Summary: Python tools for quantum chemical calculations
Home-page: https://github.com/lmmentel/chemtools/
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
License: MIT
Description: .. image:: https://readthedocs.org/projects/chemtools/badge/
           :target: https://chemtools.readthedocs.org
           :alt: Documentation Status
        
        .. image:: https://img.shields.io/pypi/v/chemtools.svg?style=flat-square&label=PyPI%20version
           :target: https://pypi.python.org/pypi/chemtools
           :alt: Latest version released on PyPi
        
        .. image:: https://www.travis-ci.org/lmmentel/chemtools.svg?branch=master
            :target: https://www.travis-ci.org/lmmentel/chemtools
            :alt: Build Status
        
        .. image:: https://img.shields.io/badge/License-MIT-yellow.svg
            :target: https://opensource.org/licenses/MIT
            :alt: MIT license
        
        .. image:: https://pepy.tech/badge/chemtools
            :target: https://pepy.tech/project/chemtools
            :alt: pepy
        
        
        ======================================================
        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 <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 <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/
        
Keywords: basis set,optimization,quantum chemistry,molecular physics
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/x-rst
