.. TMCkit documentation master file, created by
   sphinx-quickstart on Fri Jul  4 21:40:40 2014.
   You can adapt this file completely to your liking, but it should at least
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Welcome to TMCkit's documentation!
==================================

TMCkit (Theoretical Material Chemistry kit) is a set of small scripts to deal with common problems in the calculations of electronic structures of materials.

TMCkit is designed and hopefully to achieve goals as follows:

ElectronicStructure
    TMCkit can deal with band structures, density of states(DOS), work functions to help you to get conclusions from numerous data generated by packages like WIEN2K, VASP and so on.

Lightweight
    TMCkit consists of lots of library scripts and executable scripts. Each executable scripts only do a few specific jobs with limited number of parameters.

Portable
    For portablility between machines, TMCkit is developed majorly by Python 2.7 as it is a crossing-platform script language and can be found in the most Linux distributions. 
    The use of external binary libraries like Numpy and Scipy are limited to smallest to further improve the protability. A home-made python library is used to replace these two when the performance is not important.
    However, as there are some time-critical steps in calculations, some programs are written in Fortran, C or C++ and must be compiled.


Functions
=========

Scripts can be classified by packages and physical properties.

.. toctree::
   :maxdepth: 2

   bandstructure
   dos



Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`