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GBpy is an opensource python package for calculating the geometric properties of interfaces in crystals.

Project Description
=======
GBpy
=======
GBpy is a python package for finding the geometrical properties of
a Bicrystal. It includes all the necessary tools for constructing a simulation box
for grain boundary simulation.

.. image:: GBpy/docs/images/pic.png

Functions:
----------------------
* ``GBpy.bp_basis``, collection of functions for calculating the basis vectors of a single or bicrystal (general lattices).
* ``GBpy.find_csl_dsc``, collection of functions for finding the CSL and DSC lattices of a bicrystal (general lattices).
* ``GBpy.generate_symm_ops``, a function for constructing various group symmetry operations.
* ``GBpy.quaternion``, collection of functions for quaternion operations.
* ``GBpy.misorient_fz``, function for finding the unique disorientations in fundamental zone of various crystal point groups.
* ``GBpy.integer_manipulations``, collection of many useful ineteger manipulation functions.

and many other useful tools. Please refer to the documentation and example for detailed description and utility of functions.

Classes:
~~~~~~~~~~~~~~~~~~~~~

- ``lattice``: Includes all the crystallographic data required for an element used by the code.
- ``quaternion``: Quaternion construction and operations.


How to Use This Package
----------------------

1. Clone the repository:

.. code-block:: console

$ git clone https://github.com/adehgha/GBpy.git

2. Run the setup script.

.. code-block:: console

$ python setup.py install

3. Import the package:

.. code-block:: pycon

>>> import GBpy

4. Call the function by using:

.. code-block:: pycon

>>> GBpy.<name_of_the_function>

for example to find the 2D basis vectors of a plane with Miller indices of (h,k,l):

.. code-block:: pycon

>>> GBpy.bp_basis.bp_basis([h,k,l])

5. You can also use the tools provided in this package individually by importing the functions separately. For example use :``from GBpy import <name_of_the_function> as <a_name>``.

Consult the documentation for further details.

Prerequisites
----------------------

1. install ``numpy`` from `here. <http://www.numpy.org/>`__

2. install ``scipy`` from `here. <http://www.scipy.org/>`__

3. install ``setuptools`` from `here. <https://pypi.python.org/pypi/setuptools>`__


Authors:
----------------------
* `Srikanth Patala <spatala@ncsu.edu>`__, `web address: <http://patala.org/>`__.
* `Arash Dehghan Banadaki <adehgha@ncsu.edu>`__

Copyright (c) 2014, Arash Dehghan Banadaki and Srikanth Patala.
Release History

Release History

This version
History Node

0.1.0

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