GBpy 0.1.1

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

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.

• GBpy on GitHub

• GBpy Documentation

• GBpy Tutorials

Functions:

• GBpy.find_csl_dsc, collection of functions for computing the CSL and the DSC lattices of a general bicrystal (general lattices), if the transformation T is given.

• GBpy.generate_symm_ops, a function for generating various point group symmetry operations.

• GBpy.bp_basis, collection of functions for calculating the basis vectors of a two-dimensional lattice of an interface.

• 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 tutorials 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. To install the stable version of GBpy:

   $ pip install GBpy

   To install the development version of GBpy Clone the repository:

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

   and run the setup script.

   $ python setup.py install

2. Import the package:

   >>> import GBpy

3. Call the function by using:

   >>> GBpy.<name_of_the_function>

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

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

4. 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.

2. install scipy from here.

3. install setuptools from here.

Cite GBpy:

“An Efficient Algorithm for Computing the Primitive Bases of a General Lattice Plane”, A. Banadaki, S. Patala, Journal of Applied Crystallography, v. 48, 2015, doi:10.1107/S1600576715004446.”

Credits:

GBpy is written by:

• Srikanth Patala

• Arash Dehghan Banadaki

• Patala Research Group.

Copyright (c) 2015, Arash Dehghan Banadaki and Srikanth Patala.