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

Project description

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.

https://cdn.rawgit.com/adehgha/Animations/master/anim_csl_dsc.gif Latest PyPI version

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:

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

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