Skip to main content

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for GBpy, version 0.1.1
Filename, size File type Python version Upload date Hashes
Filename, size GBpy-0.1.1.tar.gz (1.1 MB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page