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.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.
- lattice: Includes all the crystallographic data required for an element used by the code.
- quaternion: Quaternion construction and operations.
How to Use This Package:
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
Import the package:
>>> import GBpy
Call the function by using:
- for example to find the 2D basis vectors of a plane with Miller indices of (h,k,l):
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.
“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.”
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