GBpy · PyPI

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

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:

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:
```
>>> 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])
```
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:

install numpy from here.
install scipy from here.
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.”