gbpy

Python package for doing science.

• Free software: 3-clause BSD license
• Documentation: https://spatala.github.io/gbpy.
• GitHub: https://github.com/spatala/gbpy
• PyPI: https://pypi.org/project/GBpy/
• Tutorials: https://spatala.github.io/gbpy/Tutorials/index.html

How to Use This Package:

1. To install the stable version of gbpy:

   $ pip install gbpy

2. Import the package

3. call the function by using

   For example to find the minimum energy structure of GB Σ(0 0 1)(0 0 -1) in Mg. The potential, lattice parameter and cohesive energy are taken from Sun, D. Y., et al. "Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg." Physical Review B 73.2 (2006): 024116. .. code-block:: pycon >>> element = 'Mg' # Name of the element >>> CohEng = -1.5287 # Cohesive energy in ev >>> Tm = 923.1 # Melting point in K >>> lammps_exe_path = <LAMMPS-EXCUTABLE-DIRECTORY> # >>> gb_name = 'gb_attr_Mg_sun_S7_1_N1_0_0_1_N2_0_0-1' # Name of the GB >>> gbpy.MC_MD(gb_name, element, CohEng, Tm, lammps_exe_path)

Consult the documentation for further details.

Prerequisites:

1. install numpy from here.
2. install scipy from here.
3. install pyhull from here.
4. install ovito from here.
5. install sympy from here.

Cite GBpy:

Credits:

gbpy is written by:

• Srikanth Patala
• Leila Khalili
• Patala Research Group.

Copyright (c) 2015, Leila Khalili and Srikanth Patala.