generator of simple atomistic models
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README.md

gosam is a bunch of Python scripts:

  • bicryst.py -- to generate atomistic model of grain boundary (bicrystal) with a coincidence site lattice (CSL) boundary in the PBC box,
  • monocryst.py -- to generate monocrystal in PBC box (atomistic model),
  • graingen.py -- create crystalline grains of given shape, with vacancies, thermal vibrations, etc.
  • mdfile.py -- convert between several file formats (AtomEye cfg, VASP POSCAR, LAMMPS, DL_POLY, XMOL XYZ).
  • csl.py -- to list coincident site lattice (CSL) grain boundaries in cubic crystals

Prerequisites: Python 2 and numpy. graingen.py additionally requires the qhull program.

Installation: download, unpack if you've downloaded zip file, and use from command line.

Usage: See documentation in the wiki and feel free to e-mail me with questions. Or open Github issue. Also, most of the programs print basic usage instructions when invoked without parameters.

License: GPLv2+ (I'll consider changing it to a more liberal license if there is a good reason)

Citing: you may cite Marcin Wojdyr et al 2010 Modelling Simul. Mater. Sci. Eng. 18 075009 (preprint), especially if you use bicryst.py.

See also: debyer - a bunch of tools coded in C and C++

contact: wojdyr@gmail.com