Skip to content
generator of simple atomistic models
Python
Branch: master
Clone or download

Latest commit

Fetching latest commit…
Cannot retrieve the latest commit at this time.

Files

Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
.gitignore
README.md
__init__.py
bicrystal.py
csl.py
graingen.py
latt.py
ldump2cfg.py
mdfile.py
mdprim.py
model.py
monocryst.py
pse.py
rotmat.py
utils.py

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

You can’t perform that action at this time.