https://github.com/wojdyr/gosam
generator of simple atomistic models
https://github.com/wojdyr/gosam
atomistic-models grain-boundary
Last synced: about 1 year ago
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generator of simple atomistic models
- Host: GitHub
- URL: https://github.com/wojdyr/gosam
- Owner: wojdyr
- Created: 2015-03-23T11:32:18.000Z (about 11 years ago)
- Default Branch: master
- Last Pushed: 2018-09-13T15:11:47.000Z (almost 8 years ago)
- Last Synced: 2025-03-26T06:43:44.442Z (about 1 year ago)
- Topics: atomistic-models, grain-boundary
- Language: Python
- Homepage:
- Size: 279 KB
- Stars: 27
- Watchers: 7
- Forks: 10
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
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](http://numpy.scipy.org/).
`graingen.py` additionally requires the [qhull](http://www.qhull.org/) program.
**Installation:**
download, unpack if you've downloaded zip file, and use from command line.
**Usage**:
See [documentation in the wiki](https://github.com/wojdyr/gosam/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](
http://dx.doi.org/10.1088/0965-0393/18/7/075009)
([preprint](http://wojdyr.github.io/Wojdyr-tilt_GB_in_SiC-MSMSE-2010.pdf)),
especially if you use `bicryst.py`.
**See also:** [debyer](https://github.com/wojdyr/debyer) - a bunch of tools
coded in C and C++
contact: wojdyr@gmail.com