Registered 2011-07-22 by Paweł T. Jochym

This is a program and extension for ASE (Atomic Simulation Environment) calculating elastic properties of crystals.

Elastic is set of routines for calculation of elastic properties of crystalline materials. It is a third version of the in-house code I have written over last few years. The code was a basis for some of my publications and was described briefly in these papers. The code was available to anyone and was used by some of my co-workers but was never properly published.

Recently, I have decided to re-implement it as a module for the ASE https://wiki.fysik.dtu.dk/ase/ system and publish it under the GPL. Elastic is the fruit of this effort. The source code lives on the launchpad project page and the on-line documentation is placed on Elastic website http://wolf.ifj.edu.pl/elastic/ .

While the principle and older code is quite mature, be warned that this rewrite is a work-in-progress and has a beta status at the most at this moment. I try to test it regularly to avoid major disasters, but please consult with me before doing any research work using this code.

Of course I do welcome any contributions. Just contact me with your ideas/patches/etc.

Project information

Maintainer:
Paweł T. Jochym
Driver:
Paweł T. Jochym
Licence:
GNU GPL v3

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Programming languages:
python

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