A module for ASE for elastic constants calculation.

This project is maintained by jochym


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Elastic is a set of python routines for calculation of elastic properties of crystals (elastic constants, equation of state, sound velocities, etc.). It is a third version of the in-house code I have written over few years and is implemented as a extension to the ASE system. The code was a basis for some of my publications and was described briefly in these papers. The code was available to anyone, presented at the Workshop on ab initio Calculations in Geosciences and used by some of my co-workers. Nevertheless it was never properly published with full documentation, project page etc. The old code is still available to anyone as Elastic 2. I just do not recommend to use it without my help - which I am happy to provide.

Recently, thanks to generous support of:

I was able re-implemented elastic as a module for the ASE, integrate interface to the QuantumEspresso code and publish it properly as a PyPi package (elastic).

The on-line documentation is placed on Elastic website You can obtain the documentation as a PDF file as well.


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The installation is simple if you are using conda package menager:

conda install -c https://conda.binstar.org/jochym elastic

If you need a more elaborate installation instruction for computing environment to work with ASE - I have written just such a document. It is a first in the series of tutorials of this subject and you can find it under nbviewer link above.

The project is open and I welcome patches, ideas and other feedback.

You can also support the project and motivate me to work on it even more by donating using bitcoin address: 1Geq8khANDueVt1QdCS5GU2oNCtdc1uSMv .