Extension for ASE to calculate elastic constants
Project description
[](https://travis-ci.org/jochym/Elastic) [](https://pypi-hypernode.com/project/elastic/) [](https://anaconda.org/conda-forge/elastic) [](https://anaconda.org/conda-forge/elastic) [](https://anaconda.org/jochym/elastic) [](https://doi.org/10.5281/zenodo.593721) [](https://www.codacy.com/app/jochym/Elastic?utm_source=github.com&utm_medium=referral&utm_content=jochym/Elastic&utm_campaign=badger)
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](https://wiki.fysik.dtu.dk/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](http://wolf.ifj.edu.pl/workshop/work2008/) and used by some of my co-workers. This code is a re-implementation of elastic as a module for the ASE.
The on-line documentation is placed on [ReadTheDocs](http://elastic.rtfd.org/) or [Elastic website](http://wolf.ifj.edu.pl/elastic/). You can obtain the [documentation as a PDF file](https://media.readthedocs.org/pdf/elastic/stable/elastic.pdf) as well.
The docs are also published at: [Elastic over IPFS](https://ipfs.io/ipns/QmSHUr59SLvWEZq7URTDGgouVaq7vFJYG7HqtBgL4s6M2u/)
The stable site hash is: /ipns/QmSHUr59SLvWEZq7URTDGgouVaq7vFJYG7HqtBgL4s6M2u/
Installation
The installation is simple if you are using conda package menager:
conda install -c conda-forge elastic
If you need a more elaborate [installation instruction](http://nbviewer.ipython.org/github/jochym/qe-doc/blob/master/Installation.ipynb) 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.
Acknowledgments
In the past the project was partially supported by:
Department of Computational Material Science, Institute of Nuclear Physics, PAN, Poland
Department of Engineering, University of Saskatchewan, Canada
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