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Extension for ASE to calculate elastic constants

Project description

Elastic

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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. This code is a re-implementation of elastic as a module for the ASE.

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

The docs are also published at: Elastic over IPFS

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 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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