Extension for ASE to calculate elastic constants
Project description
Elastic [](http://dx.doi.org/10.5281/zenodo.18759)
=======
[](https://anaconda.org/jochym/elastic)
[](https://anaconda.org/jochym/elastic/builds)
[](https://anaconda.org/jochym/elastic)
[](https://anaconda.org/jochym/elastic)
[](https://conda.anaconda.org/jochym)
[](http://depsy.org/package/python/elastic)
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. Nevertheless it was never properly published with
full documentation, project page etc. The old code is still available
to anyone as [Elastic 2](http://wolf.ifj.edu.pl/~jochym/elastic2/elastic2.tgz>).
I just do not recommend to use it without my help - which I am happy to provide.
Recently, thanks to generous support of:
* Department of Computational Material Science, Institute of Nuclear Physics, PAN, Poland
* Department of Engineering, University of Saskatchewan, Canada,
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](http://wolf.ifj.edu.pl/elastic/)
You can obtain the
[documentation as a PDF file](http://wolf.ifj.edu.pl/~jochym/Elastic.pdf)
as well.
Installation [](https://conda.anaconda.org/jochym)
-------------
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](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.
You can also support the project and motivate me to work on it even more
by donating using bitcoin address: 1Geq8khANDueVt1QdCS5GU2oNCtdc1uSMv .
=======
[](https://anaconda.org/jochym/elastic)
[](https://anaconda.org/jochym/elastic/builds)
[](https://anaconda.org/jochym/elastic)
[](https://anaconda.org/jochym/elastic)
[](https://conda.anaconda.org/jochym)
[](http://depsy.org/package/python/elastic)
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. Nevertheless it was never properly published with
full documentation, project page etc. The old code is still available
to anyone as [Elastic 2](http://wolf.ifj.edu.pl/~jochym/elastic2/elastic2.tgz>).
I just do not recommend to use it without my help - which I am happy to provide.
Recently, thanks to generous support of:
* Department of Computational Material Science, Institute of Nuclear Physics, PAN, Poland
* Department of Engineering, University of Saskatchewan, Canada,
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](http://wolf.ifj.edu.pl/elastic/)
You can obtain the
[documentation as a PDF file](http://wolf.ifj.edu.pl/~jochym/Elastic.pdf)
as well.
Installation [](https://conda.anaconda.org/jochym)
-------------
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](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.
You can also support the project and motivate me to work on it even more
by donating using bitcoin address: 1Geq8khANDueVt1QdCS5GU2oNCtdc1uSMv .
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