Calculation of elastic properties of crystals

New version 5.0 released

The new version is API incompatible with the previous versions. It provides a new command line utility as the main user interface to the package - which hoppefully will broaden the user base byond python users.

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 fifth version of the in-house code I have written over several years and is implemented as a extension to the ASE system and a script providing interface to the library not requiring knowledge of python or 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 our Workshop on ab initio Calculations in Geosciences and used by some of my co-workers but was never properly published with full documentation, project page etc. In 2010, I have decided to re-implement elastic as a module for the ASE system and publish it properly under the GPL as versions 3 and 4.

Later, in 2017, needs of users nudged me into implementing the command-line front-end to the library which is included with version 5.0 of the package.

The version 5.0 also changes API of the library from mix-in class to the set of simple functions providing functionality of the module. The workflow of the package was also changed to prepare data - calculate - post-process style, which is better suited to serious research work.

The source code started live on the launchpad project page and later in 2014 moved to the github repository with corresponding elastic web page and on-line documentation placed at Elastic website (you are probably reading from it already).

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