https://github.com/andreww/elastic-constants

Scripts to calculate elastic properties from a set of strained structures
https://github.com/andreww/elastic-constants

Last synced: 10 months ago
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Scripts to calculate elastic properties from a set of strained structures

• Host: GitHub
• URL: https://github.com/andreww/elastic-constants
• Owner: andreww
• License: other
• Created: 2010-06-05T11:43:27.000Z (about 16 years ago)
• Default Branch: master
• Last Pushed: 2024-07-03T13:11:43.000Z (almost 2 years ago)
• Last Synced: 2025-09-09T07:50:47.798Z (10 months ago)
• Language: Python
• Homepage:
• Size: 1.16 MB
• Stars: 19
• Watchers: 6
• Forks: 16
• Open Issues: 8
• Metadata Files:
  • Readme: README
  • License: LICENSE

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README

          
The primary use of this script is as an alternative, Open, back-end to

Materials Studio's 'Calculate Elastic Constants' feature.

It was designed with CASTEP in mind, and only deals with the set of strains

that Materials Studio generates. As well as CASTEP's native formats, it also

accepts input in CML format, and can generate CML output. It also has the

option to generate an at-a-glance view, which allows the user to verify the

success, or otherwise, of all of the various linear fits.

It should be fairly easy to convert/generalize it for other strains and

simulation codes.

Supported Strain Patterns

-------------------------

Cubic: e1+e4

Hexagonal: e3 and e1+e4

Trigonal-High (32, 3m, -3m): e1 and e3+e4

Trigonal-Low (3, -3): e1 and e3+e4

Tetragonal: e1+e4 and e3+e6

Orthorhombic: e1+e4 and e2+e5 and e3+e6

Monoclinic: e1+e4 and e3+e6 and e2 and e5

Triclinic: e1 to e6 separately 

Dependencies

------------

The script is written in Python, so you must have that installed. I use Python 2.5, but earlier versions might work too. 

SciPy (http://www.scipy.org/)

(Optional) For CML input/output, you'll need Golem (http://www.lexical.org.uk/golem/), and lxml (http://codespeak.net/lxml/).

(Optional) For graphical output, you'll need Matplotlib (http://matplotlib.sourceforge.net/).