elastic

Extension for ASE to calculate elastic constants

Project description

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 jochym 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

Project details

Release history Release notifications | RSS feed

5.2.3.8

Aug 20, 2024

5.2.3.6

Apr 17, 2024

5.2.3.3

Apr 17, 2024

5.2.3.2

Apr 16, 2024

5.2.3.1

Apr 16, 2024

5.2.2.7

Apr 16, 2024

5.2.2.6

Apr 16, 2024

5.2.2.5

Apr 16, 2024

5.2.2.4

Apr 16, 2024

5.2.2.3

Apr 16, 2024

5.2.2.2

Apr 15, 2024

5.2.1.14

Apr 15, 2024

5.2.1.5

Apr 15, 2024

5.2.1.0

Apr 15, 2024

5.2.0.0

Apr 15, 2024

5.1.0.17

Jul 12, 2018

5.1.0.16

Jul 12, 2018

5.1.0.15

Jul 12, 2018

5.1.0.14

Jul 12, 2018

5.1.0.13

Jul 12, 2018

5.1.0.12

Jul 12, 2018

5.1.0.10

Jul 12, 2018

5.1.0.1

Jul 12, 2018

5.1.0

Jun 2, 2018

5.0.13

May 28, 2018

5.0.12

May 28, 2018

5.0.11

May 28, 2018

5.0.10

Apr 16, 2018

5.0.9

Apr 16, 2018

5.0.8

Apr 16, 2018

5.0.7

Apr 16, 2018

5.0.6

Apr 16, 2018

5.0.4

Apr 8, 2018

5.0.2

Mar 25, 2018

5.0.1

Mar 25, 2018

5.0

Mar 25, 2018

4.0.30.45

Sep 10, 2017

4.0.30.44

Aug 30, 2017

4.0.30.43

Jul 20, 2017

4.0.30.42

Jul 20, 2017

4.0.30.41

Jul 20, 2017

4.0.30.40

Jul 19, 2017

4.0.30.38

Jul 19, 2017

4.0.30.35

Jul 19, 2017

4.0.30.34

Jul 19, 2017

4.0.30.33

Jul 19, 2017

4.0.30.32

Jul 19, 2017

4.0.30.31

Jul 19, 2017

4.0.30.30

Jul 19, 2017

4.0.30.28

Jul 19, 2017

4.0.30.27

Jul 19, 2017

4.0.30.26

Jul 19, 2017

This version

4.0.30.25

Jan 13, 2017

4.0.30.21

Jan 13, 2017

4.0.30.20

Jan 13, 2017

4.0.30

Jan 13, 2017

4.0.29.7

Nov 28, 2016

4.0.29.6

Nov 28, 2016

4.0.29.4

Nov 28, 2016

4.0.29.3

Nov 21, 2016

4.0.29.2

Nov 21, 2016

4.0.29.1

Oct 19, 2016

4.0.29

Oct 19, 2016

4.0.28.33

Oct 19, 2016

4.0.28.7

Aug 3, 2016

4.0.28.6

Jul 23, 2016

4.0.28.5

Jul 22, 2016

4.0.28

May 15, 2016

4.0.26.2

May 14, 2016

4.0.22

May 11, 2016

4.0.21

May 11, 2016

4.0.20

May 11, 2016

4.0.19

May 11, 2016

4.0.18

Mar 22, 2016

4.0.17

Mar 7, 2016

4.0.16

Jan 18, 2016

4.0.5

May 21, 2014

4.0.4

May 21, 2014

4.0.3

May 21, 2014

4.0.2

Jan 10, 2014

0.3.2

Jan 10, 2014

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