https://github.com/molssi-seamm/strain_step

A SEAMM plug-in for straining periodic systems
https://github.com/molssi-seamm/strain_step

Last synced: about 1 month ago
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A SEAMM plug-in for straining periodic systems

• Host: GitHub
• URL: https://github.com/molssi-seamm/strain_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2022-11-07T14:06:34.000Z (about 2 years ago)
• Default Branch: main
• Last Pushed: 2023-08-09T14:28:59.000Z (over 1 year ago)
• Last Synced: 2024-10-13T16:08:19.936Z (2 months ago)
• Language: Python
• Size: 2.77 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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README

        
====================

SEAMM Strain Plug-in

====================

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A SEAMM plug-in for straining periodic systems.

* Free software: BSD-3-Clause

* Documentation: https://molssi-seamm.github.io/strain_step/index.html

* Code: https://github.com/molssi-seamm/strain_step

Features

--------

Applies an arbitrary strain to the system, using input in `Voigt notation`_. Note the

factor of two in the engineering shear strains, which is the normal convention used in

simulations. Other than that, there really isn't much to say about this plug-in! It is

simple, and it works.

.. _`Voigt notation`: https://en.wikipedia.org/wiki/Voigt_notation

Acknowledgements

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

This package was created with Cookiecutter_ and the

`molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award CHE-2136142.

.. _MolSSI: https://molssi.org

.. _`National Science Foundation`: https://www.nsf.gov