strain-step 2022.11.7

A SEAMM plug-in for straining periodic systems

SEAMM Strain Plug-in

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.

Acknowledgements

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.

History

2022.11.7 – Initial release

First version, which handles straining systems moving the atoms affinely.