A SEAMM plug-in for straining periodic systems
Project description
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
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.
Release history Release notifications | RSS feed
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