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
- 2026.10.5 – SEAMM’s standard choices for the strained structure; bugfixes
The strained structure can overwrite the current configuration, go in a new configuration (the default, as before) or in a new system, with SEAMM’s standard choices and names. A new configuration is named after the strains, e.g. “strained by (0.01, 0, 0, 0, 0, 0)” – it was left unnamed – and the system name is asked for only when a new system is made. Flowcharts saved with the earlier wording (“be put in a new configuration”) are read as before.
Bugfix: when overwriting the current configuration, the table of the cell showed the strained cell as the initial one too.
Bugfix: a system that is not periodic ended the flowchart instead of being left as it is.
Builds again with Python 3.12 (an old versioneer.py no longer worked); requires seamm 2026.10.3.
- 2022.11.7 – Initial release
First version, which handles straining systems moving the atoms affinely.
1 maintainer
Metadata
1 maintainer
Release files for strain-step 2026.10.5
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| File | Size | Uploaded | Provenance | |
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| strain_step-2026.10.5.tar.gz | 44.6 kB | Without provenance | Details |
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| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| strain_step-2026.10.5-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 61.0 kB
Release files / strain_step-2026.10.5.tar.gz
| Download URL | strain_step-2026.10.5.tar.gz |
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| Size | 44.6 kB |
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| Tags | Python 2 Python 3 |
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