==============================
SEAMM Thermomechanical Plug-in
==============================
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:target: https://github.com/molssi-seamm/thermomechanical_step/pulls
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:target: https://pypi.python.org/pypi/thermomechanical_step
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A SEAMM plug-in for calculating thermomechanical properties
* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/thermomechanical_step/index.html
* Code: https://github.com/molssi-seamm/thermomechanical_step
Features
--------
* Please edit this section!
Acknowledgements
----------------
This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.
.. _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
=======
History
=======
2025.9.6 -- Bugfix: error in units for Poisson ratio
* Corrected the metadata to indicate that the Poisson ratio has no units.
2025.9.4 -- Bugfixes: numerical issues and missing item in the GUI
* Fixed numerical overflows that occurred for larger Debye temperature, > ~700 K
* The list of temperatures for the thermochemistry functions was missing in the GUI.
2025.9.2 -- Added several properties and thermodynamic functions to the output
* Added a table of properties from the Debye model as well as ability to save/store
them
* Pugh's ductility criterion
* Cauchy pressure -- Pettifor's ductility criterion
* Vickers hardness
* Sound velocity
* Debye temperature
* Zero-point energy
* Gruneisen parameter
* Added a table of thermodynamic functions and linear coefficient of thermal
expansion in the Debye/Gruneisen model, and the ability to save/store them
* Added graphs of the thermodynamic functions and coefficient of thermal expansion
2025.8.22 -- Bugfix: errors in moduli
* There were several errors in calculating the Reuss and Voigt approximations for
the polycrystalline moduli.
2025.8.21 -- Initial, working version.
* Handles elastic constants for a single state point.
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