thermomechanical-step 2025.9.4

A SEAMM plug-in for calculating thermomechanical properties

SEAMM Thermomechanical Plug-in

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.

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

History

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.