thermomechanical-step 2025.11.4
A SEAMM plug-in for calculating thermomechanical properties
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

==============================
SEAMM Thermomechanical Plug-in
==============================

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/thermomechanical_step
   :target: https://github.com/molssi-seamm/thermomechanical_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/thermomechanical_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/thermomechanical_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/thermomechanical_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/thermomechanical_step
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/thermomechanical_step/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/thermomechanical_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/thermomechanical_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/thermomechanical_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/thermomechanical_step.svg
   :target: https://pypi.python.org/pypi/thermomechanical_step
   :alt: PyPi VERSION

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
=======
2025.11.4 -- Enhancement to stresses & bugfix.
    * Enhanced the code to allow using with the six independent stresses (Sxx, ...) for
      the subflowchart or stresses as a 6-vector.
    * Fixed two problems with inconsistent naming of properties to store in the database.
      
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.