Metadata-Version: 2.4
Name: thermomechanical_step
Version: 2025.9.2
Summary: A SEAMM plug-in for calculating thermomechanical properties
Home-page: https://github.com/molssi-seamm/thermomechanical_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: requires-dist
Dynamic: summary

==============================
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

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   :target: https://codecov.io/gh/molssi-seamm/thermomechanical_step
   :alt: Code Coverage

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   :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
=======
2025.9.2 -- 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.
