thermal-conductivity-step 2024.6.3
A SEAMM plug-in for Thermal Conductivity
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

==================================
SEAMM Thermal Conductivity Plug-in
==================================

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A SEAMM plug-in for Thermal Conductivity

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/thermal_conductivity_step/index.html
* Code: https://github.com/molssi-seamm/thermal_conductivity_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
=======
2024.6.3 -- Bugfix: handling of options for subflowchart
    * Fixed a bug where the options for the subflowchart were not being parsed
      correctly.
      
2024.3.22 -- Updated for new scheme for running background tasks.

2024.1.5 -- Bugfix: Thermal conductivity
    * If the Helfand moments fit in the thermal conductivity step failed it stopped the
      entire job. This is fixed, as well as some of the underlying causes for
      convergence issues.
      
2023.5.29 -- Converged with general approach for trajectory analysis

2023.5.6 -- Bugfix
    * Fixed an error handling Nan's and Inf's that caused a crash
    * Added the predictions from the derivatives of the Helfand moments to the output to
      give a better feel for the quality of the results.
      
2023.5.5 -- Improved analysis
    * Considerable improvements to the analysis, results now seem solid
    * Fixed issues with fitting the linear portion of the Helfand moments
    * Added plot of the slope from the Helfand moments, which is similar to the
      Green-Kubo integral.
    * Cleaned up both the output and graphs.
      
2023.4.24 -- Initial working version
    * Initial tests seem to work but needs more thorough testing.
    * Needs documentation!
      
2023.4.18 (2023-04-18)
    * Plug-in created using the SEAMM plug-in cookiecutter.