Metadata-Version: 2.1
Name: thermal_conductivity_step
Version: 2024.3.22
Summary: A SEAMM plug-in for Thermal Conductivity
Home-page: https://github.com/molssi-seamm/thermal_conductivity_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: numpy
Requires-Dist: seamm
Requires-Dist: tabulate

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

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

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

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

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

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

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

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
=======
2024.3.22 -- Updated for new scheme for running background jobs.

2024.1.5 -- Bugfix: Thermal conductivity
    * If the Helfand moments fit in the thermal conductivity step failed it stopped the
      entire job. This is correct, as well as some of the undelying 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.
