thermal-conductivity-step 2024.6.3

A SEAMM plug-in for Thermal Conductivity

SEAMM Thermal Conductivity Plug-in

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.

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

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.