thermal-conductivity-step 2024.3.22

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

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.