History#
- 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)
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