- 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.