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.

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