Bugfix: handling of options for subflowchart

• Fixed a bug where the options for the subflowchart were not being parsed correctly.

Updated for new scheme for running background tasks

Merge pull request #5 from paulsaxe/main

Update for new scheme for running batch tasks

Bugfix: Fitting Helfand moments

• 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.

Compatibility with other transport properties

Internal changes to make compatible with how all transport properties are handled.

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.

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.

Initial working version

• Initial tests seem to work but needs more thorough testing.
• Needs documentation! Soon!!!