diffusivity-step 2024.7.15

A SEAMM plug-in for Diffusivity

SEAMM Diffusivity Plug-in

A SEAMM plug-in for Diffusivity

• Free software: BSD-3-Clause

• Documentation: https://molssi-seamm.github.io/diffusivity_step/index.html

• Code: https://github.com/molssi-seamm/diffusivity_step

Features

• Please edit this section!

Acknowledgements

This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.

History

2024.7.15 – Bugfix: Significant error in Helfand Moment approach

• Now fixed and seems to be working.

2024.7.4 – Improved fitting of curves

• Removed weighting of the fit by the stdev since it is too biased to the beginning

• Added control over the portion of the data to fit in order to avoid the initial curvature and poor data towards the end.

2024.6.3 – Bugfix: handling of options for subflowchart

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

2024.5.26 – Updated for new task handling

• The new handling of running tasks such as LAMMPS required a small change in the code.

2023.9.5 – Changed default to using only MSD

• The Helfand moments approach seems give incorrect results if the sampling time is too long. It is not dramatic, but gives increasingly incorrect results as the sampling time is increased. Thus using the Helfand moments is dangerous because the results may be wrong, but not obviously so.

2023.8.30 – Initial working version

• A working version that has been tested somewhat. Further testing and documentation will follow

2023.5.8 – Initial development version created

• Plug-in created using the SEAMM plug-in cookiecutter.