=========================
SEAMM Diffusivity Plug-in
=========================
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/diffusivity_step
:target: https://github.com/molssi-seamm/diffusivity_step/pulls
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.. image:: https://codecov.io/gh/molssi-seamm/diffusivity_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/diffusivity_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/diffusivity_step/workflows/CodeQL/badge.svg
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.. image:: https://img.shields.io/pypi/v/diffusivity_step.svg
:target: https://pypi.python.org/pypi/diffusivity_step
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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_.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.
.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
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.
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