Metadata-Version: 2.1
Name: diffusivity_step
Version: 2024.6.3
Summary: A SEAMM plug-in for Diffusivity
Home-page: https://github.com/molssi-seamm/diffusivity_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: molsystem
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: seamm
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: tabulate

=========================
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
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/diffusivity_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/diffusivity_step/actions
   :alt: Build Status

.. 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
   :target: https://github.com/molssi-seamm/diffusivity_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/diffusivity_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/diffusivity_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/diffusivity_step.svg
   :target: https://pypi.python.org/pypi/diffusivity_step
   :alt: PyPi VERSION

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
=======
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.
