Metadata-Version: 2.4
Name: dielectric_constant_step
Version: 2026.10.17
Summary: A SEAMM plug-in for Dielectric Constant
Home-page: https://github.com/molssi-seamm/dielectric_constant_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 :: 3.12
Requires-Python: >=3.12
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: MDAnalysis>=2.8
Requires-Dist: numpy
Requires-Dist: seamm
Requires-Dist: seamm-md-analysis[structure]>=2026.10.17
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: tabulate
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
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=================================
SEAMM Dielectric Constant Plug-in
=================================

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A SEAMM plug-in for the static dielectric constant of liquids and electrolytes from MD.

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/dielectric_constant_step/index.html
* Code: https://github.com/molssi-seamm/dielectric_constant_step

Features
--------

* The static dielectric constant of liquids, and of the solvent of electrolytes,
  from the fluctuations of the dipole of the cell, with errors from runs or blocks,
  the running estimate and the dipole's correlation time.
* Runs its own MD or analyzes the MD earlier in the flowchart, from SEAMM's H5MD files.

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
=======

2026.10.17 -- First release: the static dielectric constant
    * The static dielectric constant of liquids, and of the solvent of electrolytes,
      from the fluctuations of the dipole of the cell in MD with fixed charges, with
      errors from independent runs or blocks, the running estimate and the
      correlation time of the dipole.
    * Runs its own MD or analyzes the MD earlier in the flowchart, and checks before
      the job runs that the MD samples the positions often enough.
