Metadata-Version: 2.4
Name: spectrumkit
Version: 0.1.0
Summary: Compute spectra from MD simulation data
Author: MAICoS Developer Team
Maintainer: Henrik Stooß, Kira Fischer
License-Expression: GPL-3.0-or-later
Project-URL: homepage, https://github.com/maicos-devel/spectrumkit
Project-URL: repository, https://github.com/maicos-devel/spectrumkit
Project-URL: issues, https://github.com/maicos-devel/spectrumkit/issues
Keywords: Science,Molecular Dynamics,Dielectric Spectra,MDAnalysis
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.11
Description-Content-Type: text/x-rst
License-File: AUTHORS.rst
Requires-Dist: maicos>=0.11.2
Requires-Dist: mdacli<=0.1.35
Provides-Extra: examples
Requires-Dist: matplotlib; extra == "examples"
Dynamic: license-file

Spectrumkit
===========

|tests| |codecov| |docs-stable| |docs-latest| |mdanalysis|

.. inclusion-readme-intro-start

**Spectrumkit** is an object-oriented python toolkit for analysing the dielectric spectrum of
fluids from molecular simulations. Combined with MDAnalysis_,
Spectrumkit can be used to extract dielectric spectrum data from trajectory files,
including LAMMPS, GROMACS, CHARMM or NAMD data. Spectrumkit is open source and is
released under the GNU general public license v3.0.

Spectrumkit is a tool for beginners of molecular simulations with no prior Python experience.
For these users Spectrumkit provides a descriptive command line interface. Also experienced
users can use the Python API for their day to day analysis.

Spectrumkit is maintained by the MAICoS developer team.
Keep up to date with Spectrumkit news by following us on Twitter_. If you find an issue, you
can report it on GitHub_. You can also join the developer team on Discord_ to discuss
possible improvements and usages of Spectrumkit.

.. _`MDAnalysis`: https://www.mdanalysis.org
.. _`Twitter`: https://twitter.com/maicos_analysis
.. _`GitHub`: https://github.com/maicos-devel/spectrumkit
.. _`Discord`: https://discord.gg/mnrEQWVAed

.. inclusion-readme-intro-end

Documentation
=============

For details, tutorials, and examples, visit our official `documentation`_. We also
provide the `latest documentation`_ for the current development version of Spectrumkit.

.. _`documentation`: https://maicos-devel.github.io/spectrumkit
.. _`latest documentation`: https://maicos-devel.github.io/spectrumkit/latest

.. inclusion-readme-installation-start

Installation
============

Install Spectrumkit using `pip`_::

    pip install spectrumkit

.. _`pip`: https://pip.pypa.io

.. inclusion-readme-installation-end

List of Analysis Modules
========================

.. inclusion-marker-modules-start

Currently, Spectrumkit supports the following analysis modules (alphabetically):

.. list-table::
   :widths: 25 50
   :header-rows: 1

   * - Module
     - Description
   * - DielectricSpectrum
     - Analyse dielectric spectrum of MDAnalysis atomgroup

.. inclusion-marker-modules-end

Contributors
============

Thanks to all contributors who make **Spectrumkit** possible:

.. image:: https://contrib.rocks/image?repo=maicos-devel/spectrumkit
   :target: https://github.com/maicos-devel/spectrumkit/graphs/contributors

.. |tests| image:: https://github.com/maicos-devel/spectrumkit/workflows/Tests/badge.svg
   :alt: GitHub Actions Tests Job Status
   :target: https://github.com/maicos-devel/spectrumkit/actions?query=branch%3Amain

.. |codecov| image:: https://codecov.io/gh/maicos-devel/spectrumkit/graph/badge.svg?token=9AXPLF6CR3
   :alt: Code coverage
   :target: https://codecov.io/gh/maicos-devel/spectrumkit

.. |docs-stable| image:: https://img.shields.io/badge/📚_Documentation-stable-success
   :alt: Documentation of stable released version
   :target: `documentation`_

.. |docs-latest| image:: https://img.shields.io/badge/📒_Documentation-latest-yellow.svg
   :alt: Documentation of latest unreleased version
   :target: `latest documentation`_

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    :alt: Powered by MDAnalysis
    :target: https://www.mdanalysis.org
