scatterkit 0.1
SAXS analysis of molecular dynamics simulations.
Requires Python: >=3.11
Keywords: Science, Molecular Dynamics, Confined Systems, MDAnalysis

Scatterkit
==========

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

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

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

Scatterkit is maintained by the MAICoS developer team.
Keep up to date with Scatterkit 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 Scatterkit.

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

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

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

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

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

Install Scatterkit using `pip`_::

    pip install scatterkit

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

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

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

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

   * - Module
     - Description
   * - DiporderStructureFactor
     - Structure factor for dipoles
   * - RDFDiporder
     - Radial distribution function between dipoles
   * - SAXS
     - Small angle X-ray scattering

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

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

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

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

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

.. |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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