Metadata-Version: 2.2
Name: dynsight
Version: 2025.2.20
Summary: Simplifies analysis of Molecular Dynamics simulations.
Maintainer-email: Andrew Tarzia <andrew.tarzia@gmail.com>, Matteo Becchi <bechmath@gmail.com>, Simone Martino <s.martino0898@gmail.com>
Project-URL: github, https://github.com/GMPavanLab/dynsight
Project-URL: documentation, https://dynsight.readthedocs.io/en/latest/
Requires-Python: >=3.8
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: dscribe
Requires-Dist: tropea-clustering
Requires-Dist: MDAnalysis
Provides-Extra: dev
Requires-Dist: ruff; extra == "dev"
Requires-Dist: mypy; extra == "dev"
Requires-Dist: pytest; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: sphinx; extra == "dev"
Requires-Dist: sphinx-copybutton; extra == "dev"
Requires-Dist: build; extra == "dev"
Requires-Dist: twine; extra == "dev"
Requires-Dist: furo; extra == "dev"
Requires-Dist: numba; extra == "dev"

:maintainers:
    `andrewtarzia <https://github.com/andrewtarzia/>`_;
    `matteobecchi <https://github.com/matteobecchi/>`_;
    `simonemartino <https://github.com/SimoneMartino98/>`_
:documentation: https://dynsight.readthedocs.io

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

To get ``dynsight``, you can install it with pip::

    $ pip install dynsight


Developer Setup
===============

1. Install `just`_.
2. In a new virtual environment run using Python 3.10::

    $ just dev

3. Run code checks::
    
    $ just check

.. _`just`: https://github.com/casey/just

Examples
========

There are examples available in the ``examples/`` directory of this repository.

There are also examples available in the ``cpctools`` repository
`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`

How To Cite
===========

If you use ``dynsight`` please cite

    https://github.com/GMPavanLab/dynsight



Publications
============

* time-soap: https://doi.org/10.1063/5.0147025
* lens: https://doi.org/10.1073/pnas.2300565120
* onion-clustering: https://doi.org/10.1073/pnas.2403771121


Acknowledgements
================

We developed this code when working in the Pavan group,
https://www.gmpavanlab.polito.it/, whose members often provide very valuable
feedback, which we gratefully acknowledge.

Much of the original code in ``cpctools`` was written by Daniele Rapetti (Iximiel).

The work was funded by the European Union and ERC under projects DYNAPOL and the
NextGenerationEU project, CAGEX.

.. figure:: docs/source/_static/EU_image.png

