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Tiny package to compute dynamics correlations

Project description


.. image::
:alt: Test Status

A tiny package to compute the dynamics of stochastic and molecular simulations.

:License: BSD 3-clause
:Author: Pierre de Buyl


- performs the computation of mean-square displacements and correlation functions.
- accepts as input NumPy arrays storing the positions and velocities of particles.
- implements the so-called Fast Correlation Algorithm proposed by Kneller and others for the
`nMOLDYN <>`_ analysis program.
- depends only `Python <>`_ and `NumPy <>`_.

For a quick jump into tidynamics, have a look at the examples.

Goals and plans:

- Minimal dependencies.
- Serve as a reference implementation for common algorithms that are useful for molecular
and stochastic simulations.
- Provide later a bit more flexibility to handle cross correlations and many-body systems.


It is necessary to have Python and NumPy to install and use tidynamics.

tidynamics can be installed with pip::

pip install --user tidynamics

It is also possible to download the source code and execute the file.

I ran the tests with Python 2.7, 3.5 and 3.6 and NumPy 1.11 and 1.13. If you encounter any
issue, let me know (see :ref:`Contact` below).


We use `pytest <>`_ for testing::

python -m pytest

.. _contact:


To contact the author about tidynamics, you can either write an email to `Pierre de Buyl
<>`_ or use the `issue tracker
<>`_ of the GitHub project.

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