Tiny package to compute dynamics correlations
Project description
tidynamics
==========
.. image:: https://travis-ci.org/pdebuyl-lab/tidynamics.svg?branch=master
:target: https://travis-ci.org/pdebuyl-lab/tidynamics
:alt: Test Status
A tiny package to compute the dynamics of stochastic and molecular simulations.
:License: BSD 3-clause
:Author: Pierre de Buyl
:Website: http://lab.pdebuyl.be/tidynamics/
tidynamics
- 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 <http://dirac.cnrs-orleans.fr/plone/software/nmoldyn/>`_ analysis program.
- depends only `Python <https://www.python.org/>`_ and `NumPy <http://www.numpy.org/>`_.
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.
Installation
------------
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 setup.py 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).
Testing
-------
We use `pytest <https://pypi.python.org/pypi/pytest/>`_ for testing::
python -m pytest
.. _contact:
Contact
-------
To contact the author about tidynamics, you can either write an email to `Pierre de Buyl
<https://www.kuleuven.be/wieiswie/nl/person/00092351>`_ or use the `issue tracker
<https://github.com/pdebuyl-lab/tidynamics/issues>`_ of the GitHub project.
==========
.. image:: https://travis-ci.org/pdebuyl-lab/tidynamics.svg?branch=master
:target: https://travis-ci.org/pdebuyl-lab/tidynamics
:alt: Test Status
A tiny package to compute the dynamics of stochastic and molecular simulations.
:License: BSD 3-clause
:Author: Pierre de Buyl
:Website: http://lab.pdebuyl.be/tidynamics/
tidynamics
- 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 <http://dirac.cnrs-orleans.fr/plone/software/nmoldyn/>`_ analysis program.
- depends only `Python <https://www.python.org/>`_ and `NumPy <http://www.numpy.org/>`_.
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.
Installation
------------
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 setup.py 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).
Testing
-------
We use `pytest <https://pypi.python.org/pypi/pytest/>`_ for testing::
python -m pytest
.. _contact:
Contact
-------
To contact the author about tidynamics, you can either write an email to `Pierre de Buyl
<https://www.kuleuven.be/wieiswie/nl/person/00092351>`_ or use the `issue tracker
<https://github.com/pdebuyl-lab/tidynamics/issues>`_ of the GitHub project.
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