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.. raw:: html
<p>
<a href="https://badge.fury.io/py/dynasor"><img src="https://badge.fury.io/py/dynasor.svg" alt="PyPI" height="18"></a>
<a href="https://anaconda.org/conda-forge/dynasor/"><img src="https://anaconda.org/conda-forge/dynasor/badges/version.svg" alt="Conda" height="18"></a>
</p>
:program:`dynasor` -- Correlations for everyone
***********************************************
:program:`dynasor` is a tool for calculating total and partial dynamic structure factors as well as related :ref:`correlation functions <theory>` from molecular dynamics (MD) simulations.
Analysis of these functions enables one to access the dynamics of a system without resorting to perturbative approaches.
By combining in particular the structure factor with the cross sections (or form factors) of, e.g., neutrons, X-rays or electrons, it is also possible to directly predict experimental spectra.
Specifically **dynasor** can be used to calculate the following quantities
* Partial and total dynamic structure factors, including the incoherent (or self) part
* Partial and total static structure factors
* Partial and total intermediate scattering functions
* Longitudinal and transverse, partial and total, current correlations
* Spectral energy densities
The main input consists of a trajectory from a MD simulation, i.e., a file containing snapshots of the particle coordinates, and optionally velocities that correspond to consecutively and equally spaced points in (simulation) time.
The following snippet illustrates how one can calculate dynamic structure factors from such a trajectory ::
traj = Trajectory('dump.xyz', trajectory_format='extxyz')
q_points = generate_spherical_qpoints(traj.cell, q_max=20)
sample = compute_dynamic_structure_factors(traj, q_points=q_points, dt=5, window_size=100)
sample.write_to_npz('test.npz')
:program:`dynasor` has been developed at Chalmers University of Technology in Gothenburg, Sweden, in the `Condensed Matter and Materials Theory division <http://www.materialsmodeling.org>`_
at the Department of Physics.
Please consult the :ref:`credits page <credits>` for information on how to cite :program:`dynasor`.
For questions and help please use the `dynasor discussion forum on matsci.org <https://matsci.org/dynasor>`_.
:program:`dynasor` and its development are hosted on `gitlab <https://gitlab.com/materials-modeling/dynasor>`_.
.. toctree::
:maxdepth: 2
:caption: Main
installation
theory
workflow
performance
faq
credits
.. toctree::
:maxdepth: 3
:caption: Tutorials
tutorials/index
gallery/index
.. toctree::
:maxdepth: 3
:caption: Function reference
interface_python/index
interface_cmdline
.. toctree::
:maxdepth: 2
:caption: Backmatter
bibliography
genindex
glossary
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