Metadata-Version: 1.2
Name: dynasor
Version: 1.0
Summary: A tool for calculating dynamical structure factors
Home-page: http://dynasor.materialsmodeling.org/
Maintainer: The dynasor developers team
Maintainer-email: dynasor@materialsmodeling.org
License: UNKNOWN
Description: dynasor
        =======
        
        `dynasor <http://dynasor.materialsmodeling.org/>`_ is a simple tool for
        calculating total and partial dynamical structure factors as well as current
        correlation functions from molecular dynamics (MD) simulations. The main input
        consists of a trajectory output from a MD simulation, i.e., a file containing
        snapshots of the particle coordinates and optionally velocities that correspond
        to consecutive, equally spaced points in (simulation) time.
        
        dynasor can by itself read and parse standard ``lammpsdump``-style
        trajectories.  If ``libgmx`` (a library in the gromacs package) is available,
        dynasor can use it to read gromacs ``xtc``-files.  If VMD is available, dynasor
        can use VMD's molfileplugin to read other formats (with some limitations) as
        well.
        
        dynasor is controlled via command line options, provided at command invocation.
        Output can be written in the form of standard matlab/octave-stype `m`-files
        and/or python pickle-files.
        
        
        Documentation
        -------------
        
        A full documentation can be found in the `user guide
        <http://dynasor.materialsmodeling.org/>`_.
        
        
        
        Requirements
        ------------
        
        Python 3.5+, numpy, and a C99-complient C-compiler.
        
Platform: unix
Classifier: Development Status :: 5 - Production/Stable
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: C
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
