Metadata-Version: 1.1
Name: mdsynthesis
Version: 0.6.0
Summary: a persistence engine for molecular dynamics data
Home-page: http://mdsynthesis.readthedocs.org/
Author: David Dotson
Author-email: dotsdl@gmail.com
License: GPL 2
Description: =============================================================
        MDSynthesis: a persistence engine for molecular dynamics data
        =============================================================
        
        |zen| |docs| |build| |cov|
        
        As computing power increases, it is now possible to produce hundreds of
        molecular dynamics simulation trajectories that vary widely in length,
        system size, composition, starting conditions, and other parameters. Managing
        this complexity in ways that allow use of the data to answer scientific
        questions has itself become a bottleneck. MDSynthesis is an answer to this
        problem.
        
        Built on top of `datreant`_, MDSynthesis gives a Pythonic interface to
        molecular dynamics trajectories using `MDAnalysis`_, giving the ability to work
        with the data from many simulations scattered throughout the filesystem
        with ease. It makes it possible to write analysis code that can work across
        many varieties of simulation, but even more importantly, MDSynthesis allows
        interactive work with the results from hundreds of simulations at once without
        much effort. 
        
        Efficiently store intermediate data from individual simulations for easy recall
        -------------------------------------------------------------------------------
        The MDSynthesis **Sim** object gives an interface to raw simulation data
        through `MDAnalysis`_. Data structures generated from raw trajectories (pandas
        objects, numpy arrays, or any pure python structure) can then be stored and
        easily recalled later. Under the hood, datasets are stored in the efficient
        HDF5 format when possible.
        
        .. _MDAnalysis: http://www.mdanalysis.org
        
        Powered by ``datreant`` under the hood
        --------------------------------------
        MDSynthesis is built on top of the general-purpose `datreant`_ library.  The
        Sim is a `Treant`_ with special features for working with molecular dynamics
        data, but every feature of datreant applies to MDSynthesis.
        
        .. _Treant: http://datreant.readthedocs.org/en/latest/treants.html
        
        Documentation
        =============
        A brief user guide is available on `Read the Docs
        <http://mdsynthesis.readthedocs.org/>`__.
        
        Contributing
        ============
        This project is still under heavy development, and there are certainly rough
        edges and bugs. Issues and pull requests welcome!
        
        MDSynthesis follows the development model of `datreant`_; see the
        `contributor's guide`_ to learn how to get started with contributing back.
        
        .. _datreant: http://datreant.readthedocs.org/
        .. _`contributor's guide`: http://datreant.readthedocs.org/en/latest/contributing.html
        
        .. |docs| image:: https://readthedocs.org/projects/mdsynthesis/badge/?version=develop
            :alt: Documentation Status
            :scale: 100%
            :target: https://readthedocs.org/projects/mdsynthesis
        
        .. |build| image:: https://travis-ci.org/datreant/MDSynthesis.svg?branch=develop
            :alt: Build Status
            :target: https://travis-ci.org/datreant/MDSynthesis
        
        .. |cov| image:: http://codecov.io/github/datreant/MDSynthesis/coverage.svg?branch=develop
            :alt: Code Coverage
            :scale: 100%
            :target: http://codecov.io/github/datreant/MDSynthesis?branch=develop
        
        .. |zen| image:: https://zenodo.org/badge/doi/10.5281/zenodo.18851.svg   
            :alt: Citation
            :target: http://dx.doi.org/10.5281/zenodo.18851
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Software Development :: Libraries :: Python Modules
