Metadata-Version: 1.1
Name: seedmeopenmm
Version: 0.1.4
Summary: seedmeopenmm contains a stated data reporter that connects post Openmm simulation results to SeedMe
Home-page: https://github.com/sqamara/seedmeopenmm
Author: Sebastian Amara
Author-email: sqamara@ucsd.edu
License: BSD
Description: ===============================
        SeedMe OpenMM
        ===============================
        
        .. image:: https://img.shields.io/travis/sqamara/seedmeopenmm.svg
                :target: https://travis-ci.org/sqamara/seedmeopenmm
        
        .. image:: https://img.shields.io/pypi/v/seedmeopenmm.svg
                :target: https://pypi.python.org/pypi/seedmeopenmm
        
        
        SeedMe OpenMM contains a reporter that connects OpOpenMM and SeedMe
        
        * Free software: BSD license
        * Documentation: https://seedmeopenmm.readthedocs.org.
        
        Features
        --------
        
        The SeedMeStateDataReporter is an adaptation of the OpenMM StateDataReporter such that it functions in the same way, outputting information about the simulation, but reports the information in the form of tickers in a new collection on SeedMe.
        
        Installation
        --------
        
        Instal OpenMM
            conda install -c https://conda.binstar.org/omnia openmm 
        Perform the SeedMe Command Line setup 
            https://www.seedme.org/help/use/command-line/get-seedme-client
        Get your API key 
            https://www.seedme.org/help/use/get-apikey
        
        Usage
        --------
        
        The `SeedMeStateDataReporter` is used in the same way as the `StateDataReporter`.  Create a SeedMeStateDataReporter, then add it to the Simulation's list of reporters.  The set of data to write is configurable using boolean flags passed to the constructor.  By default the data is written in comma-separated-value (CSV) format, but you can specify a different separator to use.
        
        An example simulation can be found in the examples_ folder.
        
        .. _examples: https://github.com/paesanilab/seedmeopenmm/tree/master/examples
        
        Link to example output https://www.seedme.org/node/40083
        
        
        
        
        History
        -------
        
        0.1.0 (2015-07-02)
        ---------------------
        
        * First release on PyPI.
        
Keywords: seedmeopenmm
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
