Metadata-Version: 1.1
Name: seedmeopenmm
Version: 0.1.1
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.
        ## How to use
        Perform the SeedMe Command Line setup (https://www.seedme.org/help/use/command-line/get-seedme-client)
        
        Add `from seedmestatedataeporter import SeedMeStateDataReporter` to your OpenMM python script.
        
        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.
        
        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
