Metadata-Version: 2.1
Name: sdanalysis
Version: 0.9.2
Summary: Statistical dynamics analysis of molecular dynamics trajectories.
Home-page: https://github.com/malramsay64/statdyn-analysis
Author: Malcolm Ramsay
Author-email: malramsay64@gmail.com
License: UNKNOWN
Description: Statdyn Analysis
        ================
        
        [![Build Status](https://travis-ci.org/malramsay64/statdyn-analysis.svg?branch=master)](https://travis-ci.org/malramsay64/statdyn-analysis)
        [![Documentation Status](https://readthedocs.org/projects/statdyn-analysis/badge/?version=latest)](https://statdyn-analysis.readthedocs.io/en/latest/?badge=latest)
        [![codecov](https://codecov.io/gh/malramsay64/statdyn-analysis/branch/master/graph/badge.svg)](https://codecov.io/gh/malramsay64/statdyn-analysis)
        [![Anaconda-Server Badge](https://anaconda.org/malramsay/sdanalysis/badges/installer/conda.svg)](https://conda.anaconda.org/malramsay)
        [![Anaconda-Server Badge](https://anaconda.org/malramsay/sdanalysis/badges/version.svg)](https://anaconda.org/malramsay/sdanalysis)
        [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/python/black)
        
        This is a set of scripts that use
        [Hoomd](https://bitbucket.org/glotzer/hoomd-blue) to perform the Molecular
        dynamics simulations of a glass forming molecular liquid. There is a particular
        focus on understanding the dynamic properties of these molecules.
        
        Note that this is still very early alpha software and there are likely to be
        large breaking changes that occur.
        
        Installation
        ------------
        
        The simplest method of installation is using `conda`. To install
        
            conda install -c malramsay statdyn-analysis
        
        It is also possible to set the repository up as a development environment,
        in which case cloning the repository and installing is possible by running
        
            git clone https://github.com/malramsay64/statdyn-analysis.git
            cd statdyn-analysis
            conda env create
            source activate sdanalysis-dev
            python setup.py develop
        
        Once the environment is setup the tests can be run with
        
            pytest
        
        Running Analysis
        -------------------
        
        Dynamics of a trajectory can be computed using the command
        
            sdanalysis comp-dynamics trajectory-Trimer-13.50-1.20.gsd
        
        which will generate an hdf5 file of the same name containing a single table,
        `dynamics` which has all the dynamic quantities tabulated. This also includes
        a start index, over which statistics can be computed.
        
        Finally the command
        
            sdanalysis figure
        
        will open up a bokeh server which will allow for the interactive visualisation
        of all `dump-*.gsd` files in the current directory.
        
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: dev
Provides-Extra: docs
Provides-Extra: tests
