Metadata-Version: 1.1
Name: ExAMS
Version: 0.2
Summary: Package to implement analysis on data from multiple replicas of molecular simulation, producing visual outputs.
Home-page: UNKNOWN
Author: Dr. Ardita Shkurti
Author-email: ardita.shkurti@gmail.com
License: BSD license or similar.
Download-URL: https://bitbucket.org/ExAMS/exams/get/exams-0.2.tar.gz
Description: # README #
        
        ### What is this repository for? ###
        
        The ExAMS packages is born after assembling together several python little programs that were initially used to analyse one dataset. The goal is to provide a package that could be used for analogue analysis of other datasets.
        
        This package will be progressively extended with further analysis and visualisation facilities.
        
        ### How do I get set up? ###
        
        * Downloading and installing ExAMS
        
        Use git to download the ExAMS package:
        
        ```
        #!shell
        
        git clone https://username@bitbucket.org/ExAMS/exams.git
        
        ```
        After the download is complete change into the ExAMS directory and run the setup script:
        
        ```
        #!shell
        
        cd ExAMS
        python setup.py install --user
        
        ```
        
        If you are working in a C shell, remember to type a rehash command in order to refresh the PATH variable that will now contain the path to the ExAMS executable:
        
        ```
        #!shell
        
        rehash
        ```
        
        Verify the installation by typing:
        
        ```
        #!shell
        
        ExAMS -h
        ```
        
        or simply start just with:
        
        ```
        #!shell
        
        ExAMS -h
        ```
        
        * Dependencies
        
        Before installing the ExAMS package you will need to install the following packages: *numpy* (minimum version 1.0.3), *MDAnalysis* and *argh*. *MDAnalysis* will most likely require to have the *setuptools* package installed. Moreover, since it is a package that integrates several C++ modules inside it, it will require to have *gcc* and *g++* compilers of a version possibly greater than 4.3.
        
        Therefore type in order:
        
        ```
        #!shell
        
        pip install numpy --user
        pip install setuptools --user
        pip install MDAnalysis --user
        ```
        
        * How to run tests
        
        In the test folder inside the ExAMS folder, you will find 3 shell scripts, each of which containing the commands to run ExAMS selecting one of the options of the ExAMS package. The data (necessary input files) for the *option3.sh* script is provided while the data for the other two scripts is assumed to be stored in the workstations (of CBS). Please, feel free to modify the scripts and produce your own scripts using ExAMS according to your needs.
        
        ### Who do I talk to? ###
        
        * ardita.shkurti@gmail.com (Repo owner/admin)
        * charles.laughton@nottingham.ac.uk
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Environment :: Console
Classifier: License :: OSI Approved :: Python Software Foundation License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.5
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Utilities
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
