Metadata-Version: 2.1
Name: pinda
Version: 0.0.6
Summary: Pip-INstallable Dockerized Applications
Home-page: https://bitbucket.org/claughton/pinda
Author: Charlie Laughton
Author-email: charles.laughton@nottingham.ac.uk
License: UNKNOWN
Description: # pinda
        
        Pip-INstallable Dockerized Applications
        
        *pinda* is designed to deliver dockerized versions of software packages that have a user interface that is as identical
        as possible to what would be available if the package was installed in the conventional way.
        
        For example, to install Gromacs version 2018:
        ```
        % pinda install gromacs 2018
        ```
        Once the installation is complete, you will find the 'gmx' command in your path.
        
        ## Installation:
        
        Easiest via pip:
        ```
        % pip install pinda
        ```
        
        ## Usage:
        
        To see a list of packages available via *pinda*:
        ```
        % pinda list
          amber      16         Amber and AmberTools version 16
          amber      18         Amber and AmberTools version 18
          ambertools 16         AmberTools version 16
          ambertools 18         AmberTools version 18
        * gromacs    2018       Gromacs version 2018
          gromacs    2018-cuda  Gromacs version 2018 with CUDA support
        * obabel     2.4.1      Open Babel version 2.4.1
          vina       1.1.2      AutoDock Vina and selected AutoDock Tools
        %
        ```
        Packages that you have already installed are asterisked.
        
        **NOTE**: Because of license restrictions you may find that you can't actually run certain 
        packages (e.g. Amber) - see [here](https://bitbucket.org/claughton/amber_docker) for some help on this.
        
        To install a package:
        ```
        % pinda install ambertools 18
        %
        ```
        
        To uninstall a package:
        ```
        % pinda uninstall obabel 2.4.1
        %
        ```
        
        ## Limitations:
        
        You need to have Docker installed on your machine. The containerised versions of the applications can
        only 'see' files that are in the directory a command in invoked from, or a subdirectory of this, so for example:
        ```
        % gmx mdrun -s bpti.tpr # This is fine
        % gmx mdrun -s ../bpti.tpr # This won't work
        ```
        
        ## Author:
        
        Charlie Laughton charles.laughton@nottingham.ac.uk
        
        ## License:
        
        BSD 3-clause
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: BSD License
Classifier: Development Status :: 3 - Alpha
Description-Content-Type: text/markdown
