Metadata-Version: 1.1
Name: aiida-vasp
Version: 0.2.3
Summary: AiiDA Plugin for running VASP calculations.
Home-page: https://github.com/DropD/aiida-vasp
Author: Rico Häuselmann
Author-email: haeuselm@epfl.ch
License: MIT License, see LICENSE.txt file.
Description-Content-Type: UNKNOWN
Description: =================
        AiiDA Vasp Plugin
        =================
        
        .. image:: https://travis-ci.org/DropD/aiida-vasp.svg?branch=develop
            :target: https://travis-ci.org/DropD/aiida-vasp
        
        .. image:: https://readthedocs.org/projects/aiida-vasp/badge/?version=latest
           :target: http://aiida-vasp.readthedocs.io/en/latest/?badge=latest
           :alt: Documentation Status
        
        .. image:: https://coveralls.io/repos/github/DropD/aiida-vasp/badge.svg?branch=coveralls
           :target: https://coveralls.io/github/DropD/aiida-vasp?branch=coveralls
        
        This is a plugin to `AiiDA <www.aiida.net/?page_id=264>`_ to run calculations with the ab-initio program `VASP <https://www.vasp.at/>`_.
        
        * `Documentation <https://aiida-vasp.readthedocs.org/en/latest>`_
        * `Changelog <https://github.com/DropD/aiida-vasp/blob/develop/CHANGELOG.md>`_
        
        Install and usage:
        ------------------
        
        Install AiiDA
        ~~~~~~~~~~~~~
        
        * Download, install and setup -> `aiida's documentation <http://aiida-core.readthedocs.org/en/stable/>`_
        
        Install this plugin
        ~~~~~~~~~~~~~~~~~~~
        
        From the aiida-vasp folder use::
        
           $ pip install .
           # or
           $ pip install -e . # <-- for plugin developers
        
        To test wether the installation was successful use::
        
           $ verdi calculation plugins 
        
           # example output:
        
           ## Pass as a further parameter one (or more) plugin names
           ## to get more details on a given plugin.
           * codtools.cifcellcontents
           * codtools.cifcodcheck
           * codtools.cifcodnumbers
           * codtools.ciffilter
           * codtools.cifsplitprimitive
           * quantumespresso.cp
           * quantumespresso.pw
           * quantumespresso.pwimmigrant
           * simpleplugins.templatereplacer
           * vasp.amn
           * vasp.scf
           * vasp.nscf
           * vasp.vasp
           * vasp.wannier
        
        You should see vasp.* in the list
        
        Configure the code
        ~~~~~~~~~~~~~~~~~~
        
        See `aiida docs <http://aiida-core.readthedocs.org/en/stable/setup/computerandcodes.html#computer-setup-and-configuration>`_
        on how to set up computers and codes. Note that you need at least one computer configured and a VASP executable on it
        in order to use this plugin.
        
        Using this plugin
        ~~~~~~~~~~~~~~~~~
        
        For a tryout session, use the script ``run_vasp.py`` in the examples folder. Assuming you have already set up a code and computer, usage is as follows::
        
           $ python run_vasp.py --help  # shows help message
           $ # first time you need to import the potentials
           $ python run_vasp.py --import-from=<path-to-potentials-folder> --queue=<your-compute-queue> <code> <computer>
             ... will take a while the first time due to importing potentials
           $ # from  now on you can simply run
           $ # python run_vasp.py --queue=<queue> <code> <computer>
           $ verdi calculation list
             .. should contain a vasp calculation
        
        
        
Keywords: vasp,aiida,wannier90,workflow,materials
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Physics
