Metadata-Version: 2.0
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
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
Requires-Dist: aiida-core[atomic_tools] (>=0.11.0)
Requires-Dist: ase
Requires-Dist: chainmap
Requires-Dist: click
Requires-Dist: py
Requires-Dist: pymatgen
Requires-Dist: pyparsing
Requires-Dist: scipy
Requires-Dist: six
Requires-Dist: subprocess32
Provides-Extra: dev
Requires-Dist: coverage; extra == 'dev'
Requires-Dist: flake8; extra == 'dev'
Requires-Dist: packaging; extra == 'dev'
Requires-Dist: pgtest (>=1.1.0); extra == 'dev'
Requires-Dist: pre-commit; extra == 'dev'
Requires-Dist: prospector; extra == 'dev'
Requires-Dist: pylint; extra == 'dev'
Requires-Dist: pytest; extra == 'dev'
Requires-Dist: pytest-cov; extra == 'dev'
Requires-Dist: yapf; extra == 'dev'
Provides-Extra: graphs
Requires-Dist: matplotlib; extra == 'graphs'
Provides-Extra: regen_default_paws
Requires-Dist: lxml; extra == 'regen_default_paws'
Provides-Extra: test
Requires-Dist: aiida-pytest; extra == 'test'
Provides-Extra: wannier
Requires-Dist: aiida-wannier90; extra == 'wannier'

=================
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




