Metadata-Version: 2.1
Name: aiida-vasp
Version: 2.1.1
Summary: AiiDA Plugin for running VASP calculations.
Home-page: https://github.com/aiida-vasp/aiida-vasp
Author: Espen Flage-Larsen
Author-email: espen.flage-larsen@sintef.no
License: MIT License, see LICENSE.txt file.
Description: .. _getting_started:
        
        =================
        AiiDA VASP plugin
        =================
        
        .. |version| image:: https://img.shields.io/pypi/v/aiida-vasp
           :target: https://pypi.org/project/aiida-vasp/
           :alt: Stable version
        
        .. |status| image:: https://img.shields.io/pypi/status/aiida-vasp
           :target: https://pypi.org/project/aiida-vasp/
           :alt: PyPI - Status
        
        .. |versions| image:: https://img.shields.io/pypi/pyversions/aiida-vasp
           :target: https://pypi.org/project/aiida-vasp/
           :alt: Supported Python versions
        
        .. |build| image:: https://github.com/aiida-vasp/aiida-vasp/workflows/aiida-vasp/badge.svg
           :target: https://github.com/aiida-vasp/aiida-vasp/action
           :alt: Build status
        
        .. |coverage| image:: https://codecov.io/gh/espenfl/aiida-vasp/branch/master/graph/badge.svg
           :target: https://codecov.io/gh/espenfl/aiida-vasp
           :alt: Test coverage
        
        .. |doc| image:: https://readthedocs.org/projects/aiida-vasp/badge/?version=latest
           :target: http://aiida-vasp.readthedocs.io/en/latest/?badge=latest
           :alt: Documentation Status
        
        .. |downloads| image:: https://img.shields.io/pypi/dm/aiida-vasp
           :target: https://pypi.org/project/aiida-vasp/
           :alt: PyPI - Downloads/month
        
        .. |commits| image:: https://img.shields.io/github/commit-activity/m/aiida-vasp/aiida-vasp
           :target: https://github.com/aiida-vasp/aiida-vasp/commits/develop
           :alt: GitHub commit activity
        
        +---------+-------------------------------+
        | Release | |version| |status| |versions| |
        +---------+-------------------------------+
        | Build   | |build| |coverage| |doc|      |
        +---------+-------------------------------+
        | Stats   | |downloads| |commits|         |
        +---------+-------------------------------+
        
        
        This is a plugin to `AiiDA`_ to run calculations with the ab-initio program `VASP`_.
        
        Please have a look at the `AiiDA-VASP documentation`_ for instructions on how to install and use the plugin.
        
        Installing the plugin
        ---------------------
        
        #. If you are already using `AiiDA`_, simply activate the virtual environment associated with it, here assumed to be located in ``~/env/aiida-vasp``::
        
           $ source ~/env/aiida-vasp/bin/activate
        
        #. Otherwise, set up a new virtual environment::
        
           $ python -m venv ~/env/aiida-vasp
        
        #. And then enable the newly installed virtual environment::
        
           $ source ~/env/aiida-vasp/bin/activate
        
        #. Install the `AiiDA-VASP`_ plugin (and `AiiDA`_ if that is not already installed)::
        
           $ (aiida-vasp) pip install aiida-vasp
        
        #. Update the entry points that `AiiDA`_ are using::
        
           $ (aiida-vasp) reentry scan -r aiida
        
        This will automatically install the `AiiDA`_ python package(s) as well as any other dependencies of the plugin and register all the plugin classes with `AiiDA`_.
        
        Please consider that `AiiDA`_ have prerequisite that needs to be installed and ensured working. The steps above will not take care of this for you. Please consult `AiiDA prerequisites`_ and follow the instructions therein.
        
        .. _AiiDA: https://www.aiida.net
        .. _VASP: https://www.vasp.at
        .. _AiiDA documentation: http://aiida-core.readthedocs.io/en/latest/
        .. _AiiDA-VASP documentation: https://aiida-vasp.readthedocs.io/en/latest/
        .. _AiiDA-VASP: https://github.com/aiida-vasp/aiida-vasp
        .. _AiiDA prerequisites: https://aiida-core.readthedocs.io/en/latest/install/prerequisites.html
        
Keywords: vasp,aiida,wannier90,workflow,materials
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Framework :: AiiDA
Provides-Extra: pre-commit
Provides-Extra: tests
Provides-Extra: graphs
Provides-Extra: wannier
