Metadata-Version: 2.0
Name: aiida-vasp
Version: 2.1.0
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.
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: tests
Provides-Extra: graphs
Provides-Extra: pre-commit
Provides-Extra: wannier
Requires-Dist: aiida-core[atomic_tools] (!=1.4.0,!=1.4.1,>=1.2.1)
Requires-Dist: subprocess32
Requires-Dist: pymatgen (<=2020.12.3)
Requires-Dist: lxml
Requires-Dist: packaging
Requires-Dist: parsevasp (>=2.0.1)
Provides-Extra: graphs
Requires-Dist: matplotlib; extra == 'graphs'
Provides-Extra: pre-commit
Requires-Dist: pre-commit (~=2.2); extra == 'pre-commit'
Requires-Dist: pylint (~=2.5.0); extra == 'pre-commit'
Provides-Extra: tests
Requires-Dist: aiida-export-migration-tests (==0.9.0); extra == 'tests'
Requires-Dist: pg8000 (~=1.13); extra == 'tests'
Requires-Dist: pgtest (>=1.3.1,~=1.3); extra == 'tests'
Requires-Dist: pytest (~=6.0); extra == 'tests'
Requires-Dist: pytest-timeout (~=1.3); extra == 'tests'
Requires-Dist: pytest-cov (~=2.7); extra == 'tests'
Requires-Dist: sqlalchemy-diff (~=0.1.3); extra == 'tests'
Requires-Dist: astroid (>=2.4.0); extra == 'tests'
Requires-Dist: toml (~=0.10.0); extra == 'tests'
Requires-Dist: coverage (<5.0); extra == 'tests'
Provides-Extra: wannier
Requires-Dist: aiida-wannier90; extra == 'wannier'

.. _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


