Metadata-Version: 2.1
Name: aiida-kkr
Version: 1.1.11.dev0
Summary: AiiDA plugin for the KKR code
Home-page: https://github.com/JuDFTteam/aiida-kkr
Author: Philipp Ruessmann, Jens Broeder, Fabian Bertoldo
Author-email: p.ruessmann@fz-juelich.de
License: MIT
Download-URL: https://github.com/JuDFTteam/aiida-kkr
Description: [![Documentation Status](https://readthedocs.org/projects/aiida-kkr/badge/?version=latest)](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest)
        [![Build Status](https://travis-ci.org/JuDFTteam/aiida-kkr.svg?branch=master)](https://travis-ci.org/JuDFTteam/aiida-kkr)
        [![codecov](https://codecov.io/gh/JuDFTteam/aiida-kkr/branch/master/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/aiida-kkr)
        [![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT)
        [![GitHub version](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr.svg)](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr)
        [![PyPI version](https://badge.fury.io/py/aiida-kkr.svg)](https://badge.fury.io/py/aiida-kkr)
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3628251.svg)](https://doi.org/10.5281/zenodo.3628251)
        
        
        
        # aiida-kkr
        
        [AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
        
        ## Features
        
        * KKR calculations for bulk and interfaces
        * treatment of alloys using VCA or CPA
        * self-consistency, DOS and bandstructure calculations
        * extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)
        * impurity embedding solving the Dyson equation
        
        
        # Installation
        
        ```shell
        $ pip install aiida-kkr  # install latest version of aiida-kkr (published on pypi.org)
        $ reentry scan -r aiida  # update entry points, needed in order to find kkr.* entrypoints in aiida
        
        # setupt aiida if this was not done already:
        $ verdi quicksetup  # better to set up a new profile
        $ verdi calculation plugins  # should now show kkr.* entrypoints
        ```
        
        for developer version download the repository and install the downloaded version
        ```shell
        $ git clone https://github.com/JuDFTteam/aiida-kkr.git
        $ pip install -e aiida-kkr
        $ reentry scan -r aiida
        ```
        
        # Usage and Documentation
        
        * see http://aiida-kkr.readthedocs.io for user's guide and API reference.
        * check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
        
        # Contributing
        
        Thank you for your interest in contributing to aiida-kkr. 
        Check out our [contributing guide](CONTRIBUTING.md) for some information.
        
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Provides-Extra: pre-commit
