Metadata-Version: 2.1
Name: aiida-kkr
Version: 1.1.10.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
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
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
Requires-Dist: aiida-core (<2.0.0,>=1.0.0b6)
Requires-Dist: masci-tools (>=0.3.10)
Requires-Dist: seekpath (>=1.9.2)
Requires-Dist: pgtest (>=1.3.0)
Requires-Dist: pytest-cov (>=2.5.0)
Requires-Dist: pytest-mpl (>=0.10)
Requires-Dist: pytest-timeout (>=1.3.3)
Requires-Dist: Sphinx (==1.8.2)
Requires-Dist: sphinx-rtd-theme (==0.4.2)
Requires-Dist: ase (<=3.17.0)
Requires-Dist: bump2version (>=0.5.10)
Provides-Extra: pre-commit
Requires-Dist: pre-commit (==1.11.0) ; extra == 'pre-commit'
Requires-Dist: yapf (==0.24.0) ; extra == 'pre-commit'
Requires-Dist: prospector (==0.12.11) ; extra == 'pre-commit'
Requires-Dist: pylint (==1.9.3) ; extra == 'pre-commit'

[![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)


# 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
* ~~import old calculations using the calculation importer~~ (only working with aiida-core<1.0, i.e. in aiida-kkr v0.1.2)


# 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

# Contribting guide

* Under construction
* ...



