Metadata-Version: 2.1
Name: aiida-kkr
Version: 1.0.2
Summary: AiiDA plugin for the KKR code
Home-page: https://github.com/JuDFTteam/aiida-kkr
License: MIT
Keywords: material science,plots,visualization,aiida,dft
Author: Philipp Rüssmann
Author-email: p.ruessmann@fz-juelich.de
Requires-Python: >=2.7,<3.0
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Dist: aiida-core (==1.0.0a4)
Requires-Dist: bumpversion
Requires-Dist: masci-tools
Requires-Dist: pgtest
Requires-Dist: pytest-cov (>=2.5.0,<3.0.0)
Requires-Dist: seekpath
Requires-Dist: sphinx
Requires-Dist: sphinx_rtd_theme
Project-URL: Documentation, https://aiida-kkr.readthedocs.io
Project-URL: Repository, https://github.com/JuDFTteam/aiida-kkr
Description-Content-Type: text/markdown

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# aiida-kkr

AiiDA plugin for the KKR codes 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
$ git clone https://github.com/JuDFTteam/aiida-kkr

$ cd aiida-kkr
$ pip install -e .  # also installs aiida, if missing (but not postgres)
$ reentry scan -r aiida  
$ verdi quicksetup  # better to set up a new profile
$ verdi calculation plugins  # should now show kkr.* entrypoints
```

# Usage and Documentation

See http://aiida-kkr.readthedocs.io for user's guide and API reference.

# Contribting guide

* 

