Skip to main content

AiiDA plugin for the KKR code

Project description

Documentation Status Build Status codecov MIT license GitHub version PyPI version


AiiDA plugin for the Jülich KKR codes plus workflows and utility.


  • 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)


$ pip install aiida-kkr  # install latest version of aiida-kkr (published on
$ 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

$ git clone
$ pip install -e aiida-kkr
$ reentry scan -r aiida

Usage and Documentation

Contribting guide

  • Under construction
  • ...

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for aiida-kkr, version 1.1.10
Filename, size File type Python version Upload date Hashes
Filename, size aiida_kkr-1.1.10-py2-none-any.whl (267.7 kB) File type Wheel Python version py2 Upload date Hashes View
Filename, size aiida_kkr-1.1.10-py3-none-any.whl (267.7 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size aiida-kkr-1.1.10.tar.gz (226.0 kB) File type Source Python version None Upload date Hashes View

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page