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Documentation Status Build Status codecov MIT license GitHub version PyPI version DOI

aiida-kkr

AiiDA plugin for the Jülich 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

Installation

$ 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

$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr
$ reentry scan -r aiida

Usage and Documentation

Contributing

Thank you for your interest in contributing to aiida-kkr. Check out our contributing guide for some information.