aiida-kkr 1.1.2.dev0

AiiDA plugin for the KKR code

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

$ 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