AiiDA plugin for the KKR code
Project description
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
Release history Release notifications | RSS feed
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