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