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
If you use this plugin please cite:
The ArXiv preprint can be found here:
$ 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
To install the developer version download the repository and install the downloaded version (see setup.json
for a list of optional packages that are installed with the extras given in []
)
$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr[testing,devtools,docs]
$ reentry scan -r aiida
- The
aiida-kkr
plugin uses thease
andpymatgen
packages for structure conversions. - For
aiida-core>=1.5,<1.6
make sure to use the requirements specified inrequirements_aiida-core_1.5.txt
(usepip install -r requirements_aiida-core_1.5.txt aiida-kkr
for the installation to overwrite the aiida-core dependency). - Other extras that can be optionally installed with
aiida-kkr
arepre-commit
which installes the pre-commit hooks that allow style (yapf
) and static code checking (pylint
)testing
which installspytest
and all extension used in the testsdocs
which installsSphinx
to build the documentationdevtools
which installs tools that might be helpful during development
- see http://aiida-kkr.readthedocs.io for user's guide and API reference.
- check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
Thank you for your interest in contributing to aiida-kkr. Check out our contributing guide for some information.