AiiDA plugin for the KKR code
Project description
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
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.
- check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
Contribting guide
- Under construction
- ...
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
aiida-kkr-1.1.10.tar.gz
(226.0 kB
view hashes)
Built Distributions
aiida_kkr-1.1.10-py3-none-any.whl
(267.7 kB
view hashes)
aiida_kkr-1.1.10-py2-none-any.whl
(267.7 kB
view hashes)
Close
Hashes for aiida_kkr-1.1.10-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b500eccf8f4cbcdd30725b5670beb89da17d8c0729147f5f2f3759f049083cab |
|
MD5 | 0bee9b72b4886a6b537d60c72ef87bf6 |
|
BLAKE2b-256 | ffacd78f8dcd2cd933a0b9604179f508907047f4a24ba98118d1f58266a97234 |
Close
Hashes for aiida_kkr-1.1.10-py2-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b2c8b0f85b32b8227d7225a32e955f05176b63f32ae702f5d2b5fdd5ff2a680f |
|
MD5 | 7d3154fbe76dbdf62c3fc87c0bb7c899 |
|
BLAKE2b-256 | 187e947b9cad7f04fda4579722c6691e31cd2eddeeb6a675c257250629d5daac |