AiiDA plugin registry

[View on GitHub/register your package]

AiiDA plugin package "aiida-kkr"

< back to the registry index

General information

Current state: development Adds new functionality, not yet ready for production. Testing welcome!

Short description: AiiDA plugin for the KKR code

How to install: pip install aiida-kkr

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Philipp Ruessmann, Jens Broeder, Fabian Bertoldo


How to use from python: import aiida_kkr

Most recent version: 1.1.9-dev

Compatible with aiida-core: >=1.0.0b6,<2.0.0

Plugins provided by the package

Calculations 4 Parsers 4 Data 1 Workflows 9 Other (Console scripts) 1

CalcJobs and calculation functions (aiida.calculations)

  • kkr.kkr
    class aiida_kkr.calculations.kkr:KkrCalculation
  • kkr.kkrimporter
    class aiida_kkr.calculations.kkrimporter:KkrImporterCalculation
  • kkr.voro
    class aiida_kkr.calculations.voro:VoronoiCalculation
  • kkr.kkrimp
    class aiida_kkr.calculations.kkrimp:KkrimpCalculation

CalcJob parsers (aiida.parsers)

  • kkr.voroparser
    class aiida_kkr.parsers.voro:VoronoiParser
  • kkr.kkrparser
    class aiida_kkr.parsers.kkr:KkrParser
  • kkr.kkrimporterparser
    class aiida_kkr.parsers.kkrimporter:KkrImporterParser
  • kkr.kkrimpparser
    class aiida_kkr.parsers.kkrimp:KkrimpParser

Data node types (

  • kkr.kkrstructure

WorkChains and work functions (aiida.workflows)

  • kkr.scf
    class aiida_kkr.workflows.kkr_scf:kkr_scf_wc
  • kkr.dos
    class aiida_kkr.workflows.dos:kkr_dos_wc
  • kkr.eos
    class aiida_kkr.workflows.eos:kkr_eos_wc
  • kkr.startpot
    class aiida_kkr.workflows.voro_start:kkr_startpot_wc
  • kkr.check_mag
    class aiida_kkr.workflows.check_magnetic_state:kkr_check_mag_wc
  • kkr.convergence_check
    class aiida_kkr.workflows.check_para_convergence:kkr_check_para_wc
  • kkr.gf_writeout
    class aiida_kkr.workflows.gf_writeout:kkr_flex_wc
  • kkr.imp_sub
    class aiida_kkr.workflows.kkr_imp_sub:kkr_imp_sub_wc
  • kkr.imp
    class aiida_kkr.workflows.kkr_imp:kkr_imp_wc

Command-line scripts (console_scripts)

  • kkrstructure
    class aiida_kkr.cmdline.data_cli:cli