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

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

Contact: p.ruessmann@fz-juelich.de

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 (aiida.data)

• kkr.kkrstructure
  class aiida_kkr.data.kkrstructure:KkrstructureData

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