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AiiDA plugin "aiida-kkr"

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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

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

Entry points provided by the plugin

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

Calculation plugins (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

Calculation 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 types (aiida.data)

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

Workflows and WorkChains (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 script utilities (console_scripts)

  • kkrstructure
    class aiida_kkr.cmdline.data_cli:cli