Modules provided with aiida-kkr (API reference)

• Calculations
  • Voronoi
    • VoronoiCalculation
  • KKRcode
    • KkrCalculation
    • _update_params()
  • KKRcode - calculation importer
    • KkrImporterCalculation
  • KKRimp
    • KkrimpCalculation
    • get_ldaupot_text()
  • KKRnano
    • KKRnanoCalculation
• Workflows
  • Generate KKR start potential
    • kkr_startpot_wc
    • update_voro_input()
  • KKR scf cycle
    • create_scf_result_node()
    • get_site_symbols()
    • kkr_scf_wc
  • Density of states
    • kkr_dos_wc
  • Bandstructure
    • kkr_bs_wc
    • parse_BS_data()
    • set_energy_params()
  • Equation of states
    • get_primitive_structure()
    • kkr_eos_wc
    • rescale()
    • rescale_no_wf()
  • Find Green Function writeout for KKRimp
    • kkr_flex_wc
  • KKRhost Jij calculation
    • _make_nonco_angles()
    • kkr_jij_wc
  • KKRimp self-consistency
    • clean_raw_input()
    • clean_sfd()
    • extract_imp_pot_sfd()
    • kkr_imp_sub_wc
    • remove_out_pot_impcalcs()
  • KKRimp complete calculation
    • kkr_imp_wc
• Calculation parsers
  • Voronoi Parser
    • VoronoiParser
  • KKRcode Parser
    • KkrParser
  • KKRcode - calculation importer Parser
    • KkrImporterParser
  • KKRimp Parser
    • KkrimpParser
  • KKRnano Parser
    • KKRnanoParser
• Tools
  • Common (work)functions that need aiida
    • check_2Dinput_consistency()
    • generate_inputcard_from_structure()
    • get_inputs_common()
    • get_inputs_kkr()
    • get_inputs_kkrimp()
    • get_inputs_kkrimporter()
    • get_inputs_voronoi()
    • get_natyp()
    • get_parent_paranode()
    • get_username()
    • structure_from_params()
    • test_and_get_codenode()
    • update_params()
    • update_params_wf()
    • vca_check()
  • KKRimp tools
    • create_scoef_array()
    • find_neighbors()
    • get_distance()
    • get_structure_data()
    • make_scoef()
    • modify_potential
    • rotate_onto_z()
    • select_reference()
    • write_scoef()
    • write_scoef_full_imp_cls()
  • Plotting tools
    • _check_tk_gui()
    • _has_ase_notebook()
    • _in_notebook()
    • get_a0_from_node()
    • get_ef_from_parent()
    • get_node()
    • get_qdos_data_from_node()
    • get_qdos_filenames()
    • get_rms_kkrcalc_from_remote()
    • plot_imp_cluster()
    • plot_kkr
    • save_fig_to_file()
    • strucplot_ase_notebook()