dftbplus_step

• dftbplus_step package
  • Submodules
  • dftbplus_step.band_structure module
    • BandStructure
      • BandStructure.analyze()
      • BandStructure.description_text()
      • BandStructure.get_input()
      • BandStructure.git_revision
      • BandStructure.header
      • BandStructure.kpoints()
      • BandStructure.version
    • fix_label()
  • dftbplus_step.band_structure_parameters module
    • BandStructureParameters
      • BandStructureParameters.parameters
  • dftbplus_step.band_structure_step module
    • BandStructureStep
      • BandStructureStep.create_node()
      • BandStructureStep.create_tk_node()
      • BandStructureStep.description()
      • BandStructureStep.my_description
  • dftbplus_step.base module
    • DftbBase
      • DftbBase.band_structure()
      • DftbBase.create_band_structure_data()
      • DftbBase.create_dos_data()
      • DftbBase.dos()
      • DftbBase.exe_config
      • DftbBase.find_previous_step()
      • DftbBase.geometry()
      • DftbBase.get_previous_charges()
      • DftbBase.is_runable
      • DftbBase.model
      • DftbBase.parse_results()
      • DftbBase.record_timing()
      • DftbBase.run()
    • TIMING_SPEC
    • redimension()
    • timing_descriptors()
  • dftbplus_step.choose_parameters module
    • ChooseParameters
      • ChooseParameters.analyze()
      • ChooseParameters.description_text()
      • ChooseParameters.get_input()
      • ChooseParameters.git_revision
      • ChooseParameters.header
      • ChooseParameters.is_runable
      • ChooseParameters.version
  • dftbplus_step.choose_parameters_parameters module
    • ChooseParametersParameters
      • ChooseParametersParameters.parameters
  • dftbplus_step.choose_parameters_step module
    • ChooseParametersStep
      • ChooseParametersStep.create_node()
      • ChooseParametersStep.create_tk_node()
      • ChooseParametersStep.description()
      • ChooseParametersStep.my_description
  • dftbplus_step.computational_models module
    • computational_models_metadata()
  • dftbplus_step.dftbplus module
    • Dftbplus
      • Dftbplus.analyze()
      • Dftbplus.create_parser()
      • Dftbplus.description_text()
      • Dftbplus.exe_config
      • Dftbplus.get_exe_config()
      • Dftbplus.git_revision
      • Dftbplus.run()
      • Dftbplus.set_id()
      • Dftbplus.version
    • deep_merge()
    • dict_to_hsd()
    • parse_gen_file()
  • dftbplus_step.dftbplus_parameters module
    • DftbplusParameters
      • DftbplusParameters.parameters
  • dftbplus_step.dftbplus_step module
    • DftbplusStep
      • DftbplusStep.create_node()
      • DftbplusStep.create_tk_node()
      • DftbplusStep.description()
      • DftbplusStep.my_description
  • dftbplus_step.dos module
    • DOS
      • DOS.analyze()
      • DOS.description_text()
      • DOS.get_input()
      • DOS.git_revision
      • DOS.header
      • DOS.kpoints()
      • DOS.version
  • dftbplus_step.dos_parameters module
    • DOSParameters
      • DOSParameters.parameters
  • dftbplus_step.dos_step module
    • DOSStep
      • DOSStep.create_node()
      • DOSStep.create_tk_node()
      • DOSStep.description()
      • DOSStep.my_description
  • dftbplus_step.energy module
    • Energy
      • Energy.analyze()
      • Energy.description_text()
      • Energy.get_input()
      • Energy.git_revision
      • Energy.header
      • Energy.make_plots()
      • Energy.version
  • dftbplus_step.energy_parameters module
    • EnergyParameters
      • EnergyParameters.output
      • EnergyParameters.parameters
  • dftbplus_step.energy_step module
    • EnergyStep
      • EnergyStep.create_node()
      • EnergyStep.create_tk_node()
      • EnergyStep.description()
      • EnergyStep.my_description
  • dftbplus_step.installer module
  • dftbplus_step.metadata module
    • metadata
  • dftbplus_step.optimization module
    • Optimization
      • Optimization.analyze()
      • Optimization.description_text()
      • Optimization.get_input()
      • Optimization.git_revision
      • Optimization.header
      • Optimization.version
  • dftbplus_step.optimization_parameters module
    • OptimizationParameters
      • OptimizationParameters.parameters
      • OptimizationParameters.update()
  • dftbplus_step.optimization_step module
    • OptimizationStep
      • OptimizationStep.create_node()
      • OptimizationStep.create_tk_node()
      • OptimizationStep.description()
      • OptimizationStep.my_description
  • dftbplus_step.slako module
    • add_wavefunction()
    • analyze_directory()
    • create_datafile()
    • find_sets()
    • list_partners()
    • parse_file()
    • partners()
    • partners2()
    • test_one()
  • dftbplus_step.tk_band_structure module
    • TkBandStructure
      • TkBandStructure.create_dialog()
      • TkBandStructure.reset_dialog()
      • TkBandStructure.right_click()
  • dftbplus_step.tk_choose_parameters module
    • TkChooseParameters
      • TkChooseParameters.create_dialog()
      • TkChooseParameters.reset_dialog()
      • TkChooseParameters.right_click()
    • expand_range_list()
  • dftbplus_step.tk_dftbplus module
    • TkDftbplus
      • TkDftbplus.create_dialog()
      • TkDftbplus.edit()
      • TkDftbplus.from_flowchart()
      • TkDftbplus.handle_dialog()
      • TkDftbplus.handle_help()
      • TkDftbplus.right_click()
      • TkDftbplus.update_flowchart()
  • dftbplus_step.tk_dos module
    • TkDOS
      • TkDOS.create_dialog()
      • TkDOS.reset_dialog()
      • TkDOS.right_click()
  • dftbplus_step.tk_energy module
    • TkEnergy
      • TkEnergy.create_dialog()
      • TkEnergy.reset_dialog()
      • TkEnergy.reset_energy_frame()
      • TkEnergy.reset_plotting()
      • TkEnergy.right_click()
  • dftbplus_step.tk_optimization module
    • TkOptimization
      • TkOptimization.create_dialog()
      • TkOptimization.reset_dialog()
      • TkOptimization.reset_optimization_frame()
      • TkOptimization.right_click()
  • Module contents