aiida_vasp package

AiiDA plugin for running and managing VASP calculations.

Subpackages

• aiida_vasp.assistant package
  • Submodules
    • ChargeEnum
      • ChargeEnum.ATOMIC
      • ChargeEnum.CHARGE
      • ChargeEnum.CONSTANT_ATOMIC
      • ChargeEnum.CONSTANT_CHARGE
      • ChargeEnum.POTENTIAL
      • ChargeEnum.WAVE
    • IntSmearingEnum
      • IntSmearingEnum.FERMI
      • IntSmearingEnum.GAUSSIAN
      • IntSmearingEnum.MP
      • IntSmearingEnum.PARTIAL
      • IntSmearingEnum.TETRA
    • OrbitEnum
      • OrbitEnum.ATOM
      • OrbitEnum.ATOM_LM
      • OrbitEnum.ATOM_LM_PHASE
      • OrbitEnum.ATOM_LM_WAVE
      • OrbitEnum.NO_RWIGS_ATOM
      • OrbitEnum.NO_RWIGS_ATOM_LM
      • OrbitEnum.NO_RWIGS_ATOM_LM_PHASE
      • OrbitEnum.NO_RWIGS_ATOM_LM_PHASE_AUTO
      • OrbitEnum.get_lorbit_from_combination()
    • ParameterSetFunctions
      • ParameterSetFunctions.set_ediffg()
      • ParameterSetFunctions.set_encut()
      • ParameterSetFunctions.set_ibrion()
      • ParameterSetFunctions.set_icharg()
      • ParameterSetFunctions.set_isif()
      • ParameterSetFunctions.set_ismear()
      • ParameterSetFunctions.set_lorbit()
      • ParameterSetFunctions.set_nsw()
    • ParametersMassage
      • ParametersMassage.parameters
    • ParserSettingsChecker
      • ParserSettingsChecker.check()
      • ParserSettingsChecker.check_born_charges()
      • ParserSettingsChecker.check_dynmat()
      • ParserSettingsChecker.check_maximum_stress()
      • ParserSettingsChecker.check_wavecar_chgcar()
    • RelaxAlgoEnum
      • RelaxAlgoEnum.IONIC_RELAXATION_CG
      • RelaxAlgoEnum.IONIC_RELAXATION_RMM_DIIS
      • RelaxAlgoEnum.NO_UPDATE
    • RelaxModeEnum
      • RelaxModeEnum.POS_ONLY
      • RelaxModeEnum.POS_SHAPE
      • RelaxModeEnum.POS_SHAPE_VOL
      • RelaxModeEnum.SHAPE_ONLY
      • RelaxModeEnum.SHAPE_VOL
      • RelaxModeEnum.VOL_ONLY
      • RelaxModeEnum.get_isif_from_dof()
    • check_inputs()
    • inherit_and_merge_parameters()
• aiida_vasp.calcs package
  • Submodules
    • VaspCalcBase
      • VaspCalcBase.check_restart_folder()
      • VaspCalcBase.define()
      • VaspCalcBase.max_retrieve_list()
      • VaspCalcBase.prepare_for_submission()
      • VaspCalcBase.remote_copy_restart_folder()
      • VaspCalcBase.store()
      • VaspCalcBase.verify_inputs()
      • VaspCalcBase.write_additional()
    • VaspImmigrant
      • VaspImmigrant.define()
      • VaspImmigrant.get_builder_from_folder()
      • VaspImmigrant.get_inputs_from_folder()
      • VaspImmigrant.run()
    • get_chgcar_input()
    • get_incar_input()
    • get_kpoints_input()
    • get_poscar_input()
    • get_potcar_input()
    • get_wavecar_input()
    • VaspNEBCalculation
      • VaspNEBCalculation.define()
      • VaspNEBCalculation.prepare_for_submission()
      • VaspNEBCalculation.remote_copy_restart_folder()
      • VaspNEBCalculation.verify_inputs()
      • VaspNEBCalculation.write_incar()
      • VaspNEBCalculation.write_neb_poscar()
    • ensure_structure_data()
    • image_folder_paths()
    • VaspCalculation
      • VaspCalculation.define()
      • VaspCalculation.immigrant()
      • VaspCalculation.prepare_for_submission()
      • VaspCalculation.verify_inputs()
      • VaspCalculation.write_additional()
      • VaspCalculation.write_chgcar()
      • VaspCalculation.write_incar()
      • VaspCalculation.write_kpoints()
      • VaspCalculation.write_poscar()
      • VaspCalculation.write_potcar()
      • VaspCalculation.write_wavecar()
    • ordered_unique_list()
    • ordered_unique_symbols()
    • Vasp2w90Calculation
      • Vasp2w90Calculation.define()
      • Vasp2w90Calculation.new_wannier_parameters()
      • Vasp2w90Calculation.prepare_for_submission()
      • Vasp2w90Calculation.write_additional()
      • Vasp2w90Calculation.write_win()
    • DictToWin
      • DictToWin.parse()
• aiida_vasp.commands package
  • Submodules
    • detect_old_style_groups()
    • try_grab_description()
• aiida_vasp.data package
  • Submodules
    • ArchiveData
      • ArchiveData.add_file()
      • ArchiveData.archive()
      • ArchiveData.get_archive()
      • ArchiveData.get_archive_list()
      • ArchiveData.store()
    • ChargedensityData
    • PotcarData
      • PotcarData.export_family_archive()
      • PotcarData.export_family_folder()
      • PotcarData.file_not_uploaded()
      • PotcarData.find()
      • PotcarData.find_file_node()
      • PotcarData.get_content()
      • PotcarData.get_family_names()
      • PotcarData.get_full_names()
      • PotcarData.get_or_create()
      • PotcarData.get_or_create_from_contents()
      • PotcarData.get_or_create_from_file()
      • PotcarData.get_potcar_group()
      • PotcarData.get_potcar_groups()
      • PotcarData.get_potcars_dict()
      • PotcarData.get_potcars_from_structure()
      • PotcarData.query_by_attrs()
      • PotcarData.set_potcar_file_node()
      • PotcarData.store()
      • PotcarData.upload_potcar_family()
    • PotcarFileData
      • PotcarFileData.add_file()
      • PotcarFileData.export_archive()
      • PotcarFileData.export_file()
      • PotcarFileData.get_content()
      • PotcarFileData.get_contents_sha512()
      • PotcarFileData.get_file_obj()
      • PotcarFileData.get_file_obj_and_tar_obj()
      • PotcarFileData.get_file_sha512()
      • PotcarFileData.get_or_create()
      • PotcarFileData.get_or_create_from_contents()
      • PotcarFileData.init_with_kwargs()
      • PotcarFileData.store()
    • PotcarGroup
    • PotcarMetadataMixin
      • PotcarMetadataMixin.element
      • PotcarMetadataMixin.exists()
      • PotcarMetadataMixin.find()
      • PotcarMetadataMixin.find_one()
      • PotcarMetadataMixin.full_name
      • PotcarMetadataMixin.functional
      • PotcarMetadataMixin.original_file_name
      • PotcarMetadataMixin.potential_set
      • PotcarMetadataMixin.query_by_attrs()
      • PotcarMetadataMixin.sha512
      • PotcarMetadataMixin.symbol
      • PotcarMetadataMixin.title
      • PotcarMetadataMixin.verify_unique()
    • PotcarWalker
      • PotcarWalker.file_dispatch()
      • PotcarWalker.handle_tarfile()
      • PotcarWalker.walk()
    • VersioningMixin
      • VersioningMixin.model_version
      • VersioningMixin.old_versions_in_db()
      • VersioningMixin.set_version()
    • by_older()
    • by_user()
    • extract_tarfile()
    • migrate_potcar_group()
    • normalize_potcar_contents()
    • sha512_potcar()
    • temp_dir()
    • temp_potcar()
    • WavefunData
• aiida_vasp.parsers package
  • Subpackages
    • aiida_vasp.parsers.content_parsers package
      • Submodules
  • Submodules
    • BaseParser
      • BaseParser.parse()
    • list_files_recursive()
    • NEBNodeComposer
      • NEBNodeComposer.COMBINED_NODES
      • NEBNodeComposer.COMBINED_QUANTITY
      • NEBNodeComposer.compose_nodes()
      • NEBNodeComposer.get_image_str()
      • NEBNodeComposer.get_num_images()
    • NEBParsableQuantities
    • NEBSettings
      • NEBSettings.NODES
    • VtstNebParser
      • VtstNebParser.COMPOSER_CLASS
      • VtstNebParser.get_num_images()
    • NodeComposer
      • NodeComposer.compose_core_array()
      • NodeComposer.compose_core_array_bands()
      • NodeComposer.compose_core_array_kpoints()
      • NodeComposer.compose_core_array_trajectory()
      • NodeComposer.compose_core_dict()
      • NodeComposer.compose_core_structure()
      • NodeComposer.compose_node()
      • NodeComposer.compose_nodes()
      • NodeComposer.failed
      • NodeComposer.successful
    • clean_nan_values()
    • ParsableQuantities
      • ParsableQuantities.add_parsable_quantity()
      • ParsableQuantities.equivalent_quantity_keys
      • ParsableQuantities.quantity_keys_to_content
      • ParsableQuantities.quantity_keys_to_parse
      • ParsableQuantities.setup()
    • CONTENT_PARSER_SETS
    • ParserDefinitions
      • ParserDefinitions.add_parser_definition()
      • ParserDefinitions.parser_definitions
    • ParserSettings
      • ParserSettings.NODES
      • ParserSettings.add_output_node()
      • ParserSettings.critical_notifications_to_check
      • ParserSettings.get()
      • ParserSettings.output_nodes_dict
      • ParserSettings.quantity_names_to_parse
      • ParserSettings.settings
      • ParserSettings.update_quantities_to_parse()
    • NotificationComposer
      • NotificationComposer.brmix
      • NotificationComposer.compose()
      • NotificationComposer.edddav_zhegv
      • NotificationComposer.eddrmm_zhegv
    • VaspParser
      • VaspParser.COMPOSER_CLASS
      • VaspParser.add_custom_node()
      • VaspParser.add_parsable_quantity()
      • VaspParser.add_parser_definition()
      • VaspParser.parse()
      • VaspParser.parser_settings
    • Vasp2w90Parser
      • Vasp2w90Parser.convert_kpoints()
      • Vasp2w90Parser.has_full_dat()
      • Vasp2w90Parser.parse_win()
      • Vasp2w90Parser.parse_with_retrieved()
      • Vasp2w90Parser.set_node()
• aiida_vasp.utils package
  • Subpackages
    • aiida_vasp.utils.fixtures package
      • Submodules
  • Submodules
    • aiida_version()
    • cmp_get_authinfo()
    • cmp_get_transport()
    • cmp_load_verdi_data()
    • cmp_version()
    • compress_cell()
    • compressed_structure()
    • copy_parameter()
    • create_authinfo()
    • displace_position()
    • displaced_structure()
    • get_current_user()
    • get_data_class()
    • get_data_node()
    • querybuild()
    • get_bs_dims()
    • get_efermi()
    • get_kp_labels()
    • get_kp_node()
    • plot_bands()
    • plot_bstr()
    • band_error()
    • band_gap()
    • bands_error()
    • compare_bands()
    • compare_from_window_wf()
    • get_band_properties()
    • get_band_properties_from_data()
    • get_outer_window()
    • make_reference_bands_inline()
    • plot_errors_vs_iwsize()
    • PawInfo
    • get_all()
    • get_recommendations()
    • delegate_method_kwargs()
    • DictWithAttributes
    • delete_keys_from_dict()
    • delete_nested_key()
    • find_key_in_dicts()
    • update_nested_dict()
    • copytree()
    • update_docstring()
    • fix_atom_order()
    • neb_interpolate()
    • compare_structures()
    • compose_exit_code()
    • fetch_k_grid()
    • prepare_process_inputs()
    • site_magnetization_to_magmom()
• aiida_vasp.workchains package
  • Submodules
    • BandsWorkChain
      • BandsWorkChain.define()
      • BandsWorkChain.finalize()
      • BandsWorkChain.get_kpoints_path()
      • BandsWorkChain.init_next_workchain()
      • BandsWorkChain.initialize()
      • BandsWorkChain.results()
      • BandsWorkChain.run_next_workchain()
      • BandsWorkChain.verify_next_workchain()
    • attach_labels()
    • seekpath_structure_analysis()
    • ConvergeWorkChain
      • ConvergeWorkChain.analyze_conv()
      • ConvergeWorkChain.analyze_pw_after_comp()
      • ConvergeWorkChain.analyze_pw_after_disp()
      • ConvergeWorkChain.analyze_pw_conv()
      • ConvergeWorkChain.define()
      • ConvergeWorkChain.finalize()
      • ConvergeWorkChain.init_comp_conv()
      • ConvergeWorkChain.init_converged()
      • ConvergeWorkChain.init_disp_conv()
      • ConvergeWorkChain.init_kpoints_conv_calc()
      • ConvergeWorkChain.init_next_workchain()
      • ConvergeWorkChain.init_pw_conv_calc()
      • ConvergeWorkChain.init_rel_conv()
      • ConvergeWorkChain.initialize()
      • ConvergeWorkChain.results()
      • ConvergeWorkChain.results_kpoints_conv_calc()
      • ConvergeWorkChain.results_pw_conv_calc()
      • ConvergeWorkChain.run_conv_calcs()
      • ConvergeWorkChain.run_kpoints_conv_calcs()
      • ConvergeWorkChain.run_kpoints_conv_comp_calcs()
      • ConvergeWorkChain.run_kpoints_conv_disp_calcs()
      • ConvergeWorkChain.run_next_workchain()
      • ConvergeWorkChain.run_pw_conv_calcs()
      • ConvergeWorkChain.run_pw_conv_comp_calcs()
      • ConvergeWorkChain.run_pw_conv_disp_calcs()
      • ConvergeWorkChain.store_conv()
      • ConvergeWorkChain.verify_next_workchain()
    • default_array()
    • store_conv_data()
    • store_conv_data_single()
    • store_conv_kgrid()
    • store_conv_pwcutoff()
    • VaspImmigrantWorkChain
      • VaspImmigrantWorkChain.define()
      • VaspImmigrantWorkChain.init_inputs()
    • MasterWorkChain
      • MasterWorkChain.define()
      • MasterWorkChain.extract_bands()
      • MasterWorkChain.extract_dos()
      • MasterWorkChain.finalize()
      • MasterWorkChain.init_bands()
      • MasterWorkChain.init_dos()
      • MasterWorkChain.init_prerun()
      • MasterWorkChain.init_workchain()
      • MasterWorkChain.initialize()
      • MasterWorkChain.loop_structures()
      • MasterWorkChain.run_next_workchain()
      • MasterWorkChain.verify_next_workchain()
    • VaspNEBWorkChain
      • VaspNEBWorkChain.define()
      • VaspNEBWorkChain.handle_unconverged()
      • VaspNEBWorkChain.handle_unfinished()
      • VaspNEBWorkChain.results()
      • VaspNEBWorkChain.setup()
    • get_ldau_keys()
    • RelaxWorkChain
      • RelaxWorkChain.analyze_convergence()
      • RelaxWorkChain.check_positions_convergence()
      • RelaxWorkChain.check_shape_convergence()
      • RelaxWorkChain.check_volume_convergence()
      • RelaxWorkChain.define()
      • RelaxWorkChain.finalize()
      • RelaxWorkChain.init_next_workchain()
      • RelaxWorkChain.init_relaxed()
      • RelaxWorkChain.initialize()
      • RelaxWorkChain.perform_relaxation()
      • RelaxWorkChain.perform_static()
      • RelaxWorkChain.results()
      • RelaxWorkChain.run_next_workchain()
      • RelaxWorkChain.run_next_workchains()
      • RelaxWorkChain.store_relaxed()
      • RelaxWorkChain.verify_next_workchain()
    • VaspWorkChain
      • VaspWorkChain.check_calc_is_finished()
      • VaspWorkChain.check_electronic_converged()
      • VaspWorkChain.check_ionic_converged()
      • VaspWorkChain.check_misc_output()
      • VaspWorkChain.define()
      • VaspWorkChain.handler_always_attach_outputs()
      • VaspWorkChain.handler_calculation_did_not_run()
      • VaspWorkChain.handler_electronic_conv()
      • VaspWorkChain.handler_electronic_conv_alt()
      • VaspWorkChain.handler_ionic_conv()
      • VaspWorkChain.handler_ionic_conv_enhanced()
      • VaspWorkChain.handler_misc_not_exist()
      • VaspWorkChain.handler_unfinished_calc_generic()
      • VaspWorkChain.handler_unfinished_calc_generic_alt()
      • VaspWorkChain.handler_unfinished_calc_ionic()
      • VaspWorkChain.handler_unfinished_calc_ionic_alt()
      • VaspWorkChain.handler_vasp_critical_error()
      • VaspWorkChain.ignore_nelm_breach_relax()
      • VaspWorkChain.init_inputs()
      • VaspWorkChain.is_noncollinear
      • VaspWorkChain.on_except()
      • VaspWorkChain.on_terminated()
      • VaspWorkChain.prepare_inputs()
      • VaspWorkChain.setup()
      • VaspWorkChain.update_magmom()
      • VaspWorkChain.verbose_report()
    • list_valid_objects_in_remote()