Index Symbols | _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W Symbols --alias aiida-vasp-launch command line option --as-archive aiida-vasp-potcar-exportfamily command line option --band-settings aiida-vasp-launch command line option --code aiida-vasp-import command line option aiida-vasp-launch command line option --converge-settings aiida-vasp-launch command line option --decompress aiida-vasp-tools-export command line option --description aiida-vasp-import command line option aiida-vasp-launch command line option aiida-vasp-potcar-listfamilies command line option aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option --dry-run aiida-vasp-potcar-exportfamily command line option aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option --dryrun aiida-vasp-launch command line option aiida-vasp-potcar-fix-inconsistent-symbols command line option --element aiida-vasp-potcar-listfamilies command line option --from-vasp-folder aiida-vasp-launch command line option --functional aiida-vasp-potcar-upload-from-pymatgen command line option --group aiida-vasp-import command line option aiida-vasp-launch command line option --incar-overrides aiida-vasp-launch command line option --include-chgcar aiida-vasp-import command line option --include-potcar aiida-vasp-tools-export command line option --include-wavecar aiida-vasp-import command line option --label aiida-vasp-import command line option aiida-vasp-launch command line option --match-existing aiida-vasp-launch command line option --max-size aiida-vasp-tools-remotepull command line option --max-wallclock-seconds aiida-vasp-launch command line option --name aiida-vasp-potcar-exportfamily command line option aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option --no-match-existing aiida-vasp-launch command line option --num-machines aiida-vasp-launch command line option --options aiida-vasp-launch command line option --overrides aiida-vasp-launch command line option --path aiida-vasp-potcar-exportfamily command line option aiida-vasp-potcar-uploadfamily command line option --potential-family aiida-vasp-import command line option --potential-mapping aiida-vasp-import command line option --preset aiida-vasp-launch command line option --profile aiida-vasp command line option --protocol aiida-vasp-launch command line option --quiet aiida-vasp-import command line option --relax-settings aiida-vasp-launch command line option --resources aiida-vasp-launch command line option --run-directly aiida-vasp-launch command line option --save-to aiida-vasp-tools-remotecat command line option --show-content aiida-vasp-presets command line option aiida-vasp-protocols command line option --show-each aiida-vasp-potcar-integrity command line option --stdout-file aiida-vasp-import command line option --stop-if-existing aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option --structure aiida-vasp-launch command line option --submit-daemon aiida-vasp-import command line option --symbol aiida-vasp-potcar-listfamilies command line option --tot-num-mpiprocs aiida-vasp-launch command line option --updates aiida-vasp-launch command line option --verbose aiida-vasp-potcar-exportfamily command line option --workchain-type aiida-vasp-launch command line option --yes aiida-vasp-import command line option aiida-vasp-launch command line option -al aiida-vasp-launch command line option -bs aiida-vasp-launch command line option -c aiida-vasp-import command line option aiida-vasp-launch command line option -cs aiida-vasp-launch command line option -D aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option -d aiida-vasp-import command line option aiida-vasp-launch command line option aiida-vasp-potcar-listfamilies command line option -dry aiida-vasp-launch command line option -e aiida-vasp-potcar-listfamilies command line option -f aiida-vasp-import command line option -fvf aiida-vasp-launch command line option -g aiida-vasp-import command line option aiida-vasp-launch command line option -l aiida-vasp-import command line option aiida-vasp-launch command line option -m aiida-vasp-import command line option aiida-vasp-launch command line option aiida-vasp-tools-remotepull command line option -n aiida-vasp-potcar-exportfamily command line option aiida-vasp-potcar-upload-from-pymatgen command line option aiida-vasp-potcar-uploadfamily command line option -nm aiida-vasp-launch command line option -np aiida-vasp-launch command line option -op aiida-vasp-launch command line option -ov aiida-vasp-launch command line option -p aiida-vasp command line option aiida-vasp-launch command line option aiida-vasp-potcar-exportfamily command line option aiida-vasp-potcar-uploadfamily command line option -pt aiida-vasp-launch command line option -q aiida-vasp-import command line option -r aiida-vasp-launch command line option -rd aiida-vasp-launch command line option -rs aiida-vasp-launch command line option -s aiida-vasp-launch command line option aiida-vasp-potcar-listfamilies command line option aiida-vasp-tools-remotecat command line option -u aiida-vasp-launch command line option -v aiida-vasp-potcar-exportfamily command line option -y aiida-vasp-import command line option aiida-vasp-launch command line option -z aiida-vasp-potcar-exportfamily command line option _ __all__ (in module aiida_vasp.commands) (in module aiida_vasp.common.builder_updater) (in module aiida_vasp.parsers.content_parsers) (in module aiida_vasp.protocols.generator) (in module aiida_vasp.utils.temp_profile) (in module aiida_vasp.workchains) (in module aiida_vasp.workchains.v2) __enter__() (aiida_vasp.utils.pmg.PymatgenAdapator method) __eq__() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) __exit__() (aiida_vasp.utils.pmg.PymatgenAdapator method) __getattr__() (aiida_vasp.utils.extended_dicts.DictWithAttributes method) __hash__() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) __repr__() (aiida_vasp.protocols.generator.BaseInputGenerator method) (aiida_vasp.utils.default_symbols.PawInfo method) __setattr__() (aiida_vasp.utils.extended_dicts.DictWithAttributes method) __str__() (aiida_vasp.utils.default_symbols.PawInfo method) __version__ (in module aiida_vasp) (in module aiida_vasp.workchains.v2.relax) _algo_switching (aiida_vasp.workchains.v2.vasp.VaspWorkChain attribute) _ALWAYS_RETRIEVE_LIST (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) (aiida_vasp.calcs.vasp.VaspCalculation attribute) _assign() (aiida_vasp.calcs.w90win.DictToWin class method) _attach_output_structure() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) _BASE_NAMESPACES (in module aiida_vasp.assistant.parameters) _base_wk_string (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) _base_workchain (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain attribute) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain attribute) _base_workchain_string (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain attribute) _block() (aiida_vasp.calcs.w90win.DictToWin class method) _bool() (aiida_vasp.calcs.w90win.DictToWin class method) _build_structure() (in module aiida_vasp.parsers.content_parsers.vasprun) _builder_to_dict() (in module aiida_vasp.commands.launch) _calculation_sanity_checks() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) _check_if_alias() (aiida_vasp.protocols.ProtocolMixin static method) _check_input_parameters() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) _check_valid_namespaces() (aiida_vasp.assistant.parameters.ParametersMassage method) _check_vasp_errors() (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) _combine_bands_data() (in module aiida_vasp.workchains.v2.bands) _compose_arrays() (aiida_vasp.parsers.vasp.VaspParser method) _compose_bands() (aiida_vasp.parsers.vasp.VaspParser method) _compose_chgcar() (aiida_vasp.parsers.vasp.VaspParser method) _compose_dos() (aiida_vasp.parsers.vasp.VaspParser method) _compose_kpoints() (aiida_vasp.parsers.vasp.VaspParser method) _compose_misc() (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) _compose_structure() (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) _compose_trajectory() (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) _compose_wavecar() (aiida_vasp.parsers.vasp.VaspParser method) _content_data_to_content_parser() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) (aiida_vasp.parsers.content_parsers.incar.IncarParser method) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser method) (aiida_vasp.parsers.content_parsers.poscar.PoscarParser method) (aiida_vasp.parsers.content_parsers.potcar.PotcarParser method) _create_dummy_vasp_code() (in module aiida_vasp.commands.immigrant) _create_outputs() (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) _DEFAULT_OVERRIDE_NAMESPACE (in module aiida_vasp.assistant.parameters) _default_parser (aiida_vasp.calcs.base.VaspCalcBase attribute) (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation attribute) _default_unsupported_parameters (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain attribute) (aiida_vasp.workchains.v2.vasp.VaspWorkChain attribute) _defaultdict_to_dict() (aiida_vasp.commands.option_parser.OptionParser static method) _energies() (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser method) _export_calculation() (in module aiida_vasp.utils.export) _export_workchain() (in module aiida_vasp.utils.export) _extract_kpoints_from_retrieved() (in module aiida_vasp.workchains.v2.bands) _fetch_additional_override_namespaces() (aiida_vasp.assistant.parameters.ParametersMassage method) _FILE_NOT_FOUND_ERRORS (in module aiida_vasp.calcs.monitors) _firstspin() (in module aiida_vasp.utils.compare_bands) _flush_cache() (aiida_vasp.utils.pmg.PymatgenAdapator method) _get_help() (aiida_vasp.common.builder_updater.BaseBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) _get_kpointsdict_automatic() (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser static method) _get_kpointsdict_explicit() (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser method) _get_pmg_dict() (aiida_vasp.utils.pmg.PymatgenAdapator method) _get_pmg_object() (aiida_vasp.utils.pmg.PymatgenAdapator method) _get_port_node() (aiida_vasp.protocols.generator.BaseInputGenerator method) _get_quantities_to_parse() (aiida_vasp.parsers.vasp.VaspParser method) _get_run_status() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) _HAS_MODEL_VERSIONING (aiida_vasp.data.potcar.VersioningMixin attribute) _init_from_data() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) (aiida_vasp.parsers.content_parsers.incar.IncarParser method) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser method) (aiida_vasp.parsers.content_parsers.poscar.PoscarParser method) (aiida_vasp.parsers.content_parsers.potcar.PotcarParser method) _init_from_handler() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser method) (aiida_vasp.parsers.content_parsers.doscar.DoscarParser method) (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser method) (aiida_vasp.parsers.content_parsers.incar.IncarParser method) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser method) (aiida_vasp.parsers.content_parsers.outcar.OutcarParser method) (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser method) (aiida_vasp.parsers.content_parsers.poscar.PoscarParser method) (aiida_vasp.parsers.content_parsers.potcar.PotcarParser method) (aiida_vasp.parsers.content_parsers.stream.StreamParser method) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser method) _init_relax_input_additions() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) _init_user_settings() (aiida_vasp.parsers.vasp.VaspParser method) _init_with_contents() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) _init_with_file() (aiida_vasp.data.potcar.PotcarFileData method) _init_with_path() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) _init_with_potcar_file_node() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) _init_with_potcar_node() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) _invert_dict() (in module aiida_vasp.parsers.content_parsers.vasprun) _is_cell_axis_aligned() (in module aiida_vasp.utils.constraints) _is_magnetic_via_site_moment() (in module aiida_vasp.workchains.v2.bands) _is_restart() (aiida_vasp.calcs.base.VaspCalcBase method) _item() (aiida_vasp.calcs.w90win.DictToWin class method) _load_data() (aiida_vasp.inputset.base.InputSet method) (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) _load_dict_from_file() (aiida_vasp.commands.option_parser.OptionParser static method) _load_paths (aiida_vasp.inputset.base.InputSet attribute) _load_protocol_file() (aiida_vasp.protocols.ProtocolMixin class method) _load_root (aiida_vasp.protocols.ProtocolMixin attribute) _load_valid_params() (aiida_vasp.assistant.parameters.ParametersMassage method) _make_archive() (aiida_vasp.data.archive.ArchiveData method) _make_standalone_array() (aiida_vasp.parsers.vasp.VaspParser method) _mock_vasp() (in module aiida_vasp.commands.mock_vasp) _need_chgcar() (aiida_vasp.calcs.vasp.VaspCalculation method) _need_kp() (aiida_vasp.calcs.vasp.VaspCalculation method) _need_wavecar() (aiida_vasp.calcs.vasp.VaspCalculation method) _norm_disp_threshold (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain attribute) _parameters (aiida_vasp.calcs.vasp.VaspCalculation property) _parse_content() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) _parse_force_block() (in module aiida_vasp.parsers.content_parsers.outcar) _parse_full() (aiida_vasp.utils.pmg.PymatgenAdapator method) _parse_neb_outputs() (in module aiida_vasp.parsers.content_parsers.outcar) _parse_text_as_dict() (aiida_vasp.commands.option_parser.OptionParser class method) _PER_IMAGE_ALWAYS_RETRIEVE_LIST (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) _plugin_type_string (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) (aiida_vasp.calcs.vasp.VaspCalculation attribute) (aiida_vasp.data.potcar.PotcarData attribute) (aiida_vasp.data.potcar.PotcarFileData attribute) _post_process_quantities() (aiida_vasp.parsers.vasp.VaspParser method) _prepare_group_for_upload() (aiida_vasp.data.potcar.PotcarData class method) _prestore() (aiida_vasp.calcs.base.VaspCalcBase method) _process_class (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain attribute) (aiida_vasp.workchains.v2.vasp.VaspWorkChain attribute) _protocol_tag (aiida_vasp.protocols.ProtocolMixin attribute) (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain attribute) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain attribute) (aiida_vasp.workchains.v2.vasp.VaspWorkChain attribute) _query_label (aiida_vasp.data.potcar.PotcarData attribute) (aiida_vasp.data.potcar.PotcarFileData attribute) (aiida_vasp.data.potcar.PotcarMetadataMixin attribute) _query_type_string (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) (aiida_vasp.calcs.vasp.VaspCalculation attribute) (aiida_vasp.data.potcar.PotcarData attribute) (aiida_vasp.data.potcar.PotcarFileData attribute) _register_folder() (aiida_vasp.utils.mock_code.MockRegistry method) _relax() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) _relax_wk_string (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) _relax_workchain (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) _repr_pretty_() (aiida_vasp.protocols.generator.BaseInputGenerator method) _seq() (aiida_vasp.calcs.w90win.DictToWin class method) _set() (aiida_vasp.assistant.parameters.ParametersMassage method) _set_additional_override_parameters() (aiida_vasp.assistant.parameters.ParametersMassage method) _set_extra_vasp_parameters() (aiida_vasp.assistant.parameters.ParametersMassage method) _set_generic_port_by_dict() (aiida_vasp.protocols.generator.BaseInputGenerator method) _set_node_to_port() (aiida_vasp.protocols.generator.BaseInputGenerator method) _set_options() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) _set_override_vasp_parameters() (aiida_vasp.assistant.parameters.ParametersMassage method) _set_settings() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) _set_simple() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) _set_vasp_parameters() (aiida_vasp.assistant.parameters.ParametersMassage method) _set_wigner_seitz_radius() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) _setup_logger() (aiida_vasp.utils.mock_code.MockRegistry method) _setup_restart() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) _split_kpoints() (in module aiida_vasp.workchains.v2.bands) _split_protocol_file_name() (aiida_vasp.protocols.ProtocolMixin static method) _structure() (aiida_vasp.calcs.neb.VaspNEBCalculation method) (aiida_vasp.calcs.vasp.VaspCalculation method) _sub_workchain (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain attribute) _sub_workchain_string (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain attribute) _try_upload_potcars() (aiida_vasp.data.potcar.PotcarData class method) _update_dict_node() (aiida_vasp.protocols.generator.BaseInputGenerator method) _update_last_calc_objects() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) _update_ports_by_base_name() (aiida_vasp.protocols.generator.BaseInputGenerator method) _valid_parameters_and_mtime (aiida_vasp.assistant.parameters.ParametersMassage attribute) _valid_vasp_parameter() (aiida_vasp.assistant.parameters.ParametersMassage method) _validate_vasp_parameters() (aiida_vasp.assistant.parameters.ParametersMassage method) _value() (aiida_vasp.calcs.w90win.DictToWin class method) _VASP_OUTPUT (aiida_vasp.calcs.neb.VaspNEBCalculation attribute) (aiida_vasp.calcs.vasp.VaspCalculation attribute) _verbose (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain attribute) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain attribute) (aiida_vasp.workchains.v2.vasp.VaspWorkChain attribute) _VERSION (aiida_vasp.data.potcar.PotcarData attribute) (aiida_vasp.data.potcar.PotcarFileData attribute) (aiida_vasp.data.potcar.VersioningMixin attribute) A add_file() (aiida_vasp.data.archive.ArchiveData method) (aiida_vasp.data.potcar.PotcarFileData method) additional_band_analysis_parameters (aiida_vasp.utils.opthold.BandOptions attribute) ADDITIONAL_RETRIEVE_LIST (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) ADDITIONAL_RETRIEVE_TEMPORARY_LIST (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) aiida-vasp command line option --profile -p aiida-vasp-import command line option --code --description --group --include-chgcar --include-wavecar --label --potential-family --potential-mapping --quiet --stdout-file --submit-daemon --yes -c -d -f -g -l -m -q -y PATH aiida-vasp-launch command line option --alias --band-settings --code --converge-settings --description --dryrun --from-vasp-folder --group --incar-overrides --label --match-existing --max-wallclock-seconds --no-match-existing --num-machines --options --overrides --preset --protocol --relax-settings --resources --run-directly --structure --tot-num-mpiprocs --updates --workchain-type --yes -al -bs -c -cs -d -dry -fvf -g -l -m -nm -np -op -ov -p -pt -r -rd -rs -s -u -y aiida-vasp-potcar-exportfamily command line option --as-archive --dry-run --name --path --verbose -n -p -v -z aiida-vasp-potcar-fix-inconsistent-symbols command line option --dryrun FAMILY_NAME aiida-vasp-potcar-integrity command line option --show-each FAMILY_NAME aiida-vasp-potcar-listfamilies command line option --description --element --symbol -d -e -s aiida-vasp-potcar-listsymbols command line option FAMILY_NAME aiida-vasp-potcar-upload-from-pymatgen command line option --description --dry-run --functional --name --stop-if-existing -D -n aiida-vasp-potcar-uploadfamily command line option --description --dry-run --name --path --stop-if-existing -D -n -p aiida-vasp-presets command line option --show-content PRESET aiida-vasp-protocols command line option --show-content WORKFLOW_TAG aiida-vasp-status command line option PROCESS_PK aiida-vasp-tools-export command line option --decompress --include-potcar FOLDER PROCESS aiida-vasp-tools-relaxcat command line option FNAME WORKFLOW aiida-vasp-tools-remotecat command line option --save-to -s CALCJOB FNAME aiida-vasp-tools-remotepull command line option --max-size -m CALCJOB DEST aiida-vasp-tools-remotetail command line option CALCJOB FNAME aiida_description() (aiida_vasp.utils.opthold.OptionContainer class method) aiida_dict() (aiida_vasp.utils.opthold.OptionContainer method) aiida_serialize() (aiida_vasp.utils.opthold.OptionContainer class method) aiida_to_python() (in module aiida_vasp.common) aiida_validate() (aiida_vasp.utils.opthold.OptionContainer class method) aiida_vasp module aiida_vasp.assistant module aiida_vasp.assistant.parameters module aiida_vasp.calcs module aiida_vasp.calcs.base module aiida_vasp.calcs.immigrant module aiida_vasp.calcs.monitors module aiida_vasp.calcs.neb module aiida_vasp.calcs.vasp module aiida_vasp.calcs.vasp2w90 module aiida_vasp.calcs.w90win module aiida_vasp.commands module aiida_vasp.commands.dryrun_vasp module aiida_vasp.commands.immigrant module aiida_vasp.commands.launch module aiida_vasp.commands.mock_vasp module aiida_vasp.commands.option_parser module aiida_vasp.commands.options module aiida_vasp.commands.potcar module aiida_vasp.commands.tools module aiida_vasp.commands.utils module aiida_vasp.common module aiida_vasp.common.builder_updater module aiida_vasp.common.dryrun module aiida_vasp.common.magmapping module aiida_vasp.common.sumo_kpath module aiida_vasp.common.transform module aiida_vasp.data module aiida_vasp.data.archive module aiida_vasp.data.chargedensity module aiida_vasp.data.potcar module aiida_vasp.data.wavefun module aiida_vasp.inputset module aiida_vasp.inputset.base module aiida_vasp.inputset.pmgset module aiida_vasp.inputset.vaspsets module aiida_vasp.parsers module aiida_vasp.parsers.content_parsers module aiida_vasp.parsers.content_parsers.base module aiida_vasp.parsers.content_parsers.chgcar module aiida_vasp.parsers.content_parsers.doscar module aiida_vasp.parsers.content_parsers.eigenval module aiida_vasp.parsers.content_parsers.incar module aiida_vasp.parsers.content_parsers.kpoints module aiida_vasp.parsers.content_parsers.outcar module aiida_vasp.parsers.content_parsers.poscar module aiida_vasp.parsers.content_parsers.potcar module aiida_vasp.parsers.content_parsers.stream module aiida_vasp.parsers.content_parsers.vasprun module aiida_vasp.parsers.content_parsers.win module aiida_vasp.parsers.neb module aiida_vasp.parsers.vasp module aiida_vasp.protocols module aiida_vasp.protocols.generator module aiida_vasp.protocols.pmg module aiida_vasp.utils module aiida_vasp.utils.aiida_utils module aiida_vasp.utils.bands module aiida_vasp.utils.compare_bands module aiida_vasp.utils.constraints module aiida_vasp.utils.default_paws module aiida_vasp.utils.default_symbols module aiida_vasp.utils.delegates module aiida_vasp.utils.dict_merge module aiida_vasp.utils.export module aiida_vasp.utils.extended_dicts module aiida_vasp.utils.general module aiida_vasp.utils.inheritance module aiida_vasp.utils.kmesh module aiida_vasp.utils.ldau module aiida_vasp.utils.mock_code module aiida_vasp.utils.neb module aiida_vasp.utils.opthold module aiida_vasp.utils.pmg module aiida_vasp.utils.sumo module aiida_vasp.utils.temp_profile module aiida_vasp.utils.workchains module aiida_vasp.workchains module aiida_vasp.workchains.v2 module aiida_vasp.workchains.v2.bands module aiida_vasp.workchains.v2.converge module aiida_vasp.workchains.v2.mixins module aiida_vasp.workchains.v2.neb module aiida_vasp.workchains.v2.relax module aiida_vasp.workchains.v2.vasp module aiida_version() (in module aiida_vasp.utils.aiida_utils) algo (aiida_vasp.utils.opthold.RelaxOptions attribute) ALLOW_EMPTY (in module aiida_vasp.parsers.vasp) ALWAYS_STORE (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) analyse() (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain method) analyze_convergence() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) append() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method) append_search_path() (aiida_vasp.utils.mock_code.MockRegistry method) apply_additional_updates() (in module aiida_vasp.commands.utils) apply_overrides() (aiida_vasp.inputset.base.InputSet method) apply_preset() (aiida_vasp.common.builder_updater.VaspBandUpdater method) (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.common.builder_updater.VaspConvUpdater method) (aiida_vasp.common.builder_updater.VaspNEBUpdater method) (aiida_vasp.common.builder_updater.VaspRelaxUpdater method) archive() (aiida_vasp.data.archive.ArchiveData method) ArchiveData (class in aiida_vasp.data.archive) assignment (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute) ATOM (aiida_vasp.assistant.parameters.OrbitEnum attribute) ATOM_LM (aiida_vasp.assistant.parameters.OrbitEnum attribute) ATOM_LM_PHASE (aiida_vasp.assistant.parameters.OrbitEnum attribute) ATOM_LM_WAVE (aiida_vasp.assistant.parameters.OrbitEnum attribute) ATOMIC (aiida_vasp.assistant.parameters.ChargeEnum attribute) atoms_to_positions_dof() (in module aiida_vasp.utils.constraints) B band_error() (in module aiida_vasp.utils.compare_bands) band_gap() (in module aiida_vasp.utils.compare_bands) band_kpoints_distance (aiida_vasp.utils.opthold.BandOptions attribute) band_mode (aiida_vasp.utils.opthold.BandOptions attribute) band_properties (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) BandOptions (class in aiida_vasp.utils.opthold) BANDS_CLS (in module aiida_vasp.utils.compare_bands) bands_error() (in module aiida_vasp.utils.compare_bands) bandstats() (in module aiida_vasp.utils.sumo) base_path (aiida_vasp.utils.mock_code.MockRegistry property) BaseBuilderUpdater (class in aiida_vasp.common.builder_updater) BaseFileParser (class in aiida_vasp.parsers.content_parsers.base) BaseInputGenerator (class in aiida_vasp.protocols.generator) BaseKeyValueParser (class in aiida_vasp.parsers.content_parsers.win) BASIC_DATA_TYPES (in module aiida_vasp.utils.aiida_utils) block (aiida_vasp.parsers.content_parsers.win.WinParser attribute) bool() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) bool_false (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute) bool_true (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute) born_charges (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) brmix (aiida_vasp.parsers.vasp.NotificationComposer property) builder (aiida_vasp.common.builder_updater.BaseBuilderUpdater property) builder_to_dict() (in module aiida_vasp.common.builder_updater) by_older() (in module aiida_vasp.data.potcar) by_user() (in module aiida_vasp.data.potcar) C CALCJOB aiida-vasp-tools-remotecat command line option aiida-vasp-tools-remotepull command line option aiida-vasp-tools-remotetail command line option CalcSettingsConfig (class in aiida_vasp.utils.opthold) CHARGE (aiida_vasp.assistant.parameters.ChargeEnum attribute) charge_density (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser property) ChargedensityData (class in aiida_vasp.data.chargedensity) ChargeEnum (class in aiida_vasp.assistant.parameters) check_and_fix_inconsistent_potcar_symbol() (aiida_vasp.data.potcar.PotcarData method) check_calc_is_finished() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) check_completeness (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) check_electronic_converged() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) check_errors (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) check_inputs() (in module aiida_vasp.assistant.parameters) check_ionic_converged() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) check_ionic_convergence (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) check_misc_output() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) check_neb_inputs() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) check_positions_convergence() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) check_restart_folder() (aiida_vasp.calcs.base.VaspCalcBase method) check_shape_convergence() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) check_volume_convergence() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) ChgcarParser (class in aiida_vasp.parsers.content_parsers.chgcar) ClassType (in module aiida_vasp.utils.inheritance) clean_reuse (aiida_vasp.utils.opthold.RelaxOptions attribute) clean_value() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) clear() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.common.builder_updater.VaspRelaxUpdater method) clear_relax_settings() (aiida_vasp.common.builder_updater.VaspRelaxUpdater method) cmd_aiida_vasp() (in module aiida_vasp.commands) cmd_dryrun_vasp() (in module aiida_vasp.commands.dryrun_vasp) cmp_get_authinfo() (in module aiida_vasp.utils.aiida_utils) cmp_get_transport() (in module aiida_vasp.utils.aiida_utils) cmp_load_verdi_data() (in module aiida_vasp.utils.aiida_utils) cmp_version() (in module aiida_vasp.utils.aiida_utils) CODE_NAME (aiida_vasp.utils.mock_code.MockRegistry attribute) (aiida_vasp.utils.mock_code.VaspMockRegistry attribute) code_specific (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) combine_bands_data() (in module aiida_vasp.workchains.v2.bands) comment (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute) (aiida_vasp.parsers.content_parsers.win.WinParser attribute) compare_bands() (in module aiida_vasp.utils.compare_bands) compare_from_window_wf() (in module aiida_vasp.utils.compare_bands) compare_structures() (in module aiida_vasp.utils.workchains) (in module aiida_vasp.workchains.v2.relax) compose() (aiida_vasp.parsers.vasp.NotificationComposer method) compose_exit_code() (in module aiida_vasp.utils.workchains) compose_labelled_bands() (in module aiida_vasp.workchains.v2.bands) compress_cell() (in module aiida_vasp.utils.aiida_utils) compressed_structure() (in module aiida_vasp.utils.aiida_utils) compute_hash() (aiida_vasp.utils.mock_code.MockRegistry static method) (aiida_vasp.utils.mock_code.VaspMockRegistry static method) CONSTANT_ATOMIC (aiida_vasp.assistant.parameters.ChargeEnum attribute) CONSTANT_CHARGE (aiida_vasp.assistant.parameters.ChargeEnum attribute) content (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property) convergence_absolute (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_max_iterations (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_mode (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_on (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_positions (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_shape_angles (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_shape_lengths (aiida_vasp.utils.opthold.RelaxOptions attribute) convergence_volume (aiida_vasp.utils.opthold.RelaxOptions attribute) convert_dict_case() (in module aiida_vasp.utils.aiida_utils) convert_lowercase() (in module aiida_vasp.inputset.base) convert_pymatgen_potcar_folder() (in module aiida_vasp.utils.pmg) convert_to_plain_list() (in module aiida_vasp.common.magmapping) (in module aiida_vasp.common.transform) convert_value() (aiida_vasp.commands.option_parser.OptionParser static method) (in module aiida_vasp.commands.option_parser) ConvOptions (class in aiida_vasp.utils.opthold) copy_from_aiida() (in module aiida_vasp.utils.export) (in module aiida_vasp.utils.mock_code) copy_parameter() (in module aiida_vasp.utils.aiida_utils) copytree() (in module aiida_vasp.utils.general) count_kinds() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method) create_additional_species() (in module aiida_vasp.common.magmapping) (in module aiida_vasp.common.transform) create_authinfo() (in module aiida_vasp.utils.aiida_utils) critical_notification_errors (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) critical_objects (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) cutoff_kconv (aiida_vasp.utils.opthold.ConvOptions attribute) cutoff_start (aiida_vasp.utils.opthold.ConvOptions attribute) cutoff_step (aiida_vasp.utils.opthold.ConvOptions attribute) cutoff_stop (aiida_vasp.utils.opthold.ConvOptions attribute) D data_path() (in module aiida_vasp.utils.mock_code) default_band_settings (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) default_code (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) DEFAULT_EXCLUDED (in module aiida_vasp.utils.mock_code) DEFAULT_EXCLUDED_NODE (in module aiida_vasp.parsers.neb) (in module aiida_vasp.parsers.vasp) DEFAULT_EXCLUDED_QUANTITIES (in module aiida_vasp.parsers.neb) (in module aiida_vasp.parsers.vasp) DEFAULT_FILE_MAPPING (in module aiida_vasp.parsers.neb) (in module aiida_vasp.parsers.vasp) DEFAULT_GW (in module aiida_vasp.utils.default_paws) DEFAULT_INPUTSET (aiida_vasp.common.builder_updater.VaspBuilderUpdater attribute) (in module aiida_vasp.common.builder_updater) default_inputset_overrides (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) DEFAULT_LDA (in module aiida_vasp.utils.default_paws) default_options (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) DEFAULT_PRESET (in module aiida_vasp.common.builder_updater) (in module aiida_vasp.protocols.generator) default_protocol (aiida_vasp.protocols.generator.PresetConfig attribute) DEFAULT_PROTOCOL (in module aiida_vasp.protocols.generator) default_relax_settings (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) DEFAULT_REQUIRED_QUANTITIES (in module aiida_vasp.parsers.neb) (in module aiida_vasp.parsers.vasp) default_settings (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) DEFAULT_SETTINGS (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute) (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser attribute) (aiida_vasp.parsers.content_parsers.doscar.DoscarParser attribute) (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser attribute) (aiida_vasp.parsers.content_parsers.incar.IncarParser attribute) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser attribute) (aiida_vasp.parsers.content_parsers.outcar.OutcarParser attribute) (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser attribute) (aiida_vasp.parsers.content_parsers.poscar.PoscarParser attribute) (aiida_vasp.parsers.content_parsers.potcar.PotcarParser attribute) (aiida_vasp.parsers.content_parsers.stream.StreamParser attribute) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute) default_settings (aiida_vasp.protocols.generator.PresetConfig attribute) define() (aiida_vasp.calcs.base.VaspCalcBase class method) (aiida_vasp.calcs.neb.VaspNEBCalculation class method) (aiida_vasp.calcs.vasp.VaspCalculation class method) (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation class method) (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain class method) (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain class method) (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain class method) (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain class method) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain class method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain class method) delegate_method_kwargs() (in module aiida_vasp.utils.delegates) delete_keys_from_dict() (in module aiida_vasp.utils.extended_dicts) delete_nested_key() (in module aiida_vasp.utils.extended_dicts) DEST aiida-vasp-tools-remotepull command line option detect_old_style_groups() (in module aiida_vasp.commands.potcar) detect_tetrahedral_method() (in module aiida_vasp.workchains.v2.relax) DictToWin (class in aiida_vasp.calcs.w90win) DictWithAttributes (class in aiida_vasp.utils.extended_dicts) dielectrics (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) displace_position() (in module aiida_vasp.utils.aiida_utils) displaced_structure() (in module aiida_vasp.utils.aiida_utils) dos (aiida_vasp.parsers.content_parsers.doscar.DoscarParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) dos_kpoints_distance (aiida_vasp.utils.opthold.BandOptions attribute) DoscarParser (class in aiida_vasp.parsers.content_parsers.doscar) double_relax_mode (aiida_vasp.utils.opthold.RelaxOptions attribute) DRY_RUN (in module aiida_vasp.commands.options) dryrun_relax_builder() (in module aiida_vasp.common.dryrun) dryrun_split_kpoints() (in module aiida_vasp.workchains.v2.bands) dryrun_vasp() (in module aiida_vasp.commands.dryrun_vasp) (in module aiida_vasp.common.dryrun) dryrun_vaspu_builder() (in module aiida_vasp.common.dryrun) dynmat (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) E edddav_zhegv (aiida_vasp.parsers.vasp.NotificationComposer property) eddrmm_zhegv (aiida_vasp.parsers.vasp.NotificationComposer property) EigenvalParser (class in aiida_vasp.parsers.content_parsers.eigenval) eigenvalues (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) elastic_moduli (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) electronic_step_energies (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) element (aiida_vasp.data.potcar.PotcarMetadataMixin property) element_symbols (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo property) empty_line (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser attribute) energies (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) energy_cutoff (aiida_vasp.utils.opthold.RelaxOptions attribute) ENERGY_KEY (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain attribute) ENERGY_MAPPING (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute) ENERGY_MAPPING_VASP5 (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute) energy_type (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) ensure_node_first_arg() (in module aiida_vasp.utils.aiida_utils) ensure_node_kwargs() (in module aiida_vasp.utils.aiida_utils) ensure_structure_data() (in module aiida_vasp.calcs.neb) errors (aiida_vasp.parsers.content_parsers.stream.StreamParser property) exclude_node (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) exclude_quantity (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) exists() (aiida_vasp.data.potcar.PotcarMetadataMixin class method) export() (in module aiida_vasp.commands.tools) export_archive() (aiida_vasp.data.potcar.PotcarFileData method) export_family_archive() (aiida_vasp.data.potcar.PotcarData class method) export_family_folder() (aiida_vasp.data.potcar.PotcarData class method) export_file() (aiida_vasp.data.potcar.PotcarFileData method) export_files() (aiida_vasp.utils.pmg.PymatgenAdapator method) export_neb() (in module aiida_vasp.utils.export) export_pseudos() (in module aiida_vasp.utils.export) export_vasp() (in module aiida_vasp.utils.export) exportfamily() (in module aiida_vasp.commands.potcar) extract_calc_by_hash() (aiida_vasp.utils.mock_code.MockRegistry method) extract_calc_by_path() (aiida_vasp.utils.mock_code.MockRegistry method) extract_kpoints_from_calc() (in module aiida_vasp.workchains.v2.bands) extract_kpoints_from_retrieved() (in module aiida_vasp.workchains.v2.bands) extract_tarfile() (in module aiida_vasp.data.potcar) F F (in module aiida_vasp.utils.delegates) factors() (in module aiida_vasp.common.dryrun) FAMILY_NAME aiida-vasp-potcar-fix-inconsistent-symbols command line option aiida-vasp-potcar-integrity command line option aiida-vasp-potcar-listsymbols command line option FAMILY_NAME (in module aiida_vasp.commands.options) FELEMS (in module aiida_vasp.inputset.base) (in module aiida_vasp.utils.ldau) FERMI (aiida_vasp.assistant.parameters.IntSmearingEnum attribute) fermi_level (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) fetch_k_grid() (in module aiida_vasp.utils.workchains) file_dispatch() (aiida_vasp.data.potcar.PotcarWalker method) file_mapping (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) file_node (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property) file_not_uploaded() (aiida_vasp.data.potcar.PotcarData class method) FILES (aiida_vasp.utils.pmg.PymatgenAdapator attribute) final_forces (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) final_stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) final_structure (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) finalize() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) find() (aiida_vasp.data.potcar.PotcarData class method) (aiida_vasp.data.potcar.PotcarMetadataMixin class method) find_cbm() (in module aiida_vasp.utils.sumo) find_file_node() (aiida_vasp.data.potcar.PotcarData method) find_kv() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) find_one() (aiida_vasp.data.potcar.PotcarMetadataMixin class method) find_vbm() (in module aiida_vasp.utils.sumo) fix_atom_order() (in module aiida_vasp.common.transform) (in module aiida_vasp.utils.neb) fix_inconsistent_symbols() (in module aiida_vasp.commands.potcar) flatten() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) float() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) float_unit() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) FNAME aiida-vasp-tools-relaxcat command line option aiida-vasp-tools-remotecat command line option aiida-vasp-tools-remotetail command line option FOLDER aiida-vasp-tools-export command line option force_cutoff (aiida_vasp.utils.opthold.RelaxOptions attribute) forces (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) from_() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo class method) from_dryrun() (aiida_vasp.common.dryrun.JobScheme class method) from_env() (aiida_vasp.utils.mock_code.MockRegistry class method) from_file() (aiida_vasp.common.builder_updater.VaspPresetConfig class method) (aiida_vasp.protocols.generator.PresetConfig class method) from_structure() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method) full_name (aiida_vasp.data.potcar.PotcarMetadataMixin property) functional (aiida_vasp.data.potcar.PotcarMetadataMixin property) FUNCTIONAL_CHOICES (in module aiida_vasp.commands.potcar) G gather_quantities() (in module aiida_vasp.parsers.vasp) gather_quantities_neb() (in module aiida_vasp.parsers.neb) GAUSSIAN (aiida_vasp.assistant.parameters.IntSmearingEnum attribute) generate_path() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) get_all() (in module aiida_vasp.utils.default_symbols) get_all_quantities() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) get_appended_label() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) get_archive() (aiida_vasp.data.archive.ArchiveData method) get_archive_list() (aiida_vasp.data.archive.ArchiveData method) get_available_protocols() (aiida_vasp.protocols.ProtocolMixin class method) get_band_properties() (in module aiida_vasp.utils.compare_bands) get_band_properties_from_data() (in module aiida_vasp.utils.compare_bands) get_bs_dims() (in module aiida_vasp.utils.bands) get_builder() (aiida_vasp.protocols.generator.BaseInputGenerator method) (aiida_vasp.protocols.generator.VaspBandsInputGenerator method) (aiida_vasp.protocols.generator.VaspRelaxInputGenerator method) get_builder_from_folder() (aiida_vasp.calcs.immigrant.VaspCalcImporter class method) get_builder_from_protocol() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain class method) (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain class method) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain class method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain class method) get_builder_updater() (aiida_vasp.workchains.v2.mixins.WithBuilderUpdater class method) get_chgcar_input() (in module aiida_vasp.calcs.immigrant) get_code_specific_options() (aiida_vasp.common.builder_updater.VaspPresetConfig method) (aiida_vasp.protocols.generator.PresetConfig method) get_content() (aiida_vasp.data.potcar.PotcarData method) (aiida_vasp.data.potcar.PotcarFileData method) get_contents_sha512() (aiida_vasp.data.potcar.PotcarFileData class method) get_conv_data() (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain static method) (in module aiida_vasp.workchains.v2.converge) get_conventional_standard_structure() (in module aiida_vasp.common.transform) get_convergence_builder() (in module aiida_vasp.workchains.v2.converge) get_converter_iter() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) get_current_user() (in module aiida_vasp.utils.aiida_utils) get_data_class() (in module aiida_vasp.utils.aiida_utils) get_default_protocol() (aiida_vasp.protocols.ProtocolMixin class method) get_duplicated_symbols() (aiida_vasp.data.potcar.PotcarGroup method) get_efermi() (in module aiida_vasp.utils.bands) get_efermi_from_band() (in module aiida_vasp.utils.sumo) get_family_names() (aiida_vasp.data.potcar.PotcarData method) get_file_obj() (aiida_vasp.data.potcar.PotcarFileData method) get_file_obj_and_tar_obj() (aiida_vasp.data.potcar.PotcarFileData method) get_file_sha512() (aiida_vasp.data.potcar.PotcarFileData class method) get_full_names() (aiida_vasp.data.potcar.PotcarData class method) get_hash() (in module aiida_vasp.utils.mock_code) get_ibzkpt() (in module aiida_vasp.utils.pmg) get_incar() (in module aiida_vasp.utils.pmg) get_incar_dict() (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_incar_input() (in module aiida_vasp.calcs.immigrant) get_input_dict() (aiida_vasp.inputset.base.InputSet method) (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.inputset.vaspsets.VASPInputSet method) get_input_help() (aiida_vasp.common.builder_updater.BaseBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) get_inputs() (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_ir_kpoints_and_weights() (in module aiida_vasp.utils.kmesh) get_ir_kpoints_data() (in module aiida_vasp.utils.kmesh) get_isif_from_dof() (aiida_vasp.assistant.parameters.RelaxModeEnum class method) get_jobscheme() (in module aiida_vasp.common.dryrun) get_kp_labels() (in module aiida_vasp.utils.bands) get_kp_node() (in module aiida_vasp.utils.bands) get_kpoints() (aiida_vasp.inputset.base.InputSet method) (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) (in module aiida_vasp.utils.pmg) get_kpoints_input() (in module aiida_vasp.calcs.immigrant) get_kpoints_node() (in module aiida_vasp.parsers.vasp) get_kpoints_spacing() (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.inputset.vaspsets.VASPInputSet method) (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_ldau_keys() (in module aiida_vasp.utils.ldau) get_library_path() (in module aiida_vasp.common.builder_updater) (in module aiida_vasp.inputset.base) (in module aiida_vasp.protocols.generator) get_lines() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) get_lorbit_from_combination() (aiida_vasp.assistant.parameters.OrbitEnum class method) get_matched_set() (aiida_vasp.data.potcar.PotcarGroup method) get_maximum_force() (in module aiida_vasp.utils) (in module aiida_vasp.workchains.v2.relax) get_num_images() (aiida_vasp.parsers.neb.NebParser method) get_or_create() (aiida_vasp.data.potcar.PotcarData class method) (aiida_vasp.data.potcar.PotcarFileData class method) get_or_create_from_contents() (aiida_vasp.data.potcar.PotcarData class method) (aiida_vasp.data.potcar.PotcarFileData class method) get_or_create_from_file() (aiida_vasp.data.potcar.PotcarData class method) get_or_create_from_file_many() (aiida_vasp.data.potcar.PotcarData class method) get_outcar() (in module aiida_vasp.utils.pmg) get_outer_window() (in module aiida_vasp.utils.compare_bands) get_output_help() (aiida_vasp.common.builder_updater.BaseBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) get_path_by_hash() (aiida_vasp.utils.mock_code.MockRegistry method) get_path_by_name() (aiida_vasp.utils.mock_code.MockRegistry method) get_pmg_bandstructure() (in module aiida_vasp.utils.sumo) get_poscar_input() (in module aiida_vasp.calcs.immigrant) get_potcar_family() (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.inputset.vaspsets.VASPInputSet method) get_potcar_group() (aiida_vasp.data.potcar.PotcarData class method) get_potcar_groups() (aiida_vasp.data.potcar.PotcarData class method) get_potcar_identity() (aiida_vasp.data.potcar.PotcarGroup method) get_potcar_input() (in module aiida_vasp.calcs.immigrant) get_potcars_dict() (aiida_vasp.data.potcar.PotcarData class method) get_potcars_from_structure() (aiida_vasp.data.potcar.PotcarData class method) get_potential_family() (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_potential_mapping() (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_potentials() (aiida_vasp.protocols.pmg.PymatgenInputAdaptor method) get_potentials_dict() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method) get_pp_mapping() (aiida_vasp.inputset.pmgset.PymatgenInputSet method) (aiida_vasp.inputset.vaspsets.VASPInputSet method) get_primitive() (in module aiida_vasp.common.transform) get_primitive_strucrture_and_scf_kpoints() (in module aiida_vasp.workchains.v2.bands) get_protocol_filepath() (aiida_vasp.protocols.ProtocolMixin class method) get_protocol_inputs() (aiida_vasp.protocols.ProtocolMixin class method) get_pymatgen_phonon_bands() (in module aiida_vasp.utils.sumo) get_quantity() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) get_recommendations() (in module aiida_vasp.utils.default_symbols) get_refined_structure() (in module aiida_vasp.common.transform) get_relax_updater() (aiida_vasp.common.builder_updater.VaspBandUpdater method) get_scf_kpoints_relax() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) get_scf_kpoints_spglib() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) get_standard_conventional() (in module aiida_vasp.common.transform) get_standard_primitive() (in module aiida_vasp.common.transform) get_step_structure() (in module aiida_vasp.workchains.v2.relax) get_structure_node() (in module aiida_vasp.parsers.vasp) get_sumo_bands_plotter() (in module aiida_vasp.utils.sumo) get_sumo_dos_plotter() (in module aiida_vasp.utils.sumo) get_sumo_phonon_plotter() (in module aiida_vasp.utils.sumo) get_upload_prefix() (aiida_vasp.utils.mock_code.MockRegistry method) get_vasprun() (in module aiida_vasp.utils.pmg) get_wavecar_input() (in module aiida_vasp.calcs.immigrant) grid_address_to_recip_coord() (in module aiida_vasp.utils.kmesh) H handle_calculation_submission() (in module aiida_vasp.commands.utils) handle_ionic_conv() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) handle_tarfile() (aiida_vasp.data.potcar.PotcarWalker class method) handle_unfinished_calc_ionic() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) handler_always_attach_outputs() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_calculation_did_not_run() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_electronic_conv() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_electronic_conv_alt() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_ionic_conv() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_ionic_conv_enhanced() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_misc_not_exist() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_unfinished_calc_generic() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_unfinished_calc_generic_alt() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_unfinished_calc_ionic() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_unfinished_calc_ionic_alt() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) handler_vasp_critical_error() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) has_content() (in module aiida_vasp.protocols.generator) has_entries (aiida_vasp.parsers.content_parsers.stream.StreamParser property) hessian (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) hybrid_calc_bootstrap (aiida_vasp.utils.opthold.RelaxOptions attribute) hybrid_calc_bootstrap_wallclock (aiida_vasp.utils.opthold.RelaxOptions attribute) hybrid_reuse_wavecar (aiida_vasp.utils.opthold.BandOptions attribute) I ibzkpt (aiida_vasp.utils.pmg.PymatgenAdapator property) ibzkpt_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) ignore_nelm_breach_relax() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) ignore_notification_errors (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) image_folder_paths() (in module aiida_vasp.calcs.neb) import_calc() (in module aiida_vasp.commands.immigrant) incar (aiida_vasp.parsers.content_parsers.incar.IncarParser property) (aiida_vasp.utils.pmg.PymatgenAdapator property) incar_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) incar_dict_to_relax_settings() (in module aiida_vasp.common.builder_updater) (in module aiida_vasp.protocols.generator) IncarParser (class in aiida_vasp.parsers.content_parsers.incar) include_node (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) include_quantity (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) inherit_and_merge_parameters() (in module aiida_vasp.assistant.parameters) init_inputs() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) init_with_kwargs() (aiida_vasp.data.potcar.PotcarFileData method) (aiida_vasp.parsers.content_parsers.potcar.PotcarIo method) initialize() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) INPUT_OBJECTS (in module aiida_vasp.utils.mock_code) inputset (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) InputSet (class in aiida_vasp.inputset.base) inspect_and_combine_bands() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) inspect_bands_dos() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) inspect_stage() (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain method) int() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) int_unit() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) integrity() (in module aiida_vasp.commands.potcar) IntSmearingEnum (class in aiida_vasp.assistant.parameters) IONIC_RELAXATION_CG (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute) IONIC_RELAXATION_RMM_DIIS (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute) is_all_empty() (in module aiida_vasp.parsers.vasp) is_noncollinear (aiida_vasp.workchains.v2.vasp.VaspWorkChain property) is_runnable (aiida_vasp.utils.mock_code.MockVasp property) is_specified() (in module aiida_vasp.common.builder_updater) is_verbose() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) J JobScheme (class in aiida_vasp.common.dryrun) K keep_magnetization (aiida_vasp.utils.opthold.RelaxOptions attribute) keep_sp_workdir (aiida_vasp.utils.opthold.RelaxOptions attribute) keep_stream_history (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) KeyValueParser (class in aiida_vasp.parsers.content_parsers.win) KNOWN_SETS (aiida_vasp.inputset.pmgset.PymatgenInputSet attribute) (aiida_vasp.protocols.pmg.PymatgenInputAdaptor attribute) kpath_from_sumo() (in module aiida_vasp.common.sumo_kpath) kpath_from_sumo_v2() (in module aiida_vasp.common.sumo_kpath) kpoints (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser property) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) (aiida_vasp.utils.pmg.PymatgenAdapator property) kpoints_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) kpoints_from_ibzkpt (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) kpoints_per_split (aiida_vasp.utils.opthold.BandOptions attribute) KpointsParser (class in aiida_vasp.parsers.content_parsers.kpoints) kspacing_cutconv (aiida_vasp.utils.opthold.ConvOptions attribute) kspacing_start (aiida_vasp.utils.opthold.ConvOptions attribute) kspacing_step (aiida_vasp.utils.opthold.ConvOptions attribute) kspacing_stop (aiida_vasp.utils.opthold.ConvOptions attribute) kv_dict() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) kv_list() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) L last_forces (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) last_stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) last_structure (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) launch_conv_calcs() (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain method) launch_workchain() (in module aiida_vasp.commands.launch) line() (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser class method) line_density (aiida_vasp.utils.opthold.BandOptions attribute) list_inputsets() (in module aiida_vasp.inputset.base) list_presets() (in module aiida_vasp.commands.launch) (in module aiida_vasp.common.builder_updater) list_protocol_files() (aiida_vasp.protocols.ProtocolMixin class method) list_protocol_presets() (in module aiida_vasp.protocols.generator) list_protocols() (in module aiida_vasp.commands.launch) list_valid_objects_in_remote() (in module aiida_vasp.workchains.v2.vasp) listfamilies() (in module aiida_vasp.commands.potcar) listsymbols() (in module aiida_vasp.commands.potcar) load_inputs_from_vasp_folder() (in module aiida_vasp.commands.launch) load_msonable() (aiida_vasp.utils.pmg.PymatgenAdapator method) load_structure() (in module aiida_vasp.commands.utils) load_temp_profile() (in module aiida_vasp.utils.temp_profile) load_temp_profile_with_mock() (in module aiida_vasp.utils.temp_profile) logger (in module aiida_vasp.calcs.immigrant) (in module aiida_vasp.inputset.base) (in module aiida_vasp.workchains.v2.bands) M magnetic_structure_decorate() (in module aiida_vasp.common.transform) magnetic_structure_dedecorate() (in module aiida_vasp.common.transform) magnetization (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) magnetization_density (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser property) make_latex_labels() (in module aiida_vasp.utils.sumo) make_reference_bands_inline() (in module aiida_vasp.utils.compare_bands) make_splitted_kpoints() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) make_supercell() (in module aiida_vasp.common.transform) match_atomic_order_() (in module aiida_vasp.common.transform) max_retrieve_list() (aiida_vasp.calcs.base.VaspCalcBase class method) metadata (aiida_vasp.parsers.content_parsers.potcar.PotcarParser property) migrate_potcar_group() (in module aiida_vasp.data.potcar) migratefamilies() (in module aiida_vasp.commands.potcar) MISC_QUANTITIES (in module aiida_vasp.parsers.neb) (in module aiida_vasp.parsers.vasp) MissingFileError mock_vasp() (in module aiida_vasp.commands.mock_vasp) mock_vasp_loose() (in module aiida_vasp.commands.mock_vasp) MockRegistry (class in aiida_vasp.utils.mock_code) MockVasp (class in aiida_vasp.utils.mock_code) model_version (aiida_vasp.data.potcar.VersioningMixin property) module aiida_vasp aiida_vasp.assistant aiida_vasp.assistant.parameters aiida_vasp.calcs aiida_vasp.calcs.base aiida_vasp.calcs.immigrant aiida_vasp.calcs.monitors aiida_vasp.calcs.neb aiida_vasp.calcs.vasp aiida_vasp.calcs.vasp2w90 aiida_vasp.calcs.w90win aiida_vasp.commands aiida_vasp.commands.dryrun_vasp aiida_vasp.commands.immigrant aiida_vasp.commands.launch aiida_vasp.commands.mock_vasp aiida_vasp.commands.option_parser aiida_vasp.commands.options aiida_vasp.commands.potcar aiida_vasp.commands.tools aiida_vasp.commands.utils aiida_vasp.common aiida_vasp.common.builder_updater aiida_vasp.common.dryrun aiida_vasp.common.magmapping aiida_vasp.common.sumo_kpath aiida_vasp.common.transform aiida_vasp.data aiida_vasp.data.archive aiida_vasp.data.chargedensity aiida_vasp.data.potcar aiida_vasp.data.wavefun aiida_vasp.inputset aiida_vasp.inputset.base aiida_vasp.inputset.pmgset aiida_vasp.inputset.vaspsets aiida_vasp.parsers aiida_vasp.parsers.content_parsers aiida_vasp.parsers.content_parsers.base aiida_vasp.parsers.content_parsers.chgcar aiida_vasp.parsers.content_parsers.doscar aiida_vasp.parsers.content_parsers.eigenval aiida_vasp.parsers.content_parsers.incar aiida_vasp.parsers.content_parsers.kpoints aiida_vasp.parsers.content_parsers.outcar aiida_vasp.parsers.content_parsers.poscar aiida_vasp.parsers.content_parsers.potcar aiida_vasp.parsers.content_parsers.stream aiida_vasp.parsers.content_parsers.vasprun aiida_vasp.parsers.content_parsers.win aiida_vasp.parsers.neb aiida_vasp.parsers.vasp aiida_vasp.protocols aiida_vasp.protocols.generator aiida_vasp.protocols.pmg aiida_vasp.utils aiida_vasp.utils.aiida_utils aiida_vasp.utils.bands aiida_vasp.utils.compare_bands aiida_vasp.utils.constraints aiida_vasp.utils.default_paws aiida_vasp.utils.default_symbols aiida_vasp.utils.delegates aiida_vasp.utils.dict_merge aiida_vasp.utils.export aiida_vasp.utils.extended_dicts aiida_vasp.utils.general aiida_vasp.utils.inheritance aiida_vasp.utils.kmesh aiida_vasp.utils.ldau aiida_vasp.utils.mock_code aiida_vasp.utils.neb aiida_vasp.utils.opthold aiida_vasp.utils.pmg aiida_vasp.utils.sumo aiida_vasp.utils.temp_profile aiida_vasp.utils.workchains aiida_vasp.workchains aiida_vasp.workchains.v2 aiida_vasp.workchains.v2.bands aiida_vasp.workchains.v2.converge aiida_vasp.workchains.v2.mixins aiida_vasp.workchains.v2.neb aiida_vasp.workchains.v2.relax aiida_vasp.workchains.v2.vasp monitor_loop_time() (in module aiida_vasp.calcs.monitors) monitor_stdout() (in module aiida_vasp.calcs.monitors) MP (aiida_vasp.assistant.parameters.IntSmearingEnum attribute) MultiPotcarIo (class in aiida_vasp.parsers.content_parsers.potcar) N name (aiida_vasp.common.builder_updater.VaspPresetConfig attribute) (aiida_vasp.protocols.generator.PresetConfig attribute) neb_data (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property) neb_interpolate() (in module aiida_vasp.common.transform) (in module aiida_vasp.utils.neb) NebParser (class in aiida_vasp.parsers.neb) nested_dict() (aiida_vasp.commands.option_parser.OptionParser static method) nested_update() (in module aiida_vasp.common) nested_update_dict_node() (in module aiida_vasp.common) new_wannier_parameters() (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation static method) niggli_reduce() (in module aiida_vasp.common.transform) niggli_reduce_spglib() (in module aiida_vasp.common.transform) nk_per_group (aiida_vasp.common.dryrun.JobScheme property) NO_RECONSTRUCT (aiida_vasp.utils.pmg.PymatgenAdapator attribute) NO_RWIGS_ATOM (aiida_vasp.assistant.parameters.OrbitEnum attribute) NO_RWIGS_ATOM_LM (aiida_vasp.assistant.parameters.OrbitEnum attribute) NO_RWIGS_ATOM_LM_PHASE (aiida_vasp.assistant.parameters.OrbitEnum attribute) NO_RWIGS_ATOM_LM_PHASE_AUTO (aiida_vasp.assistant.parameters.OrbitEnum attribute) no_scf_kpoints() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) NO_UPDATE (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute) node (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property) normalize_potcar_contents() (in module aiida_vasp.data.potcar) NotificationComposer (class in aiida_vasp.parsers.vasp) notifications (aiida_vasp.parsers.content_parsers.stream.StreamParser property) number_of_entries (aiida_vasp.parsers.content_parsers.stream.StreamParser property) O occupancies (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) OLD_POTCAR_FAMILY_TYPE (in module aiida_vasp.data.potcar) old_versions_in_db() (aiida_vasp.data.potcar.VersioningMixin class method) omit_structure (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) on_except() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) on_terminated() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) only_dos (aiida_vasp.utils.opthold.BandOptions attribute) OPEN_MODE (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute) option_class (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain attribute) (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain attribute) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain attribute) OptionContainer (class in aiida_vasp.utils.opthold) OptionParser (class in aiida_vasp.commands.option_parser) OPTIONS_TEMPLATES (in module aiida_vasp.common.builder_updater) OrbitEnum (class in aiida_vasp.assistant.parameters) ordered_unique_list() (in module aiida_vasp.calcs.vasp) ordered_unique_symbols() (in module aiida_vasp.calcs.vasp) original_file_name (aiida_vasp.data.potcar.PotcarMetadataMixin property) outcar (aiida_vasp.utils.pmg.PymatgenAdapator property) outcar_cell (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property) outcar_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) outcar_positions (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property) OutcarParser (class in aiida_vasp.parsers.content_parsers.outcar) OVERRIDE_NAMESPACE (in module aiida_vasp.common) P parameters (aiida_vasp.assistant.parameters.ParametersMassage property) (aiida_vasp.common.builder_updater.VaspBuilderUpdater property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) parameters_validator() (in module aiida_vasp.common) ParameterSetFunctions (class in aiida_vasp.assistant.parameters) ParametersMassage (class in aiida_vasp.assistant.parameters) PARSABLE_QUANTITIES (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute) parsable_quantities (aiida_vasp.parsers.content_parsers.base.BaseFileParser property) PARSABLE_QUANTITIES (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser attribute) (aiida_vasp.parsers.content_parsers.doscar.DoscarParser attribute) (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser attribute) (aiida_vasp.parsers.content_parsers.incar.IncarParser attribute) (aiida_vasp.parsers.content_parsers.kpoints.KpointsParser attribute) (aiida_vasp.parsers.content_parsers.outcar.OutcarParser attribute) (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser attribute) (aiida_vasp.parsers.content_parsers.poscar.PoscarParser attribute) (aiida_vasp.parsers.content_parsers.potcar.PotcarParser attribute) (aiida_vasp.parsers.content_parsers.stream.StreamParser attribute) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute) parse() (aiida_vasp.calcs.w90win.DictToWin class method) (aiida_vasp.parsers.neb.NebParser method) (aiida_vasp.parsers.vasp.VaspParser method) parse_hierarchical_dict() (aiida_vasp.commands.option_parser.OptionParser class method) (in module aiida_vasp.commands.option_parser) parse_ibzkpt() (in module aiida_vasp.commands.dryrun_vasp) parse_outcar() (in module aiida_vasp.commands.dryrun_vasp) parse_win() (aiida_vasp.parsers.content_parsers.win.WinParser class method) parser_setting (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) ParserError ParserSettingsConfig (class in aiida_vasp.parsers.vasp) parsevasp_to_aiida() (in module aiida_vasp.parsers.content_parsers.kpoints) (in module aiida_vasp.parsers.content_parsers.poscar) PARTIAL (aiida_vasp.assistant.parameters.IntSmearingEnum attribute) PATH aiida-vasp-import command line option PATH (in module aiida_vasp.commands.options) PawInfo (class in aiida_vasp.utils.default_symbols) perform (aiida_vasp.utils.opthold.RelaxOptions attribute) perform_autoparallel() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) perform_relaxation() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) plain_python_args() (in module aiida_vasp.common) plot_bands() (in module aiida_vasp.utils.bands) plot_bstr() (in module aiida_vasp.utils.bands) plot_conv_data() (in module aiida_vasp.workchains.v2.converge) plot_errors_vs_iwsize() (in module aiida_vasp.utils.compare_bands) pmg_kpoints2kpointsdata() (in module aiida_vasp.inputset.pmgset) (in module aiida_vasp.protocols.pmg) POS_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) POS_SHAPE (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) POS_SHAPE_VOL (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) poscar (aiida_vasp.utils.pmg.PymatgenAdapator property) poscar_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) PoscarParser (class in aiida_vasp.parsers.content_parsers.poscar) positions (aiida_vasp.utils.opthold.RelaxOptions attribute) potcar() (in module aiida_vasp.commands.potcar) POTCAR_FAMILY_TYPE (in module aiida_vasp.data.potcar) PotcarData (class in aiida_vasp.data.potcar) PotcarFileData (class in aiida_vasp.data.potcar) PotcarGroup (class in aiida_vasp.data.potcar) PotcarIo (class in aiida_vasp.parsers.content_parsers.potcar) PotcarMetadataMixin (class in aiida_vasp.data.potcar) PotcarParser (class in aiida_vasp.parsers.content_parsers.potcar) potcars (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo property) PotcarWalker (class in aiida_vasp.data.potcar) POTENTIAL (aiida_vasp.assistant.parameters.ChargeEnum attribute) potential_family_validator() (in module aiida_vasp.workchains.v2.vasp) potential_set (aiida_vasp.data.potcar.PotcarMetadataMixin property) potentials_order() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method) prepare_for_submission() (aiida_vasp.calcs.base.VaspCalcBase method) (aiida_vasp.calcs.neb.VaspNEBCalculation method) (aiida_vasp.calcs.vasp.VaspCalculation method) (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method) prepare_inputs() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) (in module aiida_vasp.common.dryrun) prepare_process_inputs() (in module aiida_vasp.utils.workchains) PRESET aiida-vasp-presets command line option PresetConfig (class in aiida_vasp.protocols.generator) pretty_print_builder() (in module aiida_vasp.commands.launch) PROCESS aiida-vasp-tools-export command line option process_dict_option() (aiida_vasp.commands.option_parser.OptionParser class method) (in module aiida_vasp.commands.option_parser) PROCESS_PK aiida-vasp-status command line option procs_per_kgroup (aiida_vasp.common.dryrun.JobScheme property) projectors (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) protocol_overrides (aiida_vasp.protocols.generator.PresetConfig attribute) ProtocolMixin (class in aiida_vasp.protocols) PROVENANCE_EXCLUDE_LIST (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) PymatgenAdapator (class in aiida_vasp.utils.pmg) PymatgenInputAdaptor (class in aiida_vasp.protocols.pmg) PymatgenInputSet (class in aiida_vasp.inputset.pmgset) Q QuantityMissingError query_by_attrs() (aiida_vasp.data.potcar.PotcarData class method) (aiida_vasp.data.potcar.PotcarMetadataMixin class method) querybuild() (in module aiida_vasp.utils.aiida_utils) R random_rattle() (in module aiida_vasp.common.transform) rattle() (in module aiida_vasp.common.transform) read() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method) recursive_merge() (in module aiida_vasp.utils.dict_merge) recursive_merge_orig() (in module aiida_vasp.utils.dict_merge) recursive_search_dict_with_key() (in module aiida_vasp.protocols.generator) recursive_search_port_basename() (in module aiida_vasp.protocols.generator) reference_structure (aiida_vasp.common.builder_updater.VaspBuilderUpdater property) (aiida_vasp.common.builder_updater.VaspNEBUpdater property) (aiida_vasp.protocols.generator.BaseInputGenerator property) relax_option_class() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) RelaxAlgoEnum (class in aiida_vasp.assistant.parameters) relaxcat() (in module aiida_vasp.commands.tools) RelaxModeEnum (class in aiida_vasp.assistant.parameters) RelaxOptions (class in aiida_vasp.utils.opthold) remote_copy_restart_folder() (aiida_vasp.calcs.base.VaspCalcBase method) (aiida_vasp.calcs.neb.VaspNEBCalculation method) remotecat() (in module aiida_vasp.commands.tools) remotepull() (in module aiida_vasp.commands.tools) remotetail() (in module aiida_vasp.commands.tools) required_quantity (aiida_vasp.parsers.vasp.ParserSettingsConfig attribute) RequiredQuantityMissingError residual_forces_check (aiida_vasp.utils.opthold.RelaxOptions attribute) results() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain method) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) retval() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) reuse (aiida_vasp.utils.opthold.RelaxOptions attribute) run() (aiida_vasp.utils.mock_code.MockVasp method) run_auto_parallel() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) run_bands_dos() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) run_dos (aiida_vasp.utils.opthold.BandOptions attribute) run_get_node() (aiida_vasp.common.builder_updater.BaseBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) run_import() (aiida_vasp.calcs.immigrant.VaspCalcImporter class method) run_import_daemon() (aiida_vasp.calcs.immigrant.VaspCalcImporter class method) run_next_relax() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) run_relax() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) run_scf() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) run_scf_for_kpoints() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) run_scf_multi() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) run_stage() (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain method) run_static_calculation() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) run_stats (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) run_status (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) S save_all_repository_objects() (in module aiida_vasp.utils.export) save_msonable() (aiida_vasp.utils.pmg.PymatgenAdapator method) scan() (aiida_vasp.utils.mock_code.MockRegistry method) search_paths (aiida_vasp.utils.mock_code.MockRegistry property) seekpath_structure_analysis() (in module aiida_vasp.workchains.v2.bands) select_calcjob_from_work() (in module aiida_vasp.commands.tools) select_chgcar_from_inputs() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) serialize_dynamics() (in module aiida_vasp.utils.constraints) set_band_settings() (aiida_vasp.common.builder_updater.VaspBandUpdater method) (aiida_vasp.protocols.generator.VaspBandsInputGenerator method) set_code() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_conv_settings() (aiida_vasp.common.builder_updater.VaspConvUpdater method) (aiida_vasp.protocols.generator.VaspConvergenceInputGenerator method) set_ediffg() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_encut() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_final_structure() (aiida_vasp.common.builder_updater.VaspNEBUpdater method) set_ibrion() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_icharg() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_incar() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_interpolated_images() (aiida_vasp.common.builder_updater.VaspNEBUpdater method) set_isif() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_ismear() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_kpoints_mesh() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_kspacing() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_label() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.common.builder_updater.VaspNEBUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_lorbit() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_neb_images() (aiida_vasp.common.builder_updater.VaspNEBUpdater method) set_nsw() (aiida_vasp.assistant.parameters.ParameterSetFunctions method) set_options() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_potcar_file_node() (aiida_vasp.data.potcar.PotcarData method) set_potential_family() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_potential_mapping() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_relax_settings() (aiida_vasp.common.builder_updater.VaspRelaxUpdater method) (aiida_vasp.protocols.generator.VaspRelaxInputGenerator method) set_resources() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) set_settings() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) (aiida_vasp.protocols.generator.VaspBandsInputGenerator method) set_version() (aiida_vasp.data.potcar.VersioningMixin method) settings (aiida_vasp.common.builder_updater.VaspBuilderUpdater property) setup() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) (aiida_vasp.workchains.v2.converge.VaspConvergenceWorkChain method) (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) setup_calculation_options() (in module aiida_vasp.commands.utils) setup_potcar() (aiida_vasp.workchains.v2.neb.VaspNEBWorkChain method) (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) sha512 (aiida_vasp.data.potcar.PotcarMetadataMixin property) sha512_potcar() (in module aiida_vasp.data.potcar) shape (aiida_vasp.utils.opthold.RelaxOptions attribute) SHAPE_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) SHAPE_VOL (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) should_do_relax() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) should_do_scf_for_scf_kpoints() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) should_generate_path() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) should_run_scf() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) should_run_stage() (aiida_vasp.workchains.v2.relax.VaspMultiStageRelaxWorkChain method) should_run_static_calculation() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) SinglefileData (in module aiida_vasp.data.chargedensity) SITE_MAG_THRESHOLD (in module aiida_vasp.workchains.v2.bands) site_magnetization (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) site_magnetization_to_magmom() (in module aiida_vasp.common) (in module aiida_vasp.utils.workchains) size_wavefunction (aiida_vasp.common.dryrun.JobScheme property) size_wavefunction_per_proc (aiida_vasp.common.dryrun.JobScheme property) skip_param_validation (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) solve_kpar() (aiida_vasp.common.dryrun.JobScheme method) solve_ncore() (aiida_vasp.common.dryrun.JobScheme method) spglib_refine_cell() (in module aiida_vasp.common.transform) split_kpoints() (in module aiida_vasp.workchains.v2.bands) splitlines() (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser class method) STANDALONE_ARRAY_QUANTITIES (in module aiida_vasp.parsers.vasp) status() (in module aiida_vasp.commands.launch) steps (aiida_vasp.utils.opthold.RelaxOptions attribute) stop_and_return() (in module aiida_vasp.commands.mock_vasp) store() (aiida_vasp.calcs.base.VaspCalcBase method) (aiida_vasp.data.archive.ArchiveData method) (aiida_vasp.data.potcar.PotcarData method) (aiida_vasp.data.potcar.PotcarFileData method) store_relaxed() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) StreamParser (class in aiida_vasp.parsers.content_parsers.stream) stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) string() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) structure (aiida_vasp.parsers.content_parsers.poscar.PoscarParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) submit() (aiida_vasp.common.builder_updater.BaseBuilderUpdater method) (aiida_vasp.protocols.generator.BaseInputGenerator method) symbol (aiida_vasp.data.potcar.PotcarMetadataMixin property) symmetries (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property) symprec (aiida_vasp.utils.opthold.BandOptions attribute) T tailf_command() (in module aiida_vasp.commands.tools) temp_dir() (in module aiida_vasp.data.potcar) temp_potcar() (in module aiida_vasp.data.potcar) temporary_folder() (in module aiida_vasp.utils.pmg) TETRA (aiida_vasp.assistant.parameters.IntSmearingEnum attribute) title (aiida_vasp.data.potcar.PotcarMetadataMixin property) tools() (in module aiida_vasp.commands.tools) total_energies (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property) (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) trajectory (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) transform_to_bool() (aiida_vasp.parsers.content_parsers.poscar.PoscarParser method) try_convert() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method) try_grab_description() (in module aiida_vasp.commands.potcar) U unsupported_parameters (aiida_vasp.utils.opthold.CalcSettingsConfig attribute) update_code() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_dict_node() (in module aiida_vasp.common.builder_updater) (in module aiida_vasp.protocols.generator) update_docstring() (in module aiida_vasp.utils.inheritance) update_incar() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_kpoints_mesh() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_kspacing (aiida_vasp.common.builder_updater.VaspBuilderUpdater attribute) update_label() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_magmom() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) update_nested_dict() (in module aiida_vasp.utils.extended_dicts) update_nested_dict_node() (in module aiida_vasp.utils.extended_dicts) update_options() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_relax_settings (aiida_vasp.common.builder_updater.VaspRelaxUpdater attribute) update_resources() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) update_settings() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) upload_aiida_calc() (aiida_vasp.utils.mock_code.MockRegistry method) (aiida_vasp.utils.mock_code.VaspMockRegistry method) upload_aiida_work() (aiida_vasp.utils.mock_code.MockRegistry method) (aiida_vasp.utils.mock_code.VaspMockRegistry method) upload_calc() (aiida_vasp.utils.mock_code.MockRegistry method) upload_from_pymatgen() (in module aiida_vasp.commands.potcar) upload_potcar_family() (aiida_vasp.data.potcar.PotcarData class method) uploadfamily() (in module aiida_vasp.commands.potcar) use_inputset() (aiida_vasp.common.builder_updater.VaspBuilderUpdater method) (aiida_vasp.common.builder_updater.VaspNEBUpdater method) (aiida_vasp.common.builder_updater.VaspRelaxUpdater method) V validate_calc_job_custom() (in module aiida_vasp.workchains.v2.vasp) Vasp2w90Calculation (class in aiida_vasp.calcs.vasp2w90) VaspBandsInputGenerator (class in aiida_vasp.protocols.generator) VaspBandsWorkChain (class in aiida_vasp.workchains.v2.bands) VaspBandUpdater (class in aiida_vasp.common.builder_updater) VaspBuilderUpdater (class in aiida_vasp.common.builder_updater) VaspCalcBase (class in aiida_vasp.calcs.base) VaspCalcImporter (class in aiida_vasp.calcs.immigrant) VaspCalculation (class in aiida_vasp.calcs.vasp) VaspConvergenceInputGenerator (class in aiida_vasp.protocols.generator) VaspConvergenceWorkChain (class in aiida_vasp.workchains.v2.converge) VaspConvUpdater (class in aiida_vasp.common.builder_updater) VaspHybridBandsInputGenerator (class in aiida_vasp.protocols.generator) VaspHybridBandsWorkChain (class in aiida_vasp.workchains.v2.bands) VaspHybridBandUpdater (class in aiida_vasp.common.builder_updater) VaspInputGenerator (class in aiida_vasp.protocols.generator) VASPInputSet (class in aiida_vasp.inputset.vaspsets) VaspMockRegistry (class in aiida_vasp.utils.mock_code) VaspMultiStageRelaxUpdater (class in aiida_vasp.common.builder_updater) VaspMultiStageRelaxWorkChain (class in aiida_vasp.workchains.v2.relax) VaspNEBCalculation (class in aiida_vasp.calcs.neb) VaspNEBUpdater (class in aiida_vasp.common.builder_updater) VaspNEBWorkChain (class in aiida_vasp.workchains.v2.neb) VaspParser (class in aiida_vasp.parsers.vasp) VaspPresetConfig (class in aiida_vasp.common.builder_updater) VaspRelaxInputGenerator (class in aiida_vasp.protocols.generator) VaspRelaxUpdater (class in aiida_vasp.common.builder_updater) VaspRelaxWorkChain (class in aiida_vasp.workchains.v2.relax) vasprun (aiida_vasp.utils.pmg.PymatgenAdapator property) vasprun_dict (aiida_vasp.utils.pmg.PymatgenAdapator property) VasprunParser (class in aiida_vasp.parsers.content_parsers.vasprun) VaspWorkChain (class in aiida_vasp.workchains.v2.vasp) verbose_report() (aiida_vasp.workchains.v2.vasp.VaspWorkChain method) verify() (aiida_vasp.data.potcar.PotcarGroup method) verify_inputs() (aiida_vasp.calcs.base.VaspCalcBase method) (aiida_vasp.calcs.neb.VaspNEBCalculation method) (aiida_vasp.calcs.vasp.VaspCalculation method) verify_last_relax() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) verify_next_workchain() (aiida_vasp.workchains.v2.relax.VaspRelaxWorkChain method) verify_relax() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) verify_scf() (aiida_vasp.workchains.v2.bands.VaspBandsWorkChain method) verify_scf_for_kpoints() (aiida_vasp.workchains.v2.bands.VaspHybridBandsWorkChain method) verify_unique() (aiida_vasp.data.potcar.PotcarData method) (aiida_vasp.data.potcar.PotcarMetadataMixin method) version (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property) VERSION (in module aiida_vasp.utils.default_symbols) VersioningMixin (class in aiida_vasp.data.potcar) view_images() (aiida_vasp.common.builder_updater.VaspNEBUpdater method) VOL_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute) volume (aiida_vasp.utils.opthold.RelaxOptions attribute) VTST_ADDITIONAL_TAGS (in module aiida_vasp.workchains.v2.neb) VtstNebOutcarParser (class in aiida_vasp.parsers.content_parsers.outcar) W walk() (aiida_vasp.data.potcar.PotcarWalker method) warn_deprecated_options() (in module aiida_vasp.common) warnings (aiida_vasp.parsers.content_parsers.stream.StreamParser property) WAVE (aiida_vasp.assistant.parameters.ChargeEnum attribute) WavefunData (class in aiida_vasp.data.wavefun) WF_ENTRYPOINT (aiida_vasp.common.builder_updater.VaspBandUpdater attribute) (aiida_vasp.common.builder_updater.VaspBuilderUpdater attribute) (aiida_vasp.common.builder_updater.VaspConvUpdater attribute) (aiida_vasp.common.builder_updater.VaspHybridBandUpdater attribute) (aiida_vasp.common.builder_updater.VaspMultiStageRelaxUpdater attribute) (aiida_vasp.common.builder_updater.VaspNEBUpdater attribute) (aiida_vasp.common.builder_updater.VaspRelaxUpdater attribute) (aiida_vasp.protocols.generator.BaseInputGenerator attribute) (aiida_vasp.protocols.generator.VaspBandsInputGenerator attribute) (aiida_vasp.protocols.generator.VaspConvergenceInputGenerator attribute) (aiida_vasp.protocols.generator.VaspHybridBandsInputGenerator attribute) (aiida_vasp.protocols.generator.VaspRelaxInputGenerator attribute) WinParser (class in aiida_vasp.parsers.content_parsers.win) WithBuilderUpdater (class in aiida_vasp.workchains.v2.mixins) WORKFLOW aiida-vasp-tools-relaxcat command line option WORKFLOW_TAG aiida-vasp-protocols command line option write() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method) (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method) write_additional() (aiida_vasp.calcs.base.VaspCalcBase method) (aiida_vasp.calcs.neb.VaspNEBCalculation method) (aiida_vasp.calcs.vasp.VaspCalculation method) (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method) write_chgcar() (aiida_vasp.calcs.vasp.VaspCalculation method) write_incar() (aiida_vasp.calcs.neb.VaspNEBCalculation method) (aiida_vasp.calcs.vasp.VaspCalculation method) write_kpoints() (aiida_vasp.calcs.vasp.VaspCalculation method) write_neb_poscar() (aiida_vasp.calcs.neb.VaspNEBCalculation method) write_poscar() (aiida_vasp.calcs.vasp.VaspCalculation method) write_potcar() (aiida_vasp.calcs.vasp.VaspCalculation method) write_wavecar() (aiida_vasp.calcs.vasp.VaspCalculation method) write_win() (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method)