Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | R | S | T | U | V _ __abstractmethods__ (aiida_castep.calculations.castep.CastepCalculation attribute) (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.otfg.OTFGGroup attribute) (aiida_castep.data.usp.UspData attribute) (aiida_castep.parsers.castep.CastepParser attribute) (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) (aiida_castep.workflows.base.CastepBaseWorkChain attribute) (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) (aiida_castep.workflows.relax.CastepRelaxWorkChain attribute) __dict__ (aiida_castep.calculations.helper.CastepHelper attribute) (aiida_castep.calculations.inpgen.CastepInputGenerator attribute) (aiida_castep.parsers.castep.RetrievedFileManager attribute) (aiida_castep.parsers.castep_bin.CastepbinFile attribute) (aiida_castep.parsers.raw_parser.LineParser attribute) (aiida_castep.parsers.raw_parser.Matcher attribute) (aiida_castep.parsers.raw_parser.RawParser attribute) (aiida_castep.utils.dos.DOSProcessor attribute) (aiida_castep.utils.mock.MockOutput attribute) (aiida_castep.utils.mock_code.MockCastep attribute) (aiida_castep.utils.mock_code.MockRegistry attribute) __getnewargs__() (aiida_castep.workflows.common.ErrorHandler method) (aiida_castep.workflows.common.ErrorHandlerReport method) __init__() (aiida_castep.calculations.datastructure.CastepInputFile method) (aiida_castep.calculations.helper.CastepHelper method) (aiida_castep.calculations.inpgen.CastepInputGenerator method) (aiida_castep.data.otfg.OTFGData method) (aiida_castep.data.usp.UspData method) (aiida_castep.parsers.castep.RetrievedFileManager method) (aiida_castep.parsers.castep_bin.CastepbinFile method) (aiida_castep.parsers.raw_parser.LineParser method) (aiida_castep.parsers.raw_parser.Matcher method) (aiida_castep.parsers.raw_parser.RawParser method) (aiida_castep.utils.dos.DOSProcessor method) (aiida_castep.utils.mock.MockOutput method) (aiida_castep.utils.mock_code.MockCastep method) (aiida_castep.utils.mock_code.MockRegistry method) (aiida_castep.workflows.base.CastepBaseWorkChain method) __module__ (aiida_castep.calculations.castep.CastepCalculation attribute) (aiida_castep.calculations.datastructure.CastepInputFile attribute) (aiida_castep.calculations.datastructure.CellFile attribute) (aiida_castep.calculations.datastructure.ParamFile attribute) (aiida_castep.calculations.helper.CastepHelper attribute) (aiida_castep.calculations.helper.HelperCheckError attribute) (aiida_castep.calculations.inpgen.CastepInputGenerator attribute) (aiida_castep.calculations.tools.CastepCalcTools attribute) (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.otfg.OTFGGroup attribute) (aiida_castep.data.usp.UspData attribute) (aiida_castep.parsers.castep.CastepParser attribute) (aiida_castep.parsers.castep.RetrievedFileManager attribute) (aiida_castep.parsers.castep_bin.CastepbinFile attribute) (aiida_castep.parsers.raw_parser.LineParser attribute) (aiida_castep.parsers.raw_parser.Matcher attribute) (aiida_castep.parsers.raw_parser.RawParser attribute) (aiida_castep.parsers.raw_parser.UnitMatcher attribute) (aiida_castep.parsers.utils.CASTEPOutputParsingError attribute) (aiida_castep.utils.dos.DOSProcessor attribute) (aiida_castep.utils.mock.MockOutput attribute) (aiida_castep.utils.mock_code.MockCastep attribute) (aiida_castep.utils.mock_code.MockRegistry attribute) (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) (aiida_castep.workflows.base.CastepBaseWorkChain attribute) (aiida_castep.workflows.common.ErrorHandler attribute) (aiida_castep.workflows.common.ErrorHandlerReport attribute) (aiida_castep.workflows.common.UnexpectedCalculationFailure attribute) (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) (aiida_castep.workflows.relax.CastepRelaxWorkChain attribute) __new__() (aiida_castep.workflows.common.ErrorHandler static method) (aiida_castep.workflows.common.ErrorHandlerReport static method) __parameters__ (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.otfg.OTFGGroup attribute) (aiida_castep.data.usp.UspData attribute) __repr__() (aiida_castep.workflows.common.ErrorHandler method) (aiida_castep.workflows.common.ErrorHandlerReport method) __slots__ (aiida_castep.workflows.common.ErrorHandler attribute) (aiida_castep.workflows.common.ErrorHandlerReport attribute) __weakref__ (aiida_castep.calculations.helper.CastepHelper attribute) (aiida_castep.calculations.helper.HelperCheckError attribute) (aiida_castep.calculations.inpgen.CastepInputGenerator attribute) (aiida_castep.parsers.castep.RetrievedFileManager attribute) (aiida_castep.parsers.castep_bin.CastepbinFile attribute) (aiida_castep.parsers.raw_parser.LineParser attribute) (aiida_castep.parsers.raw_parser.Matcher attribute) (aiida_castep.parsers.raw_parser.RawParser attribute) (aiida_castep.utils.dos.DOSProcessor attribute) (aiida_castep.utils.mock.MockOutput attribute) (aiida_castep.utils.mock_code.MockCastep attribute) (aiida_castep.utils.mock_code.MockRegistry attribute) _abc_impl (aiida_castep.calculations.castep.CastepCalculation attribute) (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.otfg.OTFGGroup attribute) (aiida_castep.data.usp.UspData attribute) (aiida_castep.parsers.castep.CastepParser attribute) (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) (aiida_castep.workflows.base.CastepBaseWorkChain attribute) (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) (aiida_castep.workflows.relax.CastepRelaxWorkChain attribute) _acceptable_tasks (aiida_castep.calculations.castep.CastepCalculation attribute) _asdict() (aiida_castep.workflows.common.ErrorHandler method) (aiida_castep.workflows.common.ErrorHandlerReport method) _base_wk_string (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) _calculation_class (aiida_castep.workflows.base.CastepBaseWorkChain attribute) _cell_links (aiida_castep.calculations.castep.CastepCalculation attribute) _check_dict() (aiida_castep.calculations.helper.CastepHelper method) _compute_castep_gam_offset() (in module aiida_castep.workflows.base) _context_pain_dicts (aiida_castep.workflows.base.CastepBaseWorkChain attribute) _copied_attributes (aiida_castep.calculations.castep.CastepCalculation attribute) _default_fix_cell_iter_max (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) _default_retrieve_list (aiida_castep.calculations.castep.CastepCalculation attribute) _default_var_cell_iter_max (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) _DEFAULTS (aiida_castep.calculations.castep.CastepCalculation attribute) _error_handlers (aiida_castep.workflows.base.CastepBaseWorkChain attribute) _extra_kpoints (aiida_castep.calculations.castep.CastepCalculation attribute) _field_defaults (aiida_castep.workflows.common.ErrorHandler attribute) (aiida_castep.workflows.common.ErrorHandlerReport attribute) _fields (aiida_castep.workflows.common.ErrorHandler attribute) (aiida_castep.workflows.common.ErrorHandlerReport attribute) _fields_defaults (aiida_castep.workflows.common.ErrorHandler attribute) (aiida_castep.workflows.common.ErrorHandlerReport attribute) _from_flat_dict() (aiida_castep.calculations.helper.CastepHelper method) _generate_header_lines() (aiida_castep.calculations.castep.CastepCalculation method) _get_castep_output_file() (in module aiida_castep.workflows.base) _get_pseudos_from_aiida_pseudo() (in module aiida_castep.data) _get_suggestion() (in module aiida_castep.calculations.helper) _handle_calculation_failure() (aiida_castep.workflows.base.CastepBaseWorkChain method) _handle_no_empty_bands() (aiida_castep.workflows.base.CastepBaseWorkChain method) (in module aiida_castep.workflows.base) _handle_scf_failure() (aiida_castep.workflows.base.CastepBaseWorkChain method) (in module aiida_castep.workflows.base) _handle_stop_by_request() (aiida_castep.workflows.base.CastepBaseWorkChain method) (in module aiida_castep.workflows.base) _handle_unexpected_failure() (aiida_castep.workflows.base.CastepBaseWorkChain method) _handle_walltime_limit() (aiida_castep.workflows.base.CastepBaseWorkChain method) (in module aiida_castep.workflows.base) _has_empty_bands() (aiida_castep.parsers.castep.CastepParser method) _include_extra_kpoints() (aiida_castep.calculations.inpgen.CastepInputGenerator method) _logger (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.usp.UspData attribute) _lowercase_dict() (in module aiida_castep.calculations.utils) _make() (aiida_castep.workflows.common.ErrorHandler class method) (aiida_castep.workflows.common.ErrorHandlerReport class method) _max_meta_iterations (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain attribute) (aiida_castep.workflows.relax.CastepRelaxWorkChain attribute) _param_links (aiida_castep.calculations.castep.CastepCalculation attribute) _plugin_type_string (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.usp.UspData attribute) _prepare_cell_file() (aiida_castep.calculations.castep.CastepCalculation method) (aiida_castep.calculations.inpgen.CastepInputGenerator method) _prepare_param_file() (aiida_castep.calculations.inpgen.CastepInputGenerator method) _prepare_process_inputs() (aiida_castep.workflows.base.CastepBaseWorkChain method) _prepare_pseudo_potentials() (aiida_castep.calculations.inpgen.CastepInputGenerator method) _push_parameters() (aiida_castep.workflows.relax.CastepRelaxWorkChain method) _query_type_string (aiida_castep.data.otfg.OTFGData attribute) (aiida_castep.data.usp.UspData attribute) _reg_file (aiida_castep.utils.mock.MockOutput property) _register_folder() (aiida_castep.utils.mock_code.MockRegistry method) _reindex2() (aiida_castep.parsers.castep_bin.CastepbinFile method) _reindex3() (aiida_castep.parsers.castep_bin.CastepbinFile method) _relax_wk_string (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) _replace() (aiida_castep.workflows.common.ErrorHandler method) (aiida_castep.workflows.common.ErrorHandlerReport method) _setting_key (aiida_castep.parsers.castep.CastepParser attribute) _setup_logger() (aiida_castep.utils.mock_code.MockRegistry method) _spec (aiida_castep.workflows.base.CastepBaseWorkChain attribute) (aiida_castep.workflows.relax.CastepRelaxWorkChain attribute) _task_name (aiida_castep.workflows.bands.CastepBandsWorkChain attribute) _type_string (aiida_castep.data.otfg.OTFGGroup attribute) _uppercase_dict() (in module aiida_castep.calculations.utils) _validate() (aiida_castep.data.otfg.OTFGData method) (aiida_castep.data.usp.UspData method) _verbose (aiida_castep.workflows.base.CastepBaseWorkChain attribute) _write_headers (aiida_castep.calculations.castep.CastepCalculation attribute) A add_last_if_exists() (in module aiida_castep.parsers.utils) aiida_castep module aiida_castep._version module aiida_castep.calculations module aiida_castep.calculations.castep module aiida_castep.calculations.datastructure module aiida_castep.calculations.helper module aiida_castep.calculations.helper.generate module aiida_castep.calculations.inpgen module aiida_castep.calculations.tools module aiida_castep.calculations.utils module aiida_castep.cmdline module aiida_castep.cmdline.helper_cmd module aiida_castep.cmdline.mock_castep module aiida_castep.cmdline.otfg_cmd module aiida_castep.common module aiida_castep.data module aiida_castep.data.otfg module aiida_castep.data.usp module aiida_castep.data.utils module aiida_castep.parsers module aiida_castep.parsers.castep module aiida_castep.parsers.castep_bin module aiida_castep.parsers.constants module aiida_castep.parsers.raw_parser module aiida_castep.parsers.utils module aiida_castep.utils module aiida_castep.utils.dos module aiida_castep.utils.mock module aiida_castep.utils.mock_code module aiida_castep.workflows module aiida_castep.workflows.bands module aiida_castep.workflows.base module aiida_castep.workflows.common module aiida_castep.workflows.relax module ase_to_castep_index() (in module aiida_castep.utils) atoms_to_castep() (in module aiida_castep.utils) B band_array_ensure_ndim() (in module aiida_castep.utils) bands_from_castepbin() (in module aiida_castep.parsers.castep) bands_to_bandsdata() (in module aiida_castep.parsers.castep) bin_width (aiida_castep.utils.dos.DOSProcessor property) C calculate_hash() (aiida_castep.utils.mock.MockOutput method) castep_help_version (aiida_castep.calculations.helper.CastepHelper property) castep_input_parameters (aiida_castep.parsers.castep.CastepParser property) castep_input_summary() (in module aiida_castep.calculations.tools) castep_task (aiida_castep.parsers.castep.CastepParser property) castep_to_atoms() (in module aiida_castep.utils) CastepAlterRelaxWorkChain (class in aiida_castep.workflows.relax) CastepBandsWorkChain (class in aiida_castep.workflows.bands) CastepBaseWorkChain (class in aiida_castep.workflows.base) CastepbinFile (class in aiida_castep.parsers.castep_bin) CastepCalcTools (class in aiida_castep.calculations.tools) CastepCalculation (class in aiida_castep.calculations.castep) CastepHelper (class in aiida_castep.calculations.helper) CastepInputFile (class in aiida_castep.calculations.datastructure) CastepInputGenerator (class in aiida_castep.calculations.inpgen) CASTEPOutputParsingError CastepParser (class in aiida_castep.parsers.castep) CastepRelaxWorkChain (class in aiida_castep.workflows.relax) cell (aiida_castep.parsers.castep_bin.CastepbinFile property) CellFile (class in aiida_castep.calculations.datastructure) check_dict() (aiida_castep.calculations.helper.CastepHelper method) check_incompatible() (in module aiida_castep.calculations.helper) check_restart() (aiida_castep.calculations.castep.CastepCalculation class method) compare_with() (aiida_castep.calculations.tools.CastepCalcTools method) compose_labelled_bands() (in module aiida_castep.workflows.bands) compute_hash() (aiida_castep.utils.mock_code.MockRegistry static method) compute_kpoints_spacing() (in module aiida_castep.utils) copy_from_aiida() (in module aiida_castep.utils.mock_code) copy_results() (aiida_castep.utils.mock.MockOutput method) create_restart() (aiida_castep.calculations.tools.CastepCalcTools method) (in module aiida_castep.calculations.tools) D data_path() (in module aiida_castep.cmdline.mock_castep) define() (aiida_castep.calculations.castep.CastepCalculation class method) (aiida_castep.workflows.bands.CastepBandsWorkChain class method) (aiida_castep.workflows.base.CastepBaseWorkChain class method) (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain class method) (aiida_castep.workflows.relax.CastepRelaxWorkChain class method) desort_atoms_castep() (in module aiida_castep.utils) desort_structure() (in module aiida_castep.parsers.utils) do_break (aiida_castep.workflows.common.ErrorHandlerReport attribute) dos_from_bands() (in module aiida_castep.workflows.bands) DOSProcessor (class in aiida_castep.utils.dos) dot_proc() (in module aiida_castep.calculations.helper.generate) (in module aiida_castep.cmdline.helper_cmd) dryrun_test() (aiida_castep.calculations.castep.CastepCalculation class method) E eigenvalues (aiida_castep.parsers.castep_bin.CastepbinFile property) element (aiida_castep.data.otfg.OTFGData property) (aiida_castep.data.usp.UspData property) ensure_checkpoint() (in module aiida_castep.workflows.bands) entry (aiida_castep.data.otfg.OTFGData property) ErrorHandler (class in aiida_castep.workflows.common) ErrorHandlerReport (class in aiida_castep.workflows.common) exit_code (aiida_castep.workflows.common.ErrorHandlerReport attribute) export_calculation() (in module aiida_castep.utils) extract_calc_by_hash() (aiida_castep.utils.mock_code.MockRegistry method) extract_calc_by_path() (aiida_castep.utils.mock_code.MockRegistry method) F fermi_energy (aiida_castep.parsers.castep_bin.CastepbinFile property) finalize() (aiida_castep.workflows.relax.CastepRelaxWorkChain method) find_help_info() (in module aiida_castep.calculations.helper) forces (aiida_castep.parsers.castep_bin.CastepbinFile property) from_entry() (aiida_castep.data.otfg.OTFGData class method) from_md5() (aiida_castep.data.usp.UspData class method) G gaussian_kernel() (in module aiida_castep.utils.dos) generate_ionic_fix_cons() (in module aiida_castep.utils) generate_rel_fix() (in module aiida_castep.utils) get_castep_commands() (in module aiida_castep.calculations.helper.generate) get_castep_input_summary() (aiida_castep.calculations.castep.CastepCalculation static method) (aiida_castep.calculations.tools.CastepCalcTools method) get_castep_ion_line() (in module aiida_castep.calculations.utils) get_desort_args() (in module aiida_castep.parsers.utils) get_dos() (aiida_castep.utils.dos.DOSProcessor method) get_file_lines() (aiida_castep.calculations.datastructure.CastepInputFile method) get_hash() (in module aiida_castep.utils.mock) (in module aiida_castep.utils.mock_code) get_helper() (in module aiida_castep.cmdline.helper_cmd) get_iter_parser() (in module aiida_castep.parsers.raw_parser) get_object_content() (aiida_castep.parsers.castep.RetrievedFileManager method) get_or_create() (aiida_castep.data.otfg.OTFGData class method) (aiida_castep.data.usp.UspData class method) get_otfg_group() (aiida_castep.data.otfg.OTFGData class method) get_otfg_groups() (aiida_castep.data.otfg.OTFGData class method) get_path_by_hash() (aiida_castep.utils.mock_code.MockRegistry method) get_path_by_name() (aiida_castep.utils.mock_code.MockRegistry method) get_pseudos_from_structure() (in module aiida_castep.data) get_remote_folder_info() (in module aiida_castep.utils) get_remote_folder_size() (in module aiida_castep.utils) get_string() (aiida_castep.calculations.datastructure.CastepInputFile method) get_suggestion() (aiida_castep.calculations.helper.CastepHelper method) get_usp_element() (in module aiida_castep.data.utils) get_usp_group() (aiida_castep.data.usp.UspData class method) get_usp_groups() (aiida_castep.data.usp.UspData class method) H has_file() (aiida_castep.parsers.castep.RetrievedFileManager method) has_spin (aiida_castep.utils.dos.DOSProcessor property) help_dict (aiida_castep.calculations.helper.CastepHelper property) HelperCheckError I inspect_bands_dos() (aiida_castep.workflows.bands.CastepBandsWorkChain method) inspect_calculation() (aiida_castep.workflows.base.CastepBaseWorkChain method) inspect_dryrun() (aiida_castep.workflows.base.CastepBaseWorkChain method) inspect_relax() (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain method) (aiida_castep.workflows.relax.CastepRelaxWorkChain method) is_castep_sorted() (in module aiida_castep.utils) is_handled (aiida_castep.workflows.common.ErrorHandlerReport attribute) is_runnable (aiida_castep.utils.mock_code.MockCastep property) K kpoint_weights (aiida_castep.parsers.castep_bin.CastepbinFile property) kpoints (aiida_castep.parsers.castep_bin.CastepbinFile property) kpoints_current_cell (aiida_castep.parsers.castep_bin.CastepbinFile property) kpoints_indices (aiida_castep.parsers.castep_bin.CastepbinFile property) L LineParser (class in aiida_castep.parsers.raw_parser) list_object_names() (aiida_castep.parsers.castep.RetrievedFileManager method) load_helper_dict() (aiida_castep.calculations.helper.CastepHelper method) load_json() (in module aiida_castep.calculations.helper) M match_pattern() (aiida_castep.parsers.raw_parser.Matcher method) (aiida_castep.parsers.raw_parser.UnitMatcher method) Matcher (class in aiida_castep.parsers.raw_parser) max_eigen_value (aiida_castep.utils.dos.DOSProcessor property) md5sum (aiida_castep.data.usp.UspData property) method (aiida_castep.workflows.common.ErrorHandler attribute) migrate_otfg_family() (in module aiida_castep.data.otfg) min_eigen_value (aiida_castep.utils.dos.DOSProcessor property) MockCastep (class in aiida_castep.utils.mock_code) MockOutput (class in aiida_castep.utils.mock) MockRegistry (class in aiida_castep.utils.mock_code) module aiida_castep aiida_castep._version aiida_castep.calculations aiida_castep.calculations.castep aiida_castep.calculations.datastructure aiida_castep.calculations.helper aiida_castep.calculations.helper.generate aiida_castep.calculations.inpgen aiida_castep.calculations.tools aiida_castep.calculations.utils aiida_castep.cmdline aiida_castep.cmdline.helper_cmd aiida_castep.cmdline.mock_castep aiida_castep.cmdline.otfg_cmd aiida_castep.common aiida_castep.data aiida_castep.data.otfg aiida_castep.data.usp aiida_castep.data.utils aiida_castep.parsers aiida_castep.parsers.castep aiida_castep.parsers.castep_bin aiida_castep.parsers.constants aiida_castep.parsers.raw_parser aiida_castep.parsers.utils aiida_castep.utils aiida_castep.utils.dos aiida_castep.utils.mock aiida_castep.utils.mock_code aiida_castep.workflows aiida_castep.workflows.bands aiida_castep.workflows.base aiida_castep.workflows.common aiida_castep.workflows.relax N nested_update() (in module aiida_castep.workflows.bands) nested_update_dict_node() (in module aiida_castep.workflows.bands) O occupancies (aiida_castep.parsers.castep_bin.CastepbinFile property) on_terminated() (aiida_castep.workflows.bands.CastepBandsWorkChain method) (aiida_castep.workflows.base.CastepBaseWorkChain method) open() (aiida_castep.parsers.castep.RetrievedFileManager method) otfg_family_type_string (aiida_castep.data.otfg.OTFGData attribute) OTFGData (class in aiida_castep.data.otfg) OTFGGroup (class in aiida_castep.data.otfg) output_file() (in module aiida_castep.cmdline.mock_castep) P ParamFile (class in aiida_castep.calculations.datastructure) parse() (aiida_castep.parsers.castep.CastepParser method) (aiida_castep.parsers.raw_parser.LineParser method) (aiida_castep.parsers.raw_parser.RawParser method) parse_castep_text_output() (in module aiida_castep.parsers.raw_parser) parse_dot_bands() (aiida_castep.parsers.raw_parser.RawParser method) (in module aiida_castep.parsers.raw_parser) parse_dot_castep() (aiida_castep.parsers.raw_parser.RawParser method) parse_force_box() (in module aiida_castep.parsers.raw_parser) parse_geom() (aiida_castep.parsers.raw_parser.RawParser method) parse_geom_text_output() (in module aiida_castep.parsers.raw_parser) parse_help_string() (in module aiida_castep.calculations.helper.generate) parse_stress_box() (in module aiida_castep.parsers.raw_parser) prepare_calculation() (aiida_castep.workflows.base.CastepBaseWorkChain method) prepare_for_submission() (aiida_castep.calculations.castep.CastepCalculation method) prepare_inputs() (aiida_castep.calculations.inpgen.CastepInputGenerator method) priority (aiida_castep.workflows.common.ErrorHandler attribute) progress() (in module aiida_castep.calculations.helper.generate) (in module aiida_castep.cmdline.helper_cmd) R RawParser (class in aiida_castep.parsers.raw_parser) read_popn() (in module aiida_castep.utils) register() (aiida_castep.utils.mock.MockOutput method) register_error_handler() (in module aiida_castep.workflows.common) register_node() (aiida_castep.utils.mock.MockOutput method) registry (aiida_castep.utils.mock.MockOutput property) result() (aiida_castep.workflows.relax.CastepRelaxWorkChain method) results() (aiida_castep.workflows.base.CastepBaseWorkChain method) retrieve_dict (aiida_castep.calculations.castep.CastepCalculation attribute) RetrievedFileManager (class in aiida_castep.parsers.castep) reuse_kpoints_grid() (in module aiida_castep.utils) run() (aiida_castep.utils.mock.MockOutput method) (aiida_castep.utils.mock_code.MockCastep method) run_bands_dos() (aiida_castep.workflows.bands.CastepBandsWorkChain method) run_calculation() (aiida_castep.workflows.base.CastepBaseWorkChain method) run_dry_run() (aiida_castep.workflows.base.CastepBaseWorkChain method) run_relax() (aiida_castep.workflows.bands.CastepBandsWorkChain method) (aiida_castep.workflows.relax.CastepRelaxWorkChain method) run_scf() (aiida_castep.workflows.bands.CastepBandsWorkChain method) run_seekpath() (aiida_castep.workflows.bands.CastepBandsWorkChain method) S save_helper_dict() (aiida_castep.calculations.helper.CastepHelper method) scaled_positions (aiida_castep.parsers.castep_bin.CastepbinFile property) scan() (aiida_castep.utils.mock_code.MockRegistry method) seekpath_structure_analysis() (in module aiida_castep.workflows.bands) set_cons_and_imax() (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain method) set_element() (aiida_castep.data.otfg.OTFGData method) (aiida_castep.data.usp.UspData method) set_file() (aiida_castep.data.usp.UspData method) set_string() (aiida_castep.data.otfg.OTFGData method) setup() (aiida_castep.workflows.bands.CastepBandsWorkChain method) (aiida_castep.workflows.base.CastepBaseWorkChain method) (aiida_castep.workflows.relax.CastepAlterRelaxWorkChain method) (aiida_castep.workflows.relax.CastepRelaxWorkChain method) setup_restart_folder() (aiida_castep.workflows.bands.CastepBandsWorkChain method) should_do_relax() (aiida_castep.workflows.bands.CastepBandsWorkChain method) should_dry_run() (aiida_castep.workflows.base.CastepBaseWorkChain method) should_run_calculation() (aiida_castep.workflows.base.CastepBaseWorkChain method) should_run_relax() (aiida_castep.workflows.relax.CastepRelaxWorkChain method) should_run_scf() (aiida_castep.workflows.bands.CastepBandsWorkChain method) should_run_seekpath() (aiida_castep.workflows.bands.CastepBandsWorkChain method) sort_atoms_castep() (in module aiida_castep.utils) split_otfg_entry() (in module aiida_castep.data.utils) stop_and_return() (in module aiida_castep.cmdline.mock_castep) store() (aiida_castep.data.otfg.OTFGData method) (aiida_castep.data.usp.UspData method) string (aiida_castep.data.otfg.OTFGData property) (aiida_castep.data.usp.UspData property) structure_from_input() (in module aiida_castep.parsers.utils) submit_test() (aiida_castep.calculations.castep.CastepCalculation class method) (in module aiida_castep.calculations.castep) T take_popn() (in module aiida_castep.utils) test_hash() (in module aiida_castep.utils.mock) total_energy (aiida_castep.parsers.castep_bin.CastepbinFile property) traj_to_atoms() (in module aiida_castep.utils) U UnexpectedCalculationFailure UnitMatcher (class in aiida_castep.parsers.raw_parser) update_paraemters() (aiida_castep.calculations.castep.CastepCalculation static method) update_parameters() (in module aiida_castep.calculations.tools) upload_aiida_calc() (aiida_castep.utils.mock_code.MockRegistry method) upload_aiida_work() (aiida_castep.utils.mock_code.MockRegistry method) upload_calc() (aiida_castep.utils.mock_code.MockRegistry method) upload_otfg_family() (in module aiida_castep.data.otfg) upload_usp_family() (in module aiida_castep.data.usp) use_pseudos_from_family() (aiida_castep.calculations.castep.CastepCalculation static method) (in module aiida_castep.calculations.tools) UspData (class in aiida_castep.data.usp) uspfamily_type_string (aiida_castep.data.usp.UspData attribute) V validate_dryrun_inputs() (aiida_castep.workflows.base.CastepBaseWorkChain method) validate_inputs() (aiida_castep.workflows.base.CastepBaseWorkChain method) verify_relax() (aiida_castep.workflows.bands.CastepBandsWorkChain method) verify_scf() (aiida_castep.workflows.bands.CastepBandsWorkChain method)