Index

_

__enter__() (aiida.transport.__init__.Transport method) __exit__() (aiida.transport.__init__.Transport method)

__init__() (aiida.cmdline.commands.daemon.Daemon method) (aiida.cmdline.commands.data.Data method) (aiida.orm.calculation.job.CalculationResultManager method) (aiida.orm.data.structure.Kind method) (aiida.orm.data.structure.Site method) (aiida.orm.node.AttributeManager method) (aiida.orm.node.Node method) (aiida.orm.node.NodeInputManager method) (aiida.orm.node.NodeOutputManager method) (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) __iter__() (aiida.tools.dbimporters.baseclasses.DbSearchResults method)

A

abspath (aiida.common.folders.Folder attribute) accepts_default_mpiprocs_per_machine() (aiida.scheduler.datastructures.JobResource class method) (aiida.scheduler.datastructures.NodeNumberJobResource class method) (aiida.scheduler.datastructures.ParEnvJobResource class method) add_attr_filter() (aiida.orm.querytool.QueryTool method) add_attribute() (aiida.orm.workflow.Workflow method) add_attributes() (aiida.orm.workflow.Workflow method) add_comment() (aiida.orm.node.Node method) add_extra_filter() (aiida.orm.querytool.QueryTool method) add_from_logrecord() (aiida.djsite.db.models.DbLog class method) add_path() (aiida.orm.data.remote.RemoteData method) (aiida.orm.data.singlefile.SinglefileData method) (aiida.orm.node.Node method) (aiida.orm.workflow.Workflow method) add_result() (aiida.orm.workflow.Workflow method) add_results() (aiida.orm.workflow.Workflow method) aiida.cmdline (module) aiida.cmdline.baseclass (module) aiida.cmdline.commands.daemon (module) aiida.cmdline.commands.data (module) aiida.cmdline.verdilib (module) aiida.common (module) aiida.common.datastructures (module) aiida.common.exceptions (module) aiida.common.extendeddicts (module) aiida.common.folders (module) aiida.common.pluginloader (module) aiida.common.utils (module) aiida.djsite.db.models (module) aiida.execmanager (module) aiida.orm (module) aiida.orm.calculation (module) aiida.orm.calculation.inline (module) aiida.orm.calculation.job (module) aiida.orm.calculation.job.quantumespresso.pw (module) aiida.orm.calculation.job.quantumespresso.pwimmigrant (module) aiida.orm.calculation.job.simpleplugins.templatereplacer (module) aiida.orm.code (module) aiida.orm.computer (module) aiida.orm.data (module) aiida.orm.data.array (module) aiida.orm.data.array.kpoints (module) aiida.orm.data.array.trajectory (module) aiida.orm.data.cif (module) aiida.orm.data.folder (module) aiida.orm.data.parameter (module) aiida.orm.data.remote (module) aiida.orm.data.singlefile (module) aiida.orm.data.structure (module) aiida.orm.data.upf (module)

aiida.orm.node (module) aiida.orm.querytool (module) aiida.orm.workflow (module) aiida.parsers.plugins.quantumespresso (module) aiida.parsers.plugins.quantumespresso.basic_raw_parser_cp (module) aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw (module) aiida.parsers.plugins.quantumespresso.basicpw (module) aiida.parsers.plugins.quantumespresso.constants (module) aiida.parsers.plugins.quantumespresso.cp (module) aiida.scheduler.__init__ (module) aiida.scheduler.datastructures (module) aiida.tools.codespecific.quantumespresso.pwinputparser (module) aiida.tools.dbexporters.tcod (module) aiida.tools.dbexporters.tcod_plugins (module) aiida.tools.dbexporters.tcod_plugins.cp (module) aiida.tools.dbexporters.tcod_plugins.nwcpymatgen (module) aiida.tools.dbexporters.tcod_plugins.pw (module) aiida.tools.dbimporters (module) aiida.tools.dbimporters.baseclasses (module) aiida.tools.dbimporters.plugins.cod (module) aiida.tools.dbimporters.plugins.icsd (module) aiida.tools.dbimporters.plugins.mpod (module) aiida.tools.dbimporters.plugins.nninc (module) aiida.tools.dbimporters.plugins.oqmd (module) aiida.tools.dbimporters.plugins.pcod (module) aiida.tools.dbimporters.plugins.tcod (module) aiida.transport.__init__ (module) AiidaException append_atom() (aiida.orm.data.structure.StructureData method) append_kind() (aiida.orm.data.structure.StructureData method) append_list_cmdline_arguments() (aiida.cmdline.commands.data.Listable method) append_site() (aiida.orm.data.structure.StructureData method) append_to_report() (aiida.orm.workflow.Workflow method) ArrayData (class in aiida.orm.data.array) arraynames() (aiida.orm.data.array.ArrayData method) ase (aiida.orm.data.cif.CifData attribute) ase_refine_cell() (in module aiida.orm.data.structure) at() (aiida.tools.dbimporters.baseclasses.DbSearchResults method) (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) attach_calculation() (aiida.orm.workflow.Workflow method) attach_workflow() (aiida.orm.workflow.Workflow method) AttributeDict (class in aiida.common.extendeddicts) AttributeManager (class in aiida.orm.node) attributes (aiida.djsite.db.models.DbNode attribute) attrs() (aiida.orm.node.Node method) AuthenticationError

B

BaseFactory() (in module aiida.common.pluginloader) BaseTcodtranslator (class in aiida.tools.dbexporters.tcod_plugins)

BasicpwParser (class in aiida.parsers.plugins.quantumespresso.basicpw)

C

calc_cell_volume() (in module aiida.orm.data.structure) CalcInfo (class in aiida.common.datastructures) Calculation (class in aiida.orm.calculation) CalculationFactory() (in module aiida.orm) CalculationResultManager (class in aiida.orm.calculation.job) can_run_on() (aiida.orm.code.Code method) cell (aiida.orm.data.array.kpoints.KpointsData attribute) (aiida.orm.data.structure.StructureData attribute) cell_angles (aiida.orm.data.structure.StructureData attribute) cell_lengths (aiida.orm.data.structure.StructureData attribute) cell_volume() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) chdir() (aiida.transport.__init__.Transport method) chmod() (aiida.transport.__init__.Transport method) chown() (aiida.transport.__init__.Transport method) cif (aiida.tools.dbimporters.baseclasses.CifEntry attribute) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry attribute) cif_encode_contents() (in module aiida.tools.dbexporters.tcod) cif_from_ase() (in module aiida.orm.data.cif) CifData (class in aiida.orm.data.cif) CifEntry (class in aiida.tools.dbimporters.baseclasses) CifFileErrorExp classproperty (class in aiida.common.utils) clear_internal_cache() (aiida.orm.data.array.ArrayData method) clear_kinds() (aiida.orm.data.structure.StructureData method) clear_report() (aiida.orm.workflow.Workflow method) clear_sites() (aiida.orm.data.structure.StructureData method) close() (aiida.transport.__init__.Transport method) CodDbImporter (class in aiida.tools.dbimporters.plugins.cod) Code (class in aiida.orm.code) CodeInfo (class in aiida.common.datastructures) CodEntry (class in aiida.tools.dbimporters.plugins.cod) CodSearchResults (class in aiida.tools.dbimporters.plugins.cod) compare_with() (aiida.orm.data.structure.Kind method)

complete() (aiida.cmdline.baseclass.VerdiCommand method) (aiida.cmdline.verdilib.Install method) Completion (class in aiida.cmdline.verdilib) CompletionCommand (class in aiida.cmdline.verdilib) Computer (class in aiida.orm.computer) ConfigurationError configure_user() (aiida.cmdline.commands.daemon.Daemon method) ContentNotExistent contents (aiida.tools.dbimporters.baseclasses.DbEntry attribute) conv_to_fortran() (in module aiida.common.utils) convert() (aiida.orm.data.Data method) convert_list_to_matrix() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) convert_qe2aiida_structure() (in module aiida.parsers.plugins.quantumespresso) convert_qe_time_to_sec() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) copy() (aiida.common.extendeddicts.AttributeDict method) (aiida.orm.computer.Computer method) (aiida.orm.node.Node method) (aiida.transport.__init__.Transport method) copy_from_remote_to_remote() (aiida.transport.__init__.Transport method) (in module aiida.transport.__init__) copyfile() (aiida.transport.__init__.Transport method) copytree() (aiida.transport.__init__.Transport method) correct_cif() (in module aiida.tools.dbimporters.plugins.icsd) CpParser (class in aiida.parsers.plugins.quantumespresso.cp) CpTcodtranslator (class in aiida.tools.dbexporters.tcod_plugins.cp) create() (aiida.common.folders.Folder method) create_attrs_dict() (aiida.orm.querytool.QueryTool method) create_display_name() (in module aiida.common.utils) create_extras_dict() (aiida.orm.querytool.QueryTool method) create_file_from_filelike() (aiida.common.folders.Folder method) create_input_nodes() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) create_job_resource() (aiida.scheduler.__init__.Scheduler class method) create_symlink() (aiida.common.folders.Folder method) create_value() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass class method) ctime (aiida.orm.node.Node attribute) current_folder (aiida.orm.workflow.Workflow attribute)

D

Daemon (class in aiida.cmdline.commands.daemon) daemon_logshow() (aiida.cmdline.commands.daemon.Daemon method) daemon_restart() (aiida.cmdline.commands.daemon.Daemon method) daemon_start() (aiida.cmdline.commands.daemon.Daemon method) daemon_status() (aiida.cmdline.commands.daemon.Daemon method) daemon_stop() (aiida.cmdline.commands.daemon.Daemon method) Data (class in aiida.cmdline.commands.data) (class in aiida.orm.data) DataFactory() (in module aiida.orm) DbAttribute (class in aiida.djsite.db.models) DbAttributeBaseClass (class in aiida.djsite.db.models) DbAuthInfo (class in aiida.djsite.db.models) DbCalcState (class in aiida.djsite.db.models) DbComment (class in aiida.djsite.db.models) DbComputer (class in aiida.djsite.db.models) DbContentError DbEntry (class in aiida.tools.dbimporters.baseclasses) DbExtra (class in aiida.djsite.db.models) DbGroup (class in aiida.djsite.db.models) DbImporter (class in aiida.tools.dbimporters.baseclasses) DbImporterFactory() (in module aiida.tools.dbimporters) DbLink (class in aiida.djsite.db.models) DbLock (class in aiida.djsite.db.models) DbLog (class in aiida.djsite.db.models) DbMultipleValueAttributeBaseClass (class in aiida.djsite.db.models) dbnode (aiida.orm.node.Node attribute) DbNode (class in aiida.djsite.db.models) DbPath (class in aiida.djsite.db.models) DbSearchResults (class in aiida.tools.dbimporters.baseclasses)

DbSearchResults.DbSearchResultsIterator (class in aiida.tools.dbimporters.baseclasses) DbSetting (class in aiida.djsite.db.models) DbUser (class in aiida.djsite.db.models) DbWorkflow (class in aiida.djsite.db.models) DbWorkflowData (class in aiida.djsite.db.models) dbworkflowinstance (aiida.orm.workflow.Workflow attribute) DbWorkflowStep (class in aiida.djsite.db.models) decode_textfield() (in module aiida.tools.dbexporters.tcod) decode_textfield_base64() (in module aiida.tools.dbexporters.tcod) decode_textfield_gzip_base64() (in module aiida.tools.dbexporters.tcod) decode_textfield_ncr() (in module aiida.tools.dbexporters.tcod) decode_textfield_quoted_printable() (in module aiida.tools.dbexporters.tcod) DefaultFieldsAttributeDict (class in aiida.common.extendeddicts) defaultkeys() (aiida.common.extendeddicts.DefaultFieldsAttributeDict method) del_extra() (aiida.orm.node.Node method) del_file() (aiida.orm.data.singlefile.SinglefileData method) del_value() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass class method) del_value_for_node() (aiida.djsite.db.models.DbAttributeBaseClass class method) delete_array() (aiida.orm.data.array.ArrayData method) delete_code() (in module aiida.orm.code) delete_computer() (in module aiida.orm.computer) deposit() (aiida.cmdline.commands.data.Depositable method) (in module aiida.tools.dbexporters.tcod) Depositable (class in aiida.cmdline.commands.data) deposition_cmdline_parameters() (in module aiida.tools.dbexporters.tcod) description (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) deserialize_attributes() (in module aiida.djsite.db.models) dict (aiida.orm.data.parameter.ParameterData attribute)

E

encode_textfield_base64() (in module aiida.tools.dbexporters.tcod) encode_textfield_gzip_base64() (in module aiida.tools.dbexporters.tcod) encode_textfield_ncr() (in module aiida.tools.dbexporters.tcod) encode_textfield_quoted_printable() (in module aiida.tools.dbexporters.tcod) erase() (aiida.common.folders.Folder method) escape_for_bash() (in module aiida.common.utils) exec_command_wait() (aiida.transport.__init__.Transport method) exec_from_cmdline() (in module aiida.cmdline.verdilib) existing_plugins() (in module aiida.common.pluginloader) exists() (aiida.common.folders.Folder method) exit() (aiida.orm.workflow.Workflow method)

expand() (aiida.djsite.db.models.DbPath method) export() (aiida.cmdline.commands.data.Exportable method) (aiida.orm.data.Data method) export_cif() (in module aiida.tools.dbexporters.tcod) export_cifnode() (in module aiida.tools.dbexporters.tcod) export_shard_uuid() (in module aiida.common.utils) export_values() (in module aiida.tools.dbexporters.tcod) Exportable (class in aiida.cmdline.commands.data) extend_with_cmdline_parameters() (in module aiida.tools.dbexporters.tcod) extrakeys() (aiida.common.extendeddicts.DefaultFieldsAttributeDict method) extras (aiida.djsite.db.models.DbNode attribute) extras() (aiida.orm.node.Node method)

F

FailedError FeatureDisabled FeatureNotAvailable fetch_all() (aiida.tools.dbimporters.baseclasses.DbSearchResults method) FileAttribute (class in aiida.transport.__init__) filename (aiida.orm.data.singlefile.SinglefileData attribute) FixedFieldsAttributeDict (class in aiida.common.extendeddicts)

folder (aiida.orm.node.Node attribute) Folder (class in aiida.common.folders) folder_limit (aiida.common.folders.Folder attribute) FolderData (class in aiida.orm.data.folder) from_md5() (aiida.orm.data.cif.CifData class method) (aiida.orm.data.upf.UpfData class method) from_type_to_pluginclassname() (in module aiida.orm.node) full_text_info (aiida.orm.code.Code attribute) (aiida.orm.computer.Computer attribute)

G

generate_md5() (aiida.orm.data.cif.CifData method) get() (aiida.orm.code.Code class method) (aiida.orm.computer.Computer class method) (aiida.transport.__init__.Transport method) get_abs_path() (aiida.common.folders.Folder method) (aiida.orm.node.Node method) (aiida.orm.workflow.Workflow method) get_aiida_class() (aiida.djsite.db.models.DbNode method) (aiida.djsite.db.models.DbWorkflow method) get_aiida_structure() (aiida.tools.dbimporters.baseclasses.CifEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_all_calcs() (aiida.orm.workflow.Workflow method) get_all_values_for_node() (aiida.djsite.db.models.DbAttributeBaseClass class method) get_append_text() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.code.Code method) get_array() (aiida.orm.data.array.ArrayData method) get_ase() (aiida.orm.data.cif.CifData method) (aiida.orm.data.structure.Site method) (aiida.orm.data.structure.StructureData method) get_ase_structure() (aiida.tools.dbimporters.baseclasses.CifEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_atom_site_residual_force_Cartesian_x() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_atom_site_residual_force_Cartesian_y() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_atom_site_residual_force_Cartesian_z() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_atom_type_basisset() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) get_atom_type_symbol() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) get_atom_type_valence_configuration() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) get_attr() (aiida.orm.node.Node method) get_attribute() (aiida.orm.workflow.Workflow method) (aiida.transport.__init__.Transport method) get_attributes() (aiida.orm.querytool.QueryTool method) (aiida.orm.workflow.Workflow method) get_attrs() (aiida.orm.node.Node method) get_authinfo() (in module aiida.execmanager) get_BZ_integration_grid_shift_X() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_BZ_integration_grid_shift_Y() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_BZ_integration_grid_shift_Z() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_BZ_integration_grid_X() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_BZ_integration_grid_Y() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_BZ_integration_grid_Z() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_cell_volume() (aiida.orm.data.structure.StructureData method) get_cells() (aiida.orm.data.array.trajectory.TrajectoryData method) get_cif_node() (aiida.tools.dbimporters.baseclasses.CifEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_class_string() (in module aiida.common.utils) get_class_typestring() (in module aiida.common.pluginloader) get_code() (aiida.orm.calculation.Calculation method) get_column_names() (aiida.cmdline.commands.data.Listable method) get_command_name() (aiida.cmdline.baseclass.VerdiCommand class method) get_command_suggestion() (in module aiida.cmdline.verdilib) get_comments() (aiida.orm.node.Node method) get_computation_wallclock_time() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.cp.CpTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_computer() (aiida.orm.node.Node method) get_content_list() (aiida.common.folders.Folder method) get_corrected_cif() (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_custom_scheduler_commands() (aiida.orm.calculation.job.JobCalculation method) get_daemon_pid() (aiida.cmdline.commands.daemon.Daemon method) get_dbauthinfo() (aiida.orm.computer.Computer method) get_dbcomputer() (aiida.djsite.db.models.DbComputer class method) get_default_fields() (aiida.common.extendeddicts.DefaultFieldsAttributeDict class method) get_default_mpiprocs_per_machine() (aiida.orm.computer.Computer method) get_deposit_plugins() (aiida.cmdline.commands.data.Depositable method) get_detailed_jobinfo() (aiida.scheduler.__init__.Scheduler method) get_dict() (aiida.orm.data.parameter.ParameterData method) get_environment_variables() (aiida.orm.calculation.job.JobCalculation method) get_ewald_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_exchange_correlation_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_execname() (aiida.orm.code.Code method) get_export_plugins() (aiida.cmdline.commands.data.Exportable method) get_extra() (aiida.orm.node.Node method) get_extras() (aiida.orm.node.Node method) get_extremas_from_positions() (in module aiida.common.utils) get_fermi_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_file_abs_path() (aiida.orm.data.singlefile.SinglefileData method) get_file_content() (aiida.orm.data.folder.FolderData method) get_folder_list() (aiida.orm.node.Node method) (aiida.orm.workflow.Workflow method) get_formula() (aiida.orm.data.structure.StructureData method) (in module aiida.orm.data.structure) get_formula_from_symbol_list() (in module aiida.orm.data.structure) get_formula_group() (in module aiida.orm.data.structure) get_formulae() (aiida.orm.data.cif.CifData method) get_from_string() (aiida.orm.code.Code class method) get_full_command_name() (aiida.cmdline.baseclass.VerdiCommand method) (aiida.cmdline.baseclass.VerdiCommandWithSubcommands method) get_function_name() (aiida.orm.calculation.inline.InlineCalculation method) get_hartree_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_import_plugins() (aiida.cmdline.commands.data.Importable method) get_import_sys_environment() (aiida.orm.calculation.job.JobCalculation method) get_input_plugin_name() (aiida.orm.code.Code method) get_inputs() (aiida.orm.node.Node method) get_inputs_dict() (aiida.orm.node.Node method) get_integration_Methfessel_Paxton_order() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_integration_smearing_method() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_integration_smearing_method_other() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_job_id() (aiida.orm.calculation.job.JobCalculation method) get_kind() (aiida.orm.data.structure.StructureData method) get_kind_names() (aiida.orm.data.structure.StructureData method) get_kinetic_energy_cutoff_charge_density() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_kinetic_energy_cutoff_EEX() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_kinetic_energy_cutoff_wavefunctions() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_kpoints() (aiida.orm.data.array.kpoints.KpointsData method) get_kpoints_mesh() (aiida.orm.data.array.kpoints.KpointsData method) get_kpointsdata() (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) get_linkname() (aiida.orm.calculation.Calculation method) get_linkname_out_kpoints() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_linkname_outarray() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_linkname_outstructure() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_linkname_outtrajectory() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_linkname_trajectory() (aiida.parsers.plugins.quantumespresso.cp.CpParser method) get_listparams() (in module aiida.cmdline.verdilib) get_max_memory_kb() (aiida.orm.calculation.job.JobCalculation method) get_max_wallclock_seconds() (aiida.orm.calculation.job.JobCalculation method)

get_mode() (aiida.transport.__init__.Transport method) get_mpirun_command() (aiida.orm.computer.Computer method) get_mpirun_extra_params() (aiida.orm.calculation.job.JobCalculation method) get_new_uuid() (in module aiida.common.utils) get_number_of_electrons() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.cp.CpTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_object_from_string() (in module aiida.common.utils) get_one_electron_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_or_create() (aiida.orm.data.cif.CifData class method) (aiida.orm.data.upf.UpfData class method) get_outputs() (aiida.orm.node.Node method) get_outputs_dict() (aiida.orm.node.Node method) get_parameter() (aiida.orm.workflow.Workflow method) get_parameters() (aiida.orm.workflow.Workflow method) get_parsed_cif() (aiida.tools.dbimporters.baseclasses.CifEntry method) get_parser_name() (aiida.orm.calculation.job.JobCalculation method) get_parser_settings_key() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_parserclass() (aiida.orm.calculation.job.JobCalculation method) get_positions() (aiida.orm.data.array.trajectory.TrajectoryData method) get_prepend_text() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.code.Code method) get_priority() (aiida.orm.calculation.job.JobCalculation method) get_pseudos_from_structure() (in module aiida.orm.data.upf) get_pymatgen() (aiida.orm.data.structure.StructureData method) get_pymatgen_molecule() (aiida.orm.data.structure.StructureData method) get_pymatgen_structure() (aiida.orm.data.structure.StructureData method) get_pymatgen_version() (in module aiida.orm.data.structure) get_query_dict() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass class method) get_queue_name() (aiida.orm.calculation.job.JobCalculation method) get_raw() (aiida.orm.data.structure.Kind method) (aiida.orm.data.structure.Site method) get_raw_cif() (aiida.tools.dbimporters.baseclasses.CifEntry method) get_report() (aiida.orm.workflow.Workflow method) get_repository_folder() (in module aiida.common.utils) get_resources() (aiida.orm.calculation.job.JobCalculation method) get_result() (aiida.orm.workflow.Workflow method) get_results() (aiida.orm.workflow.Workflow method) get_retrieved_node() (aiida.orm.calculation.job.JobCalculation method) get_scheduler_error() (aiida.orm.calculation.job.JobCalculation method) get_scheduler_output() (aiida.orm.calculation.job.JobCalculation method) get_scheduler_state() (aiida.orm.calculation.job.JobCalculation method) get_shape() (aiida.orm.data.array.ArrayData method) get_short_doc() (aiida.scheduler.__init__.Scheduler class method) (aiida.transport.__init__.Transport class method) get_show_plugins() (aiida.cmdline.commands.data.Visualizable method) get_simple_name() (aiida.djsite.db.models.DbNode method) get_site_kindnames() (aiida.orm.data.structure.StructureData method) get_software_executable_path() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) get_software_package() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.cp.CpTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_software_package_compilation_timestamp() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) get_software_package_version() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.nwcpymatgen.NwcpymatgenTcodtranslator class method) get_spacegroup_numbers() (aiida.orm.data.cif.CifData method) get_state() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.workflow.Workflow method) get_step() (aiida.orm.workflow.Workflow method) get_step_calculations() (aiida.orm.workflow.Workflow method) get_step_data() (aiida.orm.data.array.trajectory.TrajectoryData method) get_step_index() (aiida.orm.data.array.trajectory.TrajectoryData method) get_step_workflows() (aiida.orm.workflow.Workflow method) get_steps() (aiida.orm.data.array.trajectory.TrajectoryData method) (aiida.orm.workflow.Workflow method) get_structuredata() (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) get_subclass_from_dbnode() (aiida.orm.workflow.Workflow class method) get_subclass_from_pk() (aiida.orm.node.Node class method) (aiida.orm.workflow.Workflow class method) get_subclass_from_uuid() (aiida.orm.node.Node class method) (aiida.orm.workflow.Workflow class method) get_subfolder() (aiida.common.folders.Folder method) get_submit_script() (aiida.scheduler.__init__.Scheduler method) get_suggestion() (in module aiida.common.utils) get_supported_keywords() (aiida.tools.dbimporters.baseclasses.DbImporter method) (aiida.tools.dbimporters.plugins.cod.CodDbImporter method) (aiida.tools.dbimporters.plugins.icsd.IcsdDbImporter method) (aiida.tools.dbimporters.plugins.mpod.MpodDbImporter method) (aiida.tools.dbimporters.plugins.nninc.NnincDbImporter method) (aiida.tools.dbimporters.plugins.oqmd.OqmdDbImporter method) get_symbols() (aiida.orm.data.array.trajectory.TrajectoryData method) get_symbols_set() (aiida.orm.data.structure.StructureData method) get_symbols_string() (aiida.orm.data.structure.Kind method) (in module aiida.orm.data.structure) get_temp_folder() (aiida.orm.workflow.Workflow method) get_times() (aiida.orm.data.array.trajectory.TrajectoryData method) get_topdir() (aiida.common.folders.RepositoryFolder method) get_tot_num_mpiprocs() (aiida.scheduler.datastructures.JobResource method) (aiida.scheduler.datastructures.NodeNumberJobResource method) (aiida.scheduler.datastructures.ParEnvJobResource method) get_total_energy() (aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator class method) (aiida.tools.dbexporters.tcod_plugins.pw.PwTcodtranslator class method) get_transport() (aiida.djsite.db.models.DbAuthInfo method) get_unique_filename() (in module aiida.common.utils) get_upf_family_names() (aiida.orm.data.upf.UpfData method) get_upf_group() (aiida.orm.data.upf.UpfData class method) get_upf_groups() (aiida.orm.data.upf.UpfData class method) get_upf_node() (aiida.tools.dbimporters.baseclasses.UpfEntry method) get_user() (aiida.orm.node.Node method) get_valid_auth_params() (aiida.transport.__init__.Transport class method) get_valid_fields() (aiida.common.extendeddicts.FixedFieldsAttributeDict class method) get_valid_keys() (aiida.scheduler.datastructures.JobResource class method) (aiida.scheduler.datastructures.NodeNumberJobResource class method) get_valid_pbc() (in module aiida.orm.data.structure) get_valid_transports() (aiida.transport.__init__.Transport class method) get_value_for_node() (aiida.djsite.db.models.DbAttributeBaseClass class method) get_velocities() (aiida.orm.data.array.trajectory.TrajectoryData method) get_withmpi() (aiida.orm.calculation.job.JobCalculation method) get_workflow_info() (in module aiida.orm.workflow) getcwd() (aiida.transport.__init__.Transport method) getfile() (aiida.transport.__init__.Transport method) getJobs() (aiida.scheduler.__init__.Scheduler method) gettree() (aiida.transport.__init__.Transport method) getvalue() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass method) glob() (aiida.transport.__init__.Transport method) gotocomputer_command() (aiida.transport.__init__.Transport method) group_symbols() (in module aiida.orm.data.structure) grouper() (in module aiida.common.utils) gunzip_string() (in module aiida.common.utils) gzip_string() (in module aiida.common.utils)

H

has_ase() (in module aiida.orm.data.structure) has_attached_hydrogens() (aiida.orm.data.cif.CifData method) has_children (aiida.orm.node.Node attribute) has_failed() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.workflow.Workflow method) has_finished_ok() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.workflow.Workflow method) has_key() (aiida.djsite.db.models.DbAttributeBaseClass class method) has_parents (aiida.orm.node.Node attribute)

has_partial_occupancies() (aiida.orm.data.cif.CifData method) has_pycifrw() (in module aiida.orm.data.cif) has_pymatgen() (in module aiida.orm.data.structure) has_pyspglib() (in module aiida.orm.data.structure) has_step() (aiida.orm.workflow.Workflow method) has_vacancies() (aiida.orm.data.structure.Kind method) (aiida.orm.data.structure.StructureData method) (in module aiida.orm.data.structure) Help (class in aiida.cmdline.verdilib)

I

IcsdDbImporter (class in aiida.tools.dbimporters.plugins.icsd) IcsdEntry (class in aiida.tools.dbimporters.plugins.icsd) IcsdSearchResults (class in aiida.tools.dbimporters.plugins.icsd) iglob() (aiida.transport.__init__.Transport method) Importable (class in aiida.cmdline.commands.data) importfile() (aiida.orm.data.Data method) importstring() (aiida.orm.data.Data method) info() (aiida.orm.workflow.Workflow method) InlineCalculation (class in aiida.orm.calculation.inline) inp (aiida.orm.node.Node attribute) InputValidationError insert_path() (aiida.common.folders.Folder method) Install (class in aiida.cmdline.verdilib) InternalError InvalidOperation is_alloy() (aiida.orm.data.structure.Kind method) (aiida.orm.data.structure.StructureData method)

is_ase_atoms() (in module aiida.orm.data.structure) is_daemon_user() (in module aiida.cmdline.commands.daemon) is_empty() (aiida.orm.data.remote.RemoteData method) is_local() (aiida.orm.code.Code method) is_new() (aiida.orm.workflow.Workflow method) is_running() (aiida.orm.workflow.Workflow method) is_subworkflow() (aiida.djsite.db.models.DbWorkflow method) (aiida.orm.workflow.Workflow method) is_user_configured() (aiida.orm.computer.Computer method) is_user_enabled() (aiida.orm.computer.Computer method) is_valid_symbol() (in module aiida.orm.data.structure) isdir() (aiida.common.folders.Folder method) (aiida.transport.__init__.Transport method) isfile() (aiida.common.folders.Folder method) (aiida.transport.__init__.Transport method) iterarrays() (aiida.orm.data.array.ArrayData method) iterattrs() (aiida.orm.node.Node method) iterextras() (aiida.orm.node.Node method)

J

JobCalculation (class in aiida.orm.calculation.job) JobInfo (class in aiida.scheduler.datastructures)

JobResource (class in aiida.scheduler.datastructures) JobTemplate (class in aiida.scheduler.datastructures)

K

keys() (aiida.orm.data.parameter.ParameterData method) kill() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.workflow.Workflow method) (aiida.scheduler.__init__.Scheduler method) kill_all() (in module aiida.orm.workflow) kill_daemon() (aiida.cmdline.commands.daemon.Daemon method) kill_from_pk() (in module aiida.orm.workflow) kill_from_uuid() (in module aiida.orm.workflow)

kill_step_calculations() (aiida.orm.workflow.Workflow method) Kind (class in aiida.orm.data.structure) kind_name (aiida.orm.data.structure.Site attribute) kinds (aiida.orm.data.structure.StructureData attribute) KpointsData (class in aiida.orm.data.array.kpoints)

L

label (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) labels (aiida.orm.data.array.kpoints.KpointsData attribute) LicensingException limit_pks() (aiida.orm.querytool.QueryTool method) list() (aiida.cmdline.commands.data.Listable method) list_all_node_elements() (aiida.djsite.db.models.DbAttributeBaseClass class method) list_for_plugin() (aiida.orm.code.Code class method) list_names() (aiida.orm.computer.Computer class method) Listable (class in aiida.cmdline.commands.data)

listdir() (aiida.transport.__init__.Transport method) ListParams (class in aiida.cmdline.verdilib) load_node() (in module aiida.orm) load_plugin() (in module aiida.common.pluginloader) load_workflow() (in module aiida.orm) LockPresent logger (aiida.orm.calculation.Calculation attribute) (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) (aiida.scheduler.__init__.Scheduler attribute) (aiida.transport.__init__.Transport attribute) logging (aiida.orm.computer.Computer attribute) long_field_length() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass method)

M

MachineInfo (class in aiida.scheduler.datastructures) make_inline() (in module aiida.orm.calculation.inline) makedirs() (aiida.transport.__init__.Transport method) mass (aiida.orm.data.structure.Kind attribute) md5_file() (in module aiida.common.utils) MissingPluginError mkdir() (aiida.transport.__init__.Transport method) mode_dir (aiida.common.folders.Folder attribute)

mode_file (aiida.common.folders.Folder attribute) ModificationNotAllowed MpodDbImporter (class in aiida.tools.dbimporters.plugins.mpod) MpodEntry (class in aiida.tools.dbimporters.plugins.mpod) MpodSearchResults (class in aiida.tools.dbimporters.plugins.mpod) mtime (aiida.orm.node.Node attribute) MultipleObjectsError

N

name (aiida.orm.data.structure.Kind attribute) new_calc() (aiida.orm.code.Code method) next() (aiida.orm.workflow.Workflow method) (aiida.tools.dbimporters.baseclasses.DbSearchResults method) (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) NnincDbImporter (class in aiida.tools.dbimporters.plugins.nninc) NnincEntry (class in aiida.tools.dbimporters.plugins.nninc) NnincSearchResults (class in aiida.tools.dbimporters.plugins.nninc) Node (class in aiida.orm.node) NodeInputManager (class in aiida.orm.node)

NodeNumberJobResource (class in aiida.scheduler.datastructures) NodeOutputManager (class in aiida.orm.node) NoResultsWebExp normalize() (aiida.transport.__init__.Transport method) NotExistent numsites (aiida.orm.data.array.trajectory.TrajectoryData attribute) numsteps (aiida.orm.data.array.trajectory.TrajectoryData attribute) NwcpymatgenTcodtranslator (class in aiida.tools.dbexporters.tcod_plugins.nwcpymatgen)

O

open() (aiida.common.folders.Folder method) (aiida.transport.__init__.Transport method) optional_inline() (in module aiida.orm.calculation.inline) OqmdDbImporter (class in aiida.tools.dbimporters.plugins.oqmd)

OqmdEntry (class in aiida.tools.dbimporters.plugins.oqmd) OqmdSearchResults (class in aiida.tools.dbimporters.plugins.oqmd) out (aiida.orm.node.Node attribute)

P

ParameterData (class in aiida.orm.data.parameter) ParEnvJobResource (class in aiida.scheduler.datastructures) parse_atomic_positions() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_atomic_species() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_cell_parameters() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_cp_text_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_cp) parse_cp_traj_stanzas() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_cp) parse_cp_xml_counter_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_cp) parse_cp_xml_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_cp) parse_formula() (in module aiida.orm.data.cif) parse_k_points() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_namelists() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_profile() (in module aiida.cmdline.verdilib) parse_pw_text_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) parse_pw_xml_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) parse_QE_errors() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) parse_raw_output() (in module aiida.parsers.plugins.quantumespresso.basic_raw_parser_pw) parse_upf() (in module aiida.orm.data.upf) parse_with_retrieved() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) (aiida.parsers.plugins.quantumespresso.cp.CpParser method) ParsingError

path_exists() (aiida.transport.__init__.Transport method) pbc (aiida.orm.data.array.kpoints.KpointsData attribute) (aiida.orm.data.structure.StructureData attribute) PcodDbImporter (class in aiida.tools.dbimporters.plugins.pcod) PcodEntry (class in aiida.tools.dbimporters.plugins.pcod) PcodSearchResults (class in aiida.tools.dbimporters.plugins.pcod) pk (aiida.orm.computer.Computer attribute) (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) PluginInternalError position (aiida.orm.data.structure.Site attribute) prepare_for_retrieval_and_parsing() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) ProfileConfigurationError ProfileParsingException put() (aiida.transport.__init__.Transport method) putfile() (aiida.transport.__init__.Transport method) puttree() (aiida.transport.__init__.Transport method) PwCalculation (class in aiida.orm.calculation.job.quantumespresso.pw) PwimmigrantCalculation (class in aiida.orm.calculation.job.quantumespresso.pwimmigrant) PwInputFile (class in aiida.tools.codespecific.quantumespresso.pwinputparser) PwTcodtranslator (class in aiida.tools.dbexporters.tcod_plugins.pw) pycifrw_from_cif() (in module aiida.orm.data.cif)

Q

query() (aiida.cmdline.commands.data.Listable method) (aiida.orm.node.Node class method) (aiida.orm.workflow.Workflow class method) (aiida.tools.dbimporters.baseclasses.DbImporter method) (aiida.tools.dbimporters.plugins.cod.CodDbImporter method) (aiida.tools.dbimporters.plugins.icsd.IcsdDbImporter method) (aiida.tools.dbimporters.plugins.mpod.MpodDbImporter method) (aiida.tools.dbimporters.plugins.nninc.NnincDbImporter method) (aiida.tools.dbimporters.plugins.oqmd.OqmdDbImporter method) (aiida.tools.dbimporters.plugins.pcod.PcodDbImporter method) (aiida.tools.dbimporters.plugins.tcod.TcodDbImporter method) query_db_version() (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) query_get() (aiida.tools.dbimporters.plugins.mpod.MpodDbImporter method) (aiida.tools.dbimporters.plugins.nninc.NnincDbImporter method) (aiida.tools.dbimporters.plugins.oqmd.OqmdDbImporter method) query_group() (aiida.cmdline.commands.data.Listable method)

query_page() (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) query_past_days() (aiida.cmdline.commands.data.Listable method) query_sql() (aiida.tools.dbimporters.plugins.cod.CodDbImporter method) (aiida.tools.dbimporters.plugins.pcod.PcodDbImporter method) QueryTool (class in aiida.orm.querytool)

R

RemoteData (class in aiida.orm.data.remote) RemoteOperationError remove() (aiida.transport.__init__.Transport method) remove_path() (aiida.common.folders.Folder method) (aiida.orm.node.Node method) (aiida.orm.workflow.Workflow method) rename() (aiida.transport.__init__.Transport method) replace_with_folder() (aiida.common.folders.Folder method) (aiida.orm.data.folder.FolderData method) repo_folder (aiida.orm.workflow.Workflow attribute) RepositoryFolder (class in aiida.common.folders) res (aiida.orm.calculation.job.JobCalculation attribute) reset_cell() (aiida.orm.data.structure.StructureData method)

reset_mass() (aiida.orm.data.structure.Kind method) reset_sites_positions() (aiida.orm.data.structure.StructureData method) retrieve_computed_for_authinfo() (in module aiida.execmanager) retrieve_jobs() (in module aiida.execmanager) rmdir() (aiida.transport.__init__.Transport method) rmtree() (aiida.transport.__init__.Transport method) Run (class in aiida.cmdline.verdilib) run() (aiida.cmdline.baseclass.VerdiCommand method) (aiida.cmdline.verdilib.CompletionCommand method) run_query() (aiida.orm.querytool.QueryTool method) Runserver (class in aiida.cmdline.verdilib)

S

SandboxFolder (class in aiida.common.folders) Scheduler (class in aiida.scheduler.__init__) SchedulerFactory() (in module aiida.scheduler.__init__) section (aiida.common.folders.RepositoryFolder attribute) set() (aiida.orm.node.Node method) set_append_text() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.code.Code method) set_array() (aiida.orm.data.array.ArrayData method) set_ase() (aiida.orm.data.structure.StructureData method) set_automatic_kind_name() (aiida.orm.data.structure.Kind method) set_cell() (aiida.orm.data.array.kpoints.KpointsData method) set_cell_from_structure() (aiida.orm.data.array.kpoints.KpointsData method) set_class() (aiida.orm.querytool.QueryTool method) set_computer() (aiida.orm.node.Node method) set_custom_scheduler_commands() (aiida.orm.calculation.job.JobCalculation method) set_default_mpiprocs_per_machine() (aiida.orm.computer.Computer method) set_dict() (aiida.orm.data.parameter.ParameterData method) set_environment_variables() (aiida.orm.calculation.job.JobCalculation method) set_extra() (aiida.orm.node.Node method) set_extras() (aiida.orm.node.Node method) set_file() (aiida.orm.data.cif.CifData method) (aiida.orm.data.singlefile.SinglefileData method) (aiida.orm.data.upf.UpfData method) set_files() (aiida.orm.code.Code method) set_group() (aiida.orm.querytool.QueryTool method) set_import_sys_environment() (aiida.orm.calculation.job.JobCalculation method) set_input_file_name() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_input_plugin_name() (aiida.orm.code.Code method) set_kpoints() (aiida.orm.data.array.kpoints.KpointsData method) set_kpoints_mesh() (aiida.orm.data.array.kpoints.KpointsData method) set_local_executable() (aiida.orm.code.Code method) set_max_memory_kb() (aiida.orm.calculation.job.JobCalculation method) set_max_wallclock_seconds() (aiida.orm.calculation.job.JobCalculation method) set_mpirun_command() (aiida.orm.computer.Computer method) set_mpirun_extra_params() (aiida.orm.calculation.job.JobCalculation method) set_output_file_name() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_output_subfolder() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_params() (aiida.orm.workflow.Workflow method) set_parser_name() (aiida.orm.calculation.job.JobCalculation method) set_prefix() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_prepend_text() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.code.Code method) set_priority() (aiida.orm.calculation.job.JobCalculation method) set_pymatgen() (aiida.orm.data.structure.StructureData method) set_pymatgen_molecule() (aiida.orm.data.structure.StructureData method) set_pymatgen_structure() (aiida.orm.data.structure.StructureData method) set_queue_name() (aiida.orm.calculation.job.JobCalculation method) set_remote_computer_exec() (aiida.orm.code.Code method)

set_remote_workdir() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_resources() (aiida.orm.calculation.job.JobCalculation method) set_source() (aiida.orm.data.Data method) set_state() (aiida.orm.workflow.Workflow method) set_structurelist() (aiida.orm.data.array.trajectory.TrajectoryData method) set_symbols_and_weights() (aiida.orm.data.structure.Kind method) set_trajectory() (aiida.orm.data.array.trajectory.TrajectoryData method) set_transport() (aiida.scheduler.__init__.Scheduler method) set_value() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass class method) set_value_for_node() (aiida.djsite.db.models.DbAttributeBaseClass class method) set_withmpi() (aiida.orm.calculation.job.JobCalculation method) setup_db() (aiida.tools.dbimporters.baseclasses.DbImporter method) (aiida.tools.dbimporters.plugins.cod.CodDbImporter method) (aiida.tools.dbimporters.plugins.icsd.IcsdDbImporter method) (aiida.tools.dbimporters.plugins.mpod.MpodDbImporter method) (aiida.tools.dbimporters.plugins.nninc.NnincDbImporter method) (aiida.tools.dbimporters.plugins.oqmd.OqmdDbImporter method) sha1_file() (in module aiida.common.utils) Shell (class in aiida.cmdline.verdilib) show() (aiida.cmdline.commands.data.Visualizable method) SinglefileData (class in aiida.orm.data.singlefile) Site (class in aiida.orm.data.structure) sites (aiida.orm.data.structure.StructureData attribute) sleep() (aiida.orm.workflow.Workflow method) sort_states() (in module aiida.common.datastructures) source (aiida.orm.data.Data attribute) step() (aiida.orm.workflow.Workflow class method) step_to_structure() (aiida.orm.data.array.trajectory.TrajectoryData method) store() (aiida.orm.calculation.job.JobCalculation method) (aiida.orm.computer.Computer method) (aiida.orm.data.cif.CifData method) (aiida.orm.data.upf.UpfData method) (aiida.orm.node.Node method) (aiida.orm.workflow.Workflow method) store_all() (aiida.orm.node.Node method) str2val() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) str_timedelta() (in module aiida.common.utils) StructureData (class in aiida.orm.data.structure) subfolder (aiida.common.folders.RepositoryFolder attribute) submit() (aiida.orm.calculation.job.JobCalculation method) submit_calc() (in module aiida.execmanager) submit_from_script() (aiida.scheduler.__init__.Scheduler method) submit_jobs() (in module aiida.execmanager) submit_jobs_with_authinfo() (in module aiida.execmanager) submit_test() (aiida.orm.calculation.job.JobCalculation method) subspecifier_pk (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass attribute) subspecifiers_dict (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass attribute) symbol (aiida.orm.data.structure.Kind attribute) symbols (aiida.orm.data.structure.Kind attribute) symlink() (aiida.transport.__init__.Transport method) symop_fract_from_ortho() (in module aiida.orm.data.structure) symop_ortho_from_fract() (in module aiida.orm.data.structure) symop_string_from_symop_matrix_tr() (in module aiida.orm.data.cif)

T

TcodDbImporter (class in aiida.tools.dbimporters.plugins.tcod) TcodEntry (class in aiida.tools.dbimporters.plugins.tcod) TcodSearchResults (class in aiida.tools.dbimporters.plugins.tcod) TemplatereplacerCalculation (class in aiida.orm.calculation.job.simpleplugins.templatereplacer) TrajectoryData (class in aiida.orm.data.array.trajectory)

translate_calculation_specific_values() (in module aiida.tools.dbexporters.tcod) transport (aiida.scheduler.__init__.Scheduler attribute) Transport (class in aiida.transport.__init__) TransportFactory() (in module aiida.transport.__init__) TransportInternalError

U

UniquenessError update_dict() (aiida.orm.data.parameter.ParameterData method) update_environment() (in module aiida.cmdline.verdilib) update_jobs() (in module aiida.execmanager) update_running_calcs_status() (in module aiida.execmanager)

UpfData (class in aiida.orm.data.upf) UpfEntry (class in aiida.tools.dbimporters.baseclasses) upload_upf_family() (in module aiida.orm.data.upf) uuid (aiida.common.folders.RepositoryFolder attribute) (aiida.orm.computer.Computer attribute) (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute)

V

validate() (aiida.common.extendeddicts.DefaultFieldsAttributeDict method) (aiida.orm.computer.Computer method) validate_key() (aiida.djsite.db.models.DbMultipleValueAttributeBaseClass class method) validate_list_of_string_tuples() (in module aiida.common.utils) validate_symbols_tuple() (in module aiida.orm.data.structure) validate_weights_tuple() (in module aiida.orm.data.structure)

ValidationError values (aiida.orm.data.cif.CifData attribute) VerdiCommand (class in aiida.cmdline.baseclass) VerdiCommandWithSubcommands (class in aiida.cmdline.baseclass) Visualizable (class in aiida.cmdline.commands.data)

W

weights (aiida.orm.data.structure.Kind attribute) whoami() (aiida.transport.__init__.Transport method) Workflow (class in aiida.orm.workflow) WorkflowFactory() (in module aiida.orm)

WorkflowInputValidationError WorkflowKillError WorkflowUnkillable

X

xyz_parser_iterator() (in module aiida.common.utils)