Index

_

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

__init__() (aiida.cmdline.commands.daemon.Daemon method) (aiida.orm.calculation.job.CalculationResultManager method) (aiida.orm.data.structure.Kind method) (aiida.orm.data.structure.Site 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.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.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.scheduler.__init__ (module) aiida.scheduler.datastructures (module) aiida.tools.codespecific.quantumespresso.pwinputparser (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.tcod (module) aiida.transport.__init__ (module) AiidaException append_atom() (aiida.orm.data.structure.StructureData method) append_kind() (aiida.orm.data.structure.StructureData 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) at() (aiida.tools.dbimporters.baseclasses.DbSearchResults method) (aiida.tools.dbimporters.plugins.cod.CodSearchResults method) (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) (aiida.tools.dbimporters.plugins.mpod.MpodSearchResults method) attach_calculation() (aiida.orm.workflow.Workflow method) attach_workflow() (aiida.orm.workflow.Workflow method) AttributeDict (class in aiida.common.extendeddicts) attributes (aiida.djsite.db.models.DbNode attribute) attrs() (aiida.orm.node.Node method) AuthenticationError

B

BaseFactory() (in module aiida.common.pluginloader)

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.structure.StructureData attribute) cell_angles (aiida.orm.data.structure.StructureData attribute) cell_lengths (aiida.orm.data.structure.StructureData attribute) chdir() (aiida.transport.__init__.Transport method) chmod() (aiida.transport.__init__.Transport method) chown() (aiida.transport.__init__.Transport method) cif (aiida.tools.dbimporters.baseclasses.DbEntry attribute) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry attribute) cif_from_ase() (in module aiida.orm.data.cif) CifData (class in aiida.orm.data.cif) 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) 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 (aiida.orm.node.Node attribute) Computer (class in aiida.orm.computer) ConfigurationError configure_user() (aiida.cmdline.commands.daemon.Daemon method) ContentNotExistent conv_to_fortran() (in module aiida.common.utils) copy() (aiida.common.extendeddicts.AttributeDict method) (aiida.orm.computer.Computer method) (aiida.orm.node.Node method) (aiida.transport.__init__.Transport method) copyfile() (aiida.transport.__init__.Transport method) copytree() (aiida.transport.__init__.Transport method) correct_cif() (in module aiida.tools.dbimporters.plugins.icsd) 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) 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_base64() (in module aiida.orm.data.cif) decode_textfield_gzip_base64() (in module aiida.orm.data.cif) decode_textfield_ncr() (in module aiida.orm.data.cif) decode_textfield_quoted_printable() (in module aiida.orm.data.cif) 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) description (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) deserialize_attributes() (in module aiida.djsite.db.models)

E

encode_textfield_base64() (in module aiida.orm.data.cif) encode_textfield_gzip_base64() (in module aiida.orm.data.cif) encode_textfield_ncr() (in module aiida.orm.data.cif) encode_textfield_quoted_printable() (in module aiida.orm.data.cif) 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_shard_uuid() (in module aiida.common.utils) 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.DbEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry 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.DbEntry method) (aiida.tools.dbimporters.plugins.cod.CodEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry 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_authinfo() (in module aiida.execmanager) 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.DbEntry 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_command_name() (aiida.cmdline.baseclass.VerdiCommand class method) get_command_suggestion() (in module aiida.cmdline.verdilib) get_comments() (aiida.orm.node.Node 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_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_execname() (aiida.orm.code.Code method) get_extra() (aiida.orm.node.Node method) get_extras() (aiida.orm.node.Node 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_compact1() (in module aiida.orm.data.structure) get_formula_from_symbol_list() (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_import_sys_environment() (aiida.orm.calculation.job.JobCalculation method) get_input_plugin_name() (aiida.orm.code.Code method) get_inputdata_dict() (aiida.orm.node.Node method) get_inputs() (aiida.orm.node.Node method) get_inputs_dict() (aiida.orm.node.Node 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_kpointsdata() (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) get_linkname() (aiida.orm.calculation.Calculation 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_object_from_string() (in module aiida.common.utils) 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.DbEntry method) get_parser_name() (aiida.orm.calculation.job.JobCalculation 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_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.DbEntry 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_simple_name() (aiida.djsite.db.models.DbNode method) get_site_kindnames() (aiida.orm.data.structure.StructureData 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) 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_transport() (aiida.djsite.db.models.DbAuthInfo method) get_unique_filename() (in module aiida.common.utils) get_upf_group() (aiida.orm.data.upf.UpfData class method) get_upf_groups() (aiida.orm.data.upf.UpfData class 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_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_pycifrw() (in module aiida.orm.data.cif) 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) 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)

L

label (aiida.orm.node.Node attribute) (aiida.orm.workflow.Workflow attribute) limit_pks() (aiida.orm.querytool.QueryTool 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) 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) 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)

O

open() (aiida.transport.__init__.Transport method) optional_inline() (in module aiida.orm.calculation.inline)

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_k_points() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_namelists() (in module aiida.tools.codespecific.quantumespresso.pwinputparser) parse_upf() (in module aiida.orm.data.upf) ParsingError path_exists() (aiida.transport.__init__.Transport method) pbc (aiida.orm.data.structure.StructureData attribute)

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) 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) pycifrw_from_cif() (in module aiida.orm.data.cif)

Q

query() (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.tcod.TcodDbImporter method) query_get() (aiida.tools.dbimporters.plugins.mpod.MpodDbImporter method) query_page() (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method)

query_sql() (aiida.tools.dbimporters.plugins.cod.CodDbImporter 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_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_environment_variables() (aiida.orm.calculation.job.JobCalculation method) set_extra() (aiida.orm.node.Node method) set_extra_exclusive() (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_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_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.cif.CifData method) set_state() (aiida.orm.workflow.Workflow 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) sha1_file() (in module aiida.common.utils) Shell (class in aiida.cmdline.verdilib) 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.cif.CifData 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)

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)

transport (aiida.scheduler.__init__.Scheduler attribute) Transport (class in aiida.transport.__init__) TransportFactory() (in module aiida.transport.__init__) TransportInternalError

U

UniquenessError 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) 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)

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