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.data.structure.Kind method) (aiida.orm.data.structure.Site method) (aiida.orm.implementation.general.calculation.job.CalculationResultManager method) (aiida.orm.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.node.AttributeManager method) (aiida.orm.implementation.general.node.NodeInputManager method) (aiida.orm.implementation.general.node.NodeOutputManager method) (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) __iter__() (aiida.tools.dbimporters.baseclasses.DbSearchResults method)

A

abspath (aiida.common.folders.Folder attribute) AbstractCalculation (class in aiida.orm.implementation.general.calculation) AbstractCode (class in aiida.orm.implementation.general.code) AbstractComputer (class in aiida.orm.implementation.general.computer) AbstractJobCalculation (class in aiida.orm.implementation.general.calculation.job) AbstractNode (class in aiida.orm.implementation.general.node) AbstractQueryBuilder (class in aiida.backends.querybuild.querybuilder_base) AbstractWorkflow (class in aiida.orm.implementation.general.workflow) accepts_default_mpiprocs_per_machine() (aiida.scheduler.datastructures.JobResource class method) (aiida.scheduler.datastructures.NodeNumberJobResource class method) (aiida.scheduler.datastructures.ParEnvJobResource class method) add_attribute() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) add_attributes() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) add_comment() (aiida.orm.implementation.general.node.AbstractNode method) add_filter() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) add_from_logrecord() (aiida.backends.djsite.db.models.DbLog class method) add_link_from() (aiida.orm.implementation.general.calculation.AbstractCalculation method) (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.node.AbstractNode method) add_path() (aiida.orm.data.remote.RemoteData method) (aiida.orm.data.singlefile.SinglefileData method) (aiida.orm.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) add_projection() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) add_result() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) add_results() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) aiida.backends.djsite.db.models (module) aiida.backends.querybuild.querybuilder_base (module) 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.daemon.execmanager (module) aiida.orm.calculation.inline (module) aiida.orm.calculation.job.quantumespresso.helpers (module) aiida.orm.calculation.job.quantumespresso.pw (module) aiida.orm.calculation.job.quantumespresso.pwimmigrant (module) aiida.orm.calculation.job.simpleplugins.templatereplacer (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.implementation.general.calculation (module) aiida.orm.implementation.general.calculation.job (module) aiida.orm.implementation.general.code (module)

aiida.orm.implementation.general.computer (module) aiida.orm.implementation.general.node (module) aiida.orm.implementation.general.workflow (module) aiida.orm.querytool (module) aiida.orm.utils (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 all() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) append() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) 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.implementation.general.workflow.AbstractWorkflow method) are_dir_trees_equal() (in module aiida.common.utils) ArrayCounter (class in aiida.common.utils) 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) ask_question() (in module aiida.common.utils) at() (aiida.tools.dbimporters.baseclasses.DbSearchResults method) (aiida.tools.dbimporters.plugins.icsd.IcsdSearchResults method) attach_calculation() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) attach_workflow() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) AttributeDict (class in aiida.common.extendeddicts) AttributeManager (class in aiida.orm.implementation.general.node) attributes (aiida.backends.djsite.db.models.DbNode attribute) attrs() (aiida.orm.implementation.general.node.AbstractNode 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) CalculationFactory() (in module aiida.orm.utils) CalculationResultManager (class in aiida.orm.implementation.general.calculation.job) can_run_on() (aiida.orm.implementation.general.code.AbstractCode 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) children() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder 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.implementation.general.workflow.AbstractWorkflow method) clear_sites() (aiida.orm.data.structure.StructureData method) close() (aiida.transport.__init__.Transport method) CodDbImporter (class in aiida.tools.dbimporters.plugins.cod) CodeInfo (class in aiida.common.datastructures) CodEntry (class in aiida.tools.dbimporters.plugins.cod) CodSearchResults (class in aiida.tools.dbimporters.plugins.cod) combomethod (class in aiida.common.utils)

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) 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.implementation.general.computer.AbstractComputer method) (aiida.orm.implementation.general.node.AbstractNode 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) count() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) CpParser (class in aiida.parsers.plugins.quantumespresso.cp) CpTcodtranslator (class in aiida.tools.dbexporters.tcod_plugins.cp) create() (aiida.common.folders.Folder method) create_display_name() (in module aiida.common.utils) 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.backends.djsite.db.models.DbMultipleValueAttributeBaseClass class method) ctime (aiida.orm.implementation.general.node.AbstractNode attribute) current_folder (aiida.orm.implementation.general.workflow.AbstractWorkflow 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.utils) DbAttribute (class in aiida.backends.djsite.db.models) DbAttributeBaseClass (class in aiida.backends.djsite.db.models) DbAuthInfo (class in aiida.backends.djsite.db.models) DbCalcState (class in aiida.backends.djsite.db.models) DbComment (class in aiida.backends.djsite.db.models) DbComputer (class in aiida.backends.djsite.db.models) DbContentError DbEntry (class in aiida.tools.dbimporters.baseclasses) DbExtra (class in aiida.backends.djsite.db.models) DbGroup (class in aiida.backends.djsite.db.models) DbImporter (class in aiida.tools.dbimporters.baseclasses) DbImporterFactory() (in module aiida.tools.dbimporters) DbLink (class in aiida.backends.djsite.db.models) DbLock (class in aiida.backends.djsite.db.models) DbLog (class in aiida.backends.djsite.db.models) DbMultipleValueAttributeBaseClass (class in aiida.backends.djsite.db.models) dbnode (aiida.orm.implementation.general.node.AbstractNode attribute) DbNode (class in aiida.backends.djsite.db.models) DbPath (class in aiida.backends.djsite.db.models) DbSearchResults (class in aiida.tools.dbimporters.baseclasses)

DbSearchResults.DbSearchResultsIterator (class in aiida.tools.dbimporters.baseclasses) DbSetting (class in aiida.backends.djsite.db.models) DbUser (class in aiida.backends.djsite.db.models) DbWorkflow (class in aiida.backends.djsite.db.models) DbWorkflowData (class in aiida.backends.djsite.db.models) dbworkflowinstance (aiida.orm.implementation.general.workflow.AbstractWorkflow attribute) DbWorkflowStep (class in aiida.backends.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.implementation.general.node.AbstractNode method) del_file() (aiida.orm.data.singlefile.SinglefileData method) del_value() (aiida.backends.djsite.db.models.DbMultipleValueAttributeBaseClass class method) del_value_for_node() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) delete_array() (aiida.orm.data.array.ArrayData method) delete_code() (in module aiida.orm.implementation.general.code) 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.implementation.general.node.AbstractNode attribute) (aiida.orm.implementation.general.workflow.AbstractWorkflow attribute) deserialize_attributes() (in module aiida.backends.djsite.db.models) dict (aiida.orm.data.parameter.ParameterData attribute) dict() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) distinct() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method)

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) except_if_input_to() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) 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.implementation.general.workflow.AbstractWorkflow method)

expand() (aiida.backends.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.backends.djsite.db.models.DbNode attribute) extras() (aiida.orm.implementation.general.node.AbstractNode 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) first() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) FixedFieldsAttributeDict (class in aiida.common.extendeddicts)

flatten_list() (in module aiida.common.utils) folder (aiida.orm.implementation.general.node.AbstractNode 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.common.pluginloader) full_text_info (aiida.orm.implementation.general.code.AbstractCode attribute) (aiida.orm.implementation.general.computer.AbstractComputer attribute)

G

generate_md5() (aiida.orm.data.cif.CifData method) get() (aiida.orm.implementation.general.code.AbstractCode class method) (aiida.orm.implementation.general.computer.AbstractComputer class method) (aiida.transport.__init__.Transport method) get_abs_path() (aiida.common.folders.Folder method) (aiida.orm.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_aiida_class() (aiida.backends.djsite.db.models.DbNode method) (aiida.backends.djsite.db.models.DbWorkflow method) get_aiida_structure() (aiida.tools.dbimporters.baseclasses.CifEntry method) (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_alias() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) get_aliases() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) get_all_calcs() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_all_values_for_node() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) get_all_values_for_nodepk() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) get_append_text() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.code.AbstractCode method) get_array() (aiida.orm.data.array.ArrayData method) get_arraynames() (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.implementation.general.node.AbstractNode method) get_attribute() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) (aiida.transport.__init__.Transport method) get_attributes() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_attrs() (aiida.orm.implementation.general.node.AbstractNode method) 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.implementation.general.calculation.AbstractCalculation 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.implementation.general.node.AbstractNode method) get_composition() (aiida.orm.data.structure.StructureData 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.implementation.general.node.AbstractNode method) get_configured_user_email() (in module aiida.common.utils) get_content_list() (aiida.common.folders.Folder method) get_corrected_cif() (aiida.tools.dbimporters.plugins.icsd.IcsdEntry method) get_custom_scheduler_commands() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_daemon_pid() (aiida.cmdline.commands.daemon.Daemon method) get_dbauthinfo() (aiida.orm.implementation.general.computer.AbstractComputer method) get_dbcomputer() (aiida.backends.djsite.db.models.DbComputer class method) get_default_fields() (aiida.common.extendeddicts.DefaultFieldsAttributeDict class method) get_default_mpiprocs_per_machine() (aiida.orm.implementation.general.computer.AbstractComputer 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.implementation.general.calculation.job.AbstractJobCalculation 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.implementation.general.code.AbstractCode method) get_export_plugins() (aiida.cmdline.commands.data.Exportable method) get_extra() (aiida.orm.implementation.general.node.AbstractNode method) get_extras() (aiida.orm.implementation.general.node.AbstractNode 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.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.workflow.AbstractWorkflow 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_fortfloat() (in module aiida.common.utils) get_from_string() (aiida.orm.implementation.general.code.AbstractCode class method) get_full_command_name() (aiida.cmdline.baseclass.VerdiCommand method) (aiida.cmdline.baseclass.VerdiCommandWithSubcommands 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.implementation.general.calculation.job.AbstractJobCalculation method) get_index_from_stepid() (aiida.orm.data.array.trajectory.TrajectoryData method) get_input_plugin_name() (aiida.orm.implementation.general.code.AbstractCode method) get_inputs() (aiida.orm.implementation.general.node.AbstractNode method) get_inputs_dict() (aiida.orm.implementation.general.node.AbstractNode 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.implementation.general.calculation.job.AbstractJobCalculation method) get_json_compatible_queryhelp() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder 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.implementation.general.calculation.AbstractCalculation 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.implementation.general.calculation.job.AbstractJobCalculation method) get_max_wallclock_seconds() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method)

get_mode() (aiida.transport.__init__.Transport method) get_mpirun_command() (aiida.orm.implementation.general.computer.AbstractComputer method) get_mpirun_extra_params() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.implementation.general.node.AbstractNode method) get_outputs_dict() (aiida.orm.implementation.general.node.AbstractNode method) get_parameter() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_parameters() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_parsed_cif() (aiida.tools.dbimporters.baseclasses.CifEntry method) get_parser_name() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_parser_settings_key() (aiida.parsers.plugins.quantumespresso.basicpw.BasicpwParser method) get_parserclass() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_positions() (aiida.orm.data.array.trajectory.TrajectoryData method) get_prepend_text() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.code.AbstractCode method) get_priority() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) get_query_dict() (aiida.backends.djsite.db.models.DbMultipleValueAttributeBaseClass class method) get_query_type_string() (in module aiida.common.pluginloader) get_queue_name() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.implementation.general.workflow.AbstractWorkflow method) get_repository_folder() (in module aiida.common.utils) get_resources() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_result() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_results() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_results_dict() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) get_retrieved_node() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_scheduler_error() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_scheduler_output() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_scheduler_state() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.backends.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.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_step() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_step_calculations() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_step_data() (aiida.orm.data.array.trajectory.TrajectoryData method) get_step_index() (aiida.orm.data.array.trajectory.TrajectoryData method) get_step_structure() (aiida.orm.data.array.trajectory.TrajectoryData method) get_step_workflows() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_stepids() (aiida.orm.data.array.trajectory.TrajectoryData method) get_steps() (aiida.orm.data.array.trajectory.TrajectoryData method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) get_structuredata() (aiida.tools.codespecific.quantumespresso.pwinputparser.PwInputFile method) get_structuredata_from_qeinput() (in module aiida.orm.data.structure) get_subclass_from_dbnode() (aiida.orm.implementation.general.workflow.AbstractWorkflow class method) get_subclass_from_pk() (aiida.orm.implementation.general.node.AbstractNode class method) (aiida.orm.implementation.general.workflow.AbstractWorkflow class method) get_subclass_from_uuid() (aiida.orm.implementation.general.node.AbstractNode class method) (aiida.orm.implementation.general.workflow.AbstractWorkflow 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.implementation.general.workflow.AbstractWorkflow 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.backends.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.implementation.general.node.AbstractNode 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.backends.djsite.db.models.DbAttributeBaseClass class method) get_velocities() (aiida.orm.data.array.trajectory.TrajectoryData method) get_withmpi() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) get_workflow_info() (in module aiida.orm.implementation.general.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.backends.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.implementation.general.node.AbstractNode attribute) has_failed() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) has_finished_ok() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) has_key() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) has_parents (aiida.orm.implementation.general.node.AbstractNode 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.implementation.general.workflow.AbstractWorkflow 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) id (aiida.orm.implementation.general.computer.AbstractComputer attribute) (aiida.orm.implementation.general.node.AbstractNode attribute) 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.implementation.general.workflow.AbstractWorkflow method) inject_query() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) inp (aiida.orm.implementation.general.node.AbstractNode attribute) input_helper() (aiida.orm.calculation.job.quantumespresso.pw.PwCalculation class method) inputs() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) 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.implementation.general.code.AbstractCode method) is_new() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) is_running() (aiida.orm.implementation.general.workflow.AbstractWorkflow method) is_subworkflow() (aiida.backends.djsite.db.models.DbWorkflow method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) is_user_configured() (aiida.orm.implementation.general.computer.AbstractComputer method) is_user_enabled() (aiida.orm.implementation.general.computer.AbstractComputer 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) iterall() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) iterarrays() (aiida.orm.data.array.ArrayData method) iterattrs() (aiida.orm.implementation.general.node.AbstractNode method) iterdict() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) iterextras() (aiida.orm.implementation.general.node.AbstractNode method)

J

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.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) (aiida.scheduler.__init__.Scheduler method) kill_all() (in module aiida.orm.implementation.general.workflow) kill_daemon() (aiida.cmdline.commands.daemon.Daemon method) kill_from_pk() (in module aiida.orm.implementation.general.workflow)

kill_step_calculations() (aiida.orm.implementation.general.workflow.AbstractWorkflow 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.implementation.general.node.AbstractNode attribute) (aiida.orm.implementation.general.workflow.AbstractWorkflow attribute) labels (aiida.orm.data.array.kpoints.KpointsData attribute) LicensingException limit() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) list() (aiida.cmdline.commands.data.Listable method) list_all_node_elements() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) list_for_plugin() (aiida.orm.implementation.general.code.AbstractCode class method) list_names() (aiida.orm.implementation.general.computer.AbstractComputer 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.utils) load_plugin() (in module aiida.common.pluginloader) load_workflow() (in module aiida.orm.utils) LockPresent logger (aiida.orm.implementation.general.calculation.AbstractCalculation attribute) (aiida.orm.implementation.general.node.AbstractNode attribute) (aiida.orm.implementation.general.workflow.AbstractWorkflow attribute) (aiida.scheduler.__init__.Scheduler attribute) (aiida.transport.__init__.Transport attribute) long_field_length() (aiida.backends.djsite.db.models.DbMultipleValueAttributeBaseClass method)

M

MachineInfo (class in aiida.scheduler.datastructures) 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.implementation.general.node.AbstractNode attribute) MultipleObjectsError

N

name (aiida.orm.data.structure.Kind attribute) new_calc() (aiida.orm.implementation.general.code.AbstractCode method) next() (aiida.orm.implementation.general.workflow.AbstractWorkflow 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) NodeInputManager (class in aiida.orm.implementation.general.node) NodeNumberJobResource (class in aiida.scheduler.datastructures)

NodeOutputManager (class in aiida.orm.implementation.general.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

offset() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) 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) order_by() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) out (aiida.orm.implementation.general.node.AbstractNode attribute) outputs() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method)

P

ParameterData (class in aiida.orm.data.parameter) parents() (aiida.backends.querybuild.querybuilder_base.AbstractQueryBuilder method) 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.implementation.general.computer.AbstractComputer attribute) (aiida.orm.implementation.general.node.AbstractNode attribute) (aiida.orm.implementation.general.workflow.AbstractWorkflow 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) pw_input_helper() (in module aiida.orm.calculation.job.quantumespresso.helpers) 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

QEInputValidationError query() (aiida.cmdline.commands.data.Listable method) (aiida.orm.implementation.general.node.AbstractNode class method) (aiida.orm.implementation.general.workflow.AbstractWorkflow 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_group_qb() (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_past_days_qb() (aiida.cmdline.commands.data.Listable method) query_sql() (aiida.tools.dbimporters.plugins.cod.CodDbImporter method) (aiida.tools.dbimporters.plugins.pcod.PcodDbImporter method) query_string() (in module aiida.common.utils) query_yes_no() (in module aiida.common.utils) querybuild() (aiida.orm.implementation.general.node.AbstractNode method)

R

read_cif() (aiida.orm.data.cif.CifData static method) RemoteData (class in aiida.orm.data.remote) RemoteOperationError remove() (aiida.transport.__init__.Transport method) remove_path() (aiida.common.folders.Folder method) (aiida.orm.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.workflow.AbstractWorkflow 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.implementation.general.workflow.AbstractWorkflow attribute) RepositoryFolder (class in aiida.common.folders) res (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.daemon.execmanager) retrieve_jobs() (in module aiida.daemon.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) 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.implementation.general.node.AbstractNode method) set_append_text() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.code.AbstractCode 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_computer() (aiida.orm.implementation.general.node.AbstractNode method) set_custom_scheduler_commands() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_default_mpiprocs_per_machine() (aiida.orm.implementation.general.computer.AbstractComputer method) set_dict() (aiida.orm.data.parameter.ParameterData method) set_environment_variables() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_extra() (aiida.orm.implementation.general.node.AbstractNode method) set_extras() (aiida.orm.implementation.general.node.AbstractNode 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.implementation.general.code.AbstractCode method) set_import_sys_environment() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_input_file_name() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_input_plugin_name() (aiida.orm.implementation.general.code.AbstractCode method) set_kpoints() (aiida.orm.data.array.kpoints.KpointsData method) set_kpoints_mesh() (aiida.orm.data.array.kpoints.KpointsData method) set_kpoints_mesh_from_density() (aiida.orm.data.array.kpoints.KpointsData method) set_local_executable() (aiida.orm.implementation.general.code.AbstractCode method) set_max_memory_kb() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_max_wallclock_seconds() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_mpirun_command() (aiida.orm.implementation.general.computer.AbstractComputer method) set_mpirun_extra_params() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.implementation.general.workflow.AbstractWorkflow method) set_parser_name() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_prefix() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_prepend_text() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.code.AbstractCode method) set_priority() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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.implementation.general.calculation.job.AbstractJobCalculation method) set_remote_computer_exec() (aiida.orm.implementation.general.code.AbstractCode method)

set_remote_workdir() (aiida.orm.calculation.job.quantumespresso.pwimmigrant.PwimmigrantCalculation method) set_resources() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) set_source() (aiida.orm.data.Data method) set_state() (aiida.orm.implementation.general.workflow.AbstractWorkflow 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.backends.djsite.db.models.DbMultipleValueAttributeBaseClass class method) set_value_for_node() (aiida.backends.djsite.db.models.DbAttributeBaseClass class method) set_withmpi() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation 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) 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.implementation.general.workflow.AbstractWorkflow method) sort_states() (in module aiida.common.datastructures) source (aiida.orm.data.Data attribute) step() (aiida.orm.implementation.general.workflow.AbstractWorkflow class method) step_to_structure() (aiida.orm.data.array.trajectory.TrajectoryData method) store() (aiida.orm.data.cif.CifData method) (aiida.orm.data.upf.UpfData method) (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) (aiida.orm.implementation.general.computer.AbstractComputer method) (aiida.orm.implementation.general.node.AbstractNode method) (aiida.orm.implementation.general.workflow.AbstractWorkflow method) store_all() (aiida.orm.implementation.general.node.AbstractNode 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.implementation.general.calculation.job.AbstractJobCalculation method) submit_calc() (in module aiida.daemon.execmanager) submit_from_script() (aiida.scheduler.__init__.Scheduler method) submit_jobs() (in module aiida.daemon.execmanager) submit_jobs_with_authinfo() (in module aiida.daemon.execmanager) submit_test() (aiida.orm.implementation.general.calculation.job.AbstractJobCalculation method) subspecifier_pk (aiida.backends.djsite.db.models.DbMultipleValueAttributeBaseClass attribute) subspecifiers_dict (aiida.backends.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.daemon.execmanager) update_running_calcs_status() (in module aiida.daemon.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.implementation.general.computer.AbstractComputer attribute) (aiida.orm.implementation.general.node.AbstractNode attribute) (aiida.orm.implementation.general.workflow.AbstractWorkflow attribute)

V

validate() (aiida.common.extendeddicts.DefaultFieldsAttributeDict method) (aiida.orm.implementation.general.computer.AbstractComputer method) validate_key() (aiida.backends.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) WorkflowFactory() (in module aiida.orm.utils)

WorkflowInputValidationError WorkflowKillError WorkflowUnkillable

X

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