Index

A

absolute (StepTypeEnum attribute) accepted_ids (TaskReturnMetadata attribute) AccessLogQueryIterator (class in qcportal.serverinfo.models) account (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) acs_citation (Citation attribute) Action (PolicyStatement attribute) activate() (ManagerClient method) active (ManagerStatusEnum attribute) active_cores (ComputeManager attribute) (ManagerUpdateBody attribute) active_memory (ComputeManager attribute) (ManagerUpdateBody attribute) active_tasks (ComputeManager attribute) (ManagerUpdateBody attribute) add_comment() (PortalClient method) add_dataset() (PortalClient method) add_entries() (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) add_entries_from() (SinglepointDataset method) add_entry() (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) add_gridoptimizations() (PortalClient method) add_group() (PortalClient method) add_manybodys() (PortalClient method) add_molecules() (PortalClient method) add_nebs() (PortalClient method) add_note() (AlreadyExistsError method) (AuthenticationFailure method) (AuthorizationFailure method) (ComputeManagerError method) (CorruptDataError method) (InconsistentUpdateError method) (InvalidArgumentsError method) (InvalidGroupnameError method) (InvalidPasswordError method) (InvalidRolenameError method) (InvalidUpdateError method) (InvalidUsernameError method) (LimitExceededError method) (MissingDataError method) (PortalRequestError method) (SecurityNotEnabledError method) (UserManagementError method) (UserReportableError method) add_optimizations() (PortalClient method) add_reactions() (PortalClient method) add_role() (PortalClient method) add_singlepoints() (PortalClient method) add_specification() (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) add_torsiondrives() (PortalClient method) add_user() (PortalClient method) added_after (InternalJobQueryFilters attribute) added_before (InternalJobQueryFilters attribute) added_date (InternalJob attribute) additional_keywords (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) additional_optimization_keywords (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) additional_singlepoint_keywords (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute)

after (AccessLogQueryFilters attribute) (AccessLogSummaryFilters attribute) (ErrorLogQueryFilters attribute) after_function (InternalJob attribute) after_function_kwargs (InternalJob attribute) align (NEBKeywords attribute) AlreadyExistsError angle (ScanTypeEnum attribute) apply_jitter() (in module qcportal.utils) args (AlreadyExistsError attribute) (AuthenticationFailure attribute) (AuthorizationFailure attribute) (ComputeManagerError attribute) (CorruptDataError attribute) (InconsistentUpdateError attribute) (InvalidArgumentsError attribute) (InvalidGroupnameError attribute) (InvalidPasswordError attribute) (InvalidRolenameError attribute) (InvalidUpdateError attribute) (InvalidUsernameError attribute) (LimitExceededError attribute) (MissingDataError attribute) (PortalRequestError attribute) (SecurityNotEnabledError attribute) (UserManagementError attribute) (UserReportableError attribute) as_service (TorsiondriveAddBody attribute) assert_is_not_view() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) assert_online() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) attachment_type (DatasetAttachment attribute) attachments (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) attachments_ (BaseDataset attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) attribute_map (DatasetModifyEntryBody attribute) attributes (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) auth_type (UserInfo attribute) AuthenticationFailure AuthorizationFailure AuthTypeEnum (class in qcportal.auth.models) auto_fetch_missing (BaseDataset attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) available (ExternalFileStatusEnum attribute) average_force (NEBKeywords attribute) await_results() (FractalSnowflake method)

B

background_submit() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) basis (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (QCSpecification attribute) (SinglepointQueryFilters attribute)

before (AccessLogQueryFilters attribute) (AccessLogSummaryFilters attribute) (DeleteBeforeDateBody attribute) (ErrorLogQueryFilters attribute) bibtex (Citation attribute) bind_address (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) bsse_correction (ManybodySpecification attribute) BSSECorrectionEnum (class in qcportal.manybody.record_models) bsub_redirection (LSFExecutorConfig attribute)

C

calculate_limit() (in module qcportal.utils) cancel_internal_job() (PortalClient method) cancel_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) cancelled (InternalJobStatusEnum attribute) (RecordStatusEnum attribute) capture_all_output() (in module qcportal.utils) chain_iteration (NEBSinglepoint attribute) change_user_password() (PortalClient method) check_all_indices() (DeleteMetadata class method) (InsertMetadata class method) (UpdateMetadata class method) check_indices() (ScanDimension class method) check_lower_type_step_type() (ScanDimension class method) check_steps() (ScanDimension class method) child_id (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) children_errors (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] children_status (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] chunk_iterable() (in module qcportal.utils) chunk_iterable_time() (in module qcportal.utils) citations (ContributedValues attribute) city (AccessLogEntry attribute) claim() (ManagerClient method) claimed (ComputeManager attribute) client() (FractalSnowflake method) clone_dataset() (PortalClient method) cluster (ComputeManager attribute) (ManagerName attribute) (ManagerQueryFilters attribute) clusters (ManybodyRecord property) clusters_meta_ (ManybodyRecord attribute) coefficient (ReactionComponent attribute) (ReactionComponentMeta attribute) (ReactionDatasetEntryStoichiometry attribute) comment (DatasetRecordModifyBody attribute) (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (MoleculeModifyBody attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (RecordComment attribute) (RecordModifyBody attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) comment_map (DatasetModifyEntryBody attribute) comments (BaseRecord property) (ContributedValues attribute) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] comments_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] compare() (GenericTaskResult method) compile_values() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) complete (InternalJobStatusEnum attribute) (RecordStatusEnum attribute) components (ReactionRecord property) components_meta_ (ReactionRecord attribute) compress() (in module qcportal.compression) compress_for_cache() (in module qcportal.cache) compression_type (NativeFile attribute) (OutputStore attribute) (Wavefunction attribute) CompressionEnum (class in qcportal.compression) compute_history (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1]

compute_history_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] computed_properties (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) ComputeManagerError contributed_values (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) contributed_values_ (BaseDataset attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) convert_numpy_recursive() (in module qcportal.serialization) copy_entries (DatasetCopyFromBody attribute) copy_entries_from() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) copy_records (DatasetCopyFromBody attribute) copy_records_from() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) copy_specifications (DatasetCopyFromBody attribute) copy_specifications_from() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) cores_per_worker (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) CorruptDataError count (AccessLogSummaryEntry attribute) country (GroupByEnum attribute) country_code (AccessLogEntry attribute) cp (BSSECorrectionEnum attribute) create_dataset_view() (in module qcportal.dataset_models) (PortalClient method) create_view() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) created_after (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) created_before (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) created_on (BaseRecord attribute) (ComputeManager attribute) (DatasetAttachment attribute) (ExternalFile attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] cursor (AccessLogQueryFilters attribute) (ErrorLogQueryFilters attribute) (GridoptimizationQueryFilters attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyQueryFilters attribute) (MoleculeQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (QueryModelBase attribute) (QueryProjModelBase attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute)

D

data (NativeFile property) (OutputStore property) (Wavefunction property) data_ (NativeFile attribute) (OutputStore attribute) (Wavefunction attribute) dataset_attachment (ExternalFileTypeEnum attribute) dataset_from_cache() (in module qcportal.dataset_models) (PortalClient method) dataset_from_dict() (in module qcportal.dataset_models) dataset_id (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointDatasetEntriesFrom attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) dataset_name (DatasetQueryModel attribute) (SinglepointDatasetEntriesFrom attribute) dataset_record_exists() (DatasetCache method) dataset_type (BaseDataset attribute) (DatasetQueryModel attribute) (DatasetQueryRecords attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (SinglepointDatasetEntriesFrom attribute) (TorsiondriveDataset attribute) DatasetAttachmentType (class in qcportal.dataset_models) DatasetCache (class in qcportal.cache) day (GroupByEnum attribute) deactivate() (ManagerClient method) decompress() (in module qcportal.compression) decompress_from_cache() (in module qcportal.cache) default_priority (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) default_tag (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) deferred (SinglepointDriver attribute) delete_access_log() (PortalClient method) delete_attachment() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) delete_children (RecordDeleteBody attribute) delete_dataset() (PortalClient method) delete_dataset_record() (DatasetCache method) delete_dataset_records() (DatasetCache method) delete_entries() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) delete_entry() (DatasetCache method) delete_error_log() (PortalClient method) delete_group() (PortalClient method) delete_internal_job() (PortalClient method) delete_molecules() (PortalClient method) delete_record() (DatasetCache method) (RecordCache method) delete_records (DatasetDeleteEntryBody attribute) (DatasetDeleteParams attribute) (DatasetDeleteSpecificationBody attribute) (DatasetDeleteStrBody attribute) (DatasetRemoveRecordsBody attribute)

delete_records() (DatasetCache method) (PortalClient method) (RecordCache method) delete_role() (PortalClient method) delete_specification() (BaseDataset method) (DatasetCache method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) delete_user() (PortalClient method) deleted (RecordStatusEnum attribute) deleted_idx (DeleteMetadata attribute) DeleteMetadata (class in qcportal.metadata_models) dependencies (RecordService attribute) description (BaseDataset attribute) (DatasetAddBody attribute) (DatasetAttachment attribute) (DatasetCreateViewBody attribute) (DatasetModifyMetadata attribute) (ExternalFile attribute) (GridoptimizationDataset attribute) (GridoptimizationDatasetSpecification attribute) (GroupInfo attribute) (ManybodyDataset attribute) (ManybodyDatasetSpecification attribute) (NEBDataset attribute) (NEBDatasetSpecification attribute) (OptimizationDataset attribute) (OptimizationDatasetSpecification attribute) (ReactionDataset attribute) (ReactionDatasetSpecification attribute) (SinglepointDataset attribute) (SinglepointDatasetSpecification attribute) (TorsiondriveDataset attribute) (TorsiondriveDatasetSpecification attribute) deserialize() (in module qcportal.serialization) deserialize_key() (in module qcportal.gridoptimization.record_models) (in module qcportal.torsiondrive.record_models) detailed_status() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) dict() (DeleteMetadata method) (GenericTaskResult method) (InsertCountsMetadata method) (InsertMetadata method) (TaskReturnMetadata method) (UpdateMetadata method) dihedral (ScanTypeEnum attribute) dihedral_ranges (TorsiondriveKeywords attribute) dihedrals (TorsiondriveKeywords attribute) distance (ScanTypeEnum attribute) doi (Citation attribute) (ContributedValues attribute) download_attachment() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) download_external_file() (PortalClient method) download_file() (ManagerClient method) (PortalClient method) (PortalClientBase method) download_view() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) driver (QCSpecification attribute) (SinglepointQueryFilters attribute) dump_database() (FractalSnowflake method) duration (InternalJob property) duration_str (InternalJob property) duration_to_seconds() (in module qcportal.utils)

E

Effect (PolicyStatement attribute) email (UserInfo attribute) enabled (UserInfo attribute) encode_to_json() (in module qcportal.serialization) encoding (ManagerClient property) (PortalClient property) (PortalClientBase property) ended_date (InternalJob attribute) energies (OptimizationRecord attribute) energy (GridoptimizationOptimization attribute) (SinglepointDriver attribute) (TorsiondriveOptimization attribute) energy_decrease_thresh (TorsiondriveKeywords attribute) energy_upper_limit (TorsiondriveKeywords attribute) entries (AccessLogSummary attribute) entry_exists() (DatasetCache method) entry_name (GridoptimizationDatasetRecordItem attribute) (ManybodyDatasetRecordItem attribute) (NEBDatasetRecordItem attribute) (OptimizationDatasetRecordItem attribute) (ReactionDatasetRecordItem attribute) (SinglepointDatasetRecordItem attribute) (TorsiondriveDatasetRecordItem attribute) entry_names (BaseDataset property) (DatasetCopyFromBody attribute) (DatasetFetchRecordsBody attribute) (DatasetRecordModifyBody attribute) (DatasetRecordRevertBody attribute) (DatasetRemoveRecordsBody attribute) (DatasetSubmitBody attribute) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) environments (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) epsilon (NEBKeywords attribute) error (BaseRecord property) (ComputeHistory property) (GenericTaskResult attribute) (GridoptimizationRecord property) (InternalJobStatusEnum attribute) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (OutputTypeEnum attribute) (ReactionRecord property) (RecordStatusEnum attribute) (SinglepointRecord property) (TorsiondriveRecord property), [1] error_date (ErrorLogEntry attribute) error_description (DeleteMetadata attribute) (InsertCountsMetadata attribute) (InsertMetadata attribute) (TaskReturnMetadata attribute) (UpdateMetadata attribute)

error_id (ErrorLogQueryFilters attribute) error_idx (DeleteMetadata property) (InsertMetadata property) (UpdateMetadata property) error_string (DeleteMetadata property) (InsertCountsMetadata property) (InsertMetadata property) (TaskReturnMetadata property) (UpdateMetadata property) error_text (ErrorLogEntry attribute) ErrorLogQueryIterator (class in qcportal.serverinfo.models) errors (DeleteMetadata attribute) (InsertCountsMetadata attribute) (InsertMetadata attribute) (UpdateMetadata attribute) exclude (AccessLogQueryFilters attribute) (CommonBulkGetBody attribute) (CommonBulkGetNamesBody attribute) (DatasetCreateViewBody attribute) (DatasetQueryModel attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ProjURLParameters attribute) (QueryProjModelBase attribute) exclusive (SlurmExecutorConfig attribute) existing_idx (InsertMetadata attribute) existing_ok (DatasetAddBody attribute) external_url (ContributedValues attribute) ExternalFileStatusEnum (class in qcportal.external_files.models) ExternalFileTypeEnum (class in qcportal.external_files.models) extra (NEBOptimization.config attribute) (TorsiondriveSpecification.Config attribute) extra_executor_options (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) extras (BaseDataset attribute) (BaseRecord attribute) (GenericTaskResult attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord attribute) (ManybodyDataset attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationRecord attribute) (ReactionDataset attribute) (ReactionRecord attribute) (ServiceDependency attribute) (SinglepointDataset attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveRecord attribute), [1]

F

failures (ComputeManager attribute) fetch_all() (ComputeHistory method) (NativeFile method) fetch_attachments() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_children() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (ReactionRecord method) (SinglepointRecord method) (TorsiondriveRecord method), [1] fetch_children_multi() (BaseRecord class method) (GridoptimizationRecord class method) (ManybodyRecord class method) (NEBRecord class method) (OptimizationRecord class method) (ReactionRecord class method) (SinglepointRecord class method) (TorsiondriveRecord class method), [1] fetch_contributed_values() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_entries() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_entry_names() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method)

fetch_specification_names() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_specifications() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) file_name (DatasetAttachment attribute) (ExternalFile attribute) file_size (DatasetAttachment attribute) (ExternalFile attribute) file_type (DatasetAttachment attribute) (ExternalFile attribute) final_chain (NEBRecord property) final_energies (GridoptimizationRecord property) (TorsiondriveRecord property), [1] final_molecule (OptimizationRecord property) final_molecule_ (OptimizationRecord attribute) final_molecule_id (OptimizationQueryFilters attribute) (OptimizationRecord attribute) find_existing (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (ManybodyAddBody attribute) (NEBAddBody attribute) (OptimizationAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordService attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute) force_qcspec() (OptimizationSpecification class method) FractalSnowflake (class in qcfractal.snowflake) fragments (ManybodyCluster attribute) (ManybodyClusterMeta attribute) from_env() (ManagerClient class method) (PortalClient class method) (PortalClientBase class method) from_file() (ManagerClient class method) (PortalClient class method) (PortalClientBase class method) full_uri (AccessLogEntry attribute) fullname (ManagerName property) (UserInfo attribute) function (InternalJob attribute) (RecordTask attribute) function_kwargs (RecordTask property) function_kwargs_compressed (RecordTask attribute)

G

get_all_specifications() (DatasetCache method) get_cache_path() (PortalCache method) get_cache_uri() (PortalCache method) get_compressed_ext() (in module qcportal.compression) get_dataset() (PortalClient method) get_dataset_by_id() (PortalClient method) get_dataset_cache() (PortalCache method) get_dataset_cache_path() (PortalCache method) get_dataset_cache_uri() (PortalCache method) get_dataset_record() (DatasetCache method) get_dataset_record_info() (DatasetCache method) get_dataset_records() (DatasetCache method) get_dataset_status_by_id() (PortalClient method) get_entries() (DatasetCache method) get_entry() (BaseDataset method) (DatasetCache method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) get_entry_names() (DatasetCache method) get_existing_dataset_records() (DatasetCache method) get_existing_records() (DatasetCache method) (RecordCache method) get_gridoptimizations() (PortalClient method) get_group() (PortalClient method) get_internal_job() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) get_managers() (PortalClient method) get_manybodys() (PortalClient method) get_metadata() (DatasetCache method) get_molecules() (PortalClient method) get_motd() (PortalClient method) get_nebs() (PortalClient method) get_optimizations() (PortalClient method) get_output() (ComputeHistory method) get_properties_df() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) get_reactions() (PortalClient method) get_record() (BaseDataset method) (DatasetCache method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (RecordCache method) (SinglepointDataset method) (TorsiondriveDataset method)

get_records() (DatasetCache method) (PortalClient method) (RecordCache method) get_records_with_cache() (in module qcportal.cache) get_role() (PortalClient method) get_server_information() (ManagerClient method) (PortalClient method) (PortalClientBase method) get_singlepoints() (PortalClient method) get_specification() (DatasetCache method) get_specification_names() (DatasetCache method) get_specifications() (DatasetCache method) get_subclass() (BaseDataset class method) (BaseRecord class method) (GridoptimizationDataset class method) (GridoptimizationRecord class method) (ManybodyDataset class method) (ManybodyRecord class method) (NEBDataset class method) (NEBRecord class method) (OptimizationDataset class method) (OptimizationRecord class method) (ReactionDataset class method) (ReactionRecord class method) (SinglepointDataset class method) (SinglepointRecord class method) (TorsiondriveDataset class method) (TorsiondriveRecord class method), [1] get_torsiondrives() (PortalClient method) get_uri() (FractalSnowflake method) get_user() (PortalClient method) get_waiting_reason() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (PortalClient method) (ReactionRecord method) (SinglepointRecord method) (TorsiondriveRecord method), [1] gradient (SinglepointDriver attribute) grid_spacing (TorsiondriveKeywords attribute) group (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) group_by (AccessLogSummaryFilters attribute) GroupByEnum (class in qcportal.serverinfo.models) groupname (GroupInfo attribute) groups (UserInfo attribute)

H

hash_dict() (in module qcportal.utils) heartbeat() (ManagerClient method) hessian (SinglepointDriver attribute) high (PriorityEnum attribute)

hostname (ComputeManager attribute) (ManagerName attribute) (ManagerQueryFilters attribute) hour (GroupByEnum attribute)

I

id (AccessLogEntry attribute) (BaseDataset attribute) (BaseRecord attribute) (ComputeHistory attribute) (ComputeManager attribute) (DatasetAttachment attribute) (ErrorLogEntry attribute) (ExternalFile attribute) (GenericTaskResult attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord attribute) (GroupInfo attribute) (InternalJob attribute) (ManybodyDataset attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationRecord attribute) (ReactionDataset attribute) (ReactionRecord attribute) (RecordComment attribute) (RecordService attribute) (RecordTask attribute) (SinglepointDataset attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveRecord attribute), [1] (UserInfo attribute) identifiers (MoleculeModifyBody attribute) (MoleculeQueryFilters attribute) ids (CommonBulkGetBody attribute) images (NEBKeywords attribute) inactive (ManagerStatusEnum attribute) include (AccessLogQueryFilters attribute) (CommonBulkGetBody attribute) (CommonBulkGetNamesBody attribute) (DatasetCreateViewBody attribute) (DatasetQueryModel attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ProjURLParameters attribute) (QueryProjModelBase attribute) include_children (DatasetCreateViewBody attribute) InconsistentUpdateError index (ContributedValues attribute) indices (ScanDimension attribute) initial_chain (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (NEBRecord property) initial_chain_ (NEBRecord attribute) initial_chain_molecule_ids_ (NEBRecord attribute) initial_chains (NEBAddBody attribute) initial_molecule (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (GridoptimizationRecord property) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (ManybodyRecord property) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (OptimizationRecord property) initial_molecule_ (GridoptimizationRecord attribute) (ManybodyRecord attribute) (OptimizationRecord attribute) initial_molecule_id (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (TorsiondriveQueryFilters attribute)

initial_molecules (GridoptimizationAddBody attribute) (ManybodyAddBody attribute) (OptimizationAddBody attribute) (TorsiondriveAddBody attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) (TorsiondriveRecord property), [1] initial_molecules_ (TorsiondriveRecord attribute), [1] initial_molecules_ids_ (TorsiondriveRecord attribute), [1] InsertCountsMetadata (class in qcportal.metadata_models) inserted_idx (InsertMetadata attribute) InsertMetadata (class in qcportal.metadata_models) InternalJobQueryIterator (class in qcportal.internal_jobs.models) InternalJobStatusEnum (class in qcportal.internal_jobs.models) invalid (RecordStatusEnum attribute) InvalidArgumentsError invalidate_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) InvalidGroupnameError InvalidPasswordError InvalidRolenameError InvalidUpdateError InvalidUsernameError ip_address (AccessLogEntry attribute) ip_lat (AccessLogEntry attribute) ip_long (AccessLogEntry attribute) is_disk (PortalCache property) is_included() (in module qcportal.utils) is_service (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] is_valid_groupname() (in module qcportal.auth.models) is_valid_password() (in module qcportal.auth.models) is_valid_rolename() (in module qcportal.auth.models) is_valid_username() (in module qcportal.auth.models) is_view (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) iterate_entries() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) iterate_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method)

J

job_id (InternalJobQueryFilters attribute)

json() (GenericTaskResult method)

K

key (GridoptimizationOptimization attribute) (TorsiondriveOptimization attribute) keywords (GridoptimizationSpecification attribute) (ManybodySpecification attribute) (NEBSpecification attribute) (OptimizationSpecification attribute) (QCSpecification attribute) (ReactionSpecification attribute) (SinglepointQueryFilters attribute) (TorsiondriveSpecification attribute), [1]

kwargs (InternalJob attribute)

L

last_updated (InternalJob attribute) last_updated_after (InternalJobQueryFilters attribute) last_updated_before (InternalJobQueryFilters attribute) levels (ManybodySpecification attribute) limit (AccessLogQueryFilters attribute) (ErrorLogQueryFilters attribute) (GridoptimizationQueryFilters attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyQueryFilters attribute) (MoleculeQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (QueryModelBase attribute) (QueryProjModelBase attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) LimitExceededError list_datasets() (PortalClient method) list_datasets_table() (PortalClient method) list_groups() (PortalClient method)

list_internal_jobs() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) list_roles() (PortalClient method) list_users() (PortalClient method) list_views() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) load_dataset_view() (in module qcportal.dataset_models) local_results (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) low (PriorityEnum attribute) lzma (CompressionEnum attribute)

M

make_list() (in module qcportal.utils) make_ordered_status() (RecordStatusEnum class method) make_request() (ManagerClient method) (PortalClient method) (PortalClientBase method) manager_id (ManagerQueryFilters attribute) manager_name (BaseRecord attribute) (ComputeHistory attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute), [1] manager_version (ComputeManager attribute) (ManagerActivationBody attribute) ManagerClient (class in qcportal.manager_client) ManagerQueryIterator (class in qcportal.managers.models) ManagerStatusEnum (class in qcportal.managers.models) max_nodes (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) max_workers (LocalExecutorConfig attribute) maximum_cycle (NEBKeywords attribute) maximum_force (NEBKeywords attribute) mc_level (ManybodyCluster attribute) (ManybodyClusterMeta attribute) memory_per_worker (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) merge() (InsertMetadata static method) metadata (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) method (AccessLogEntry attribute) (AccessLogQueryFilters attribute) (AccessLogSummaryEntry attribute) (QCSpecification attribute) (SinglepointQueryFilters attribute) minimum_optimizations (TorsiondriveRecord property), [1] minimum_optimizations_ (TorsiondriveRecord attribute), [1] missing_ok (CommonBulkGetBody attribute) (CommonBulkGetNamesBody attribute) (DatasetFetchEntryBody attribute) (DatasetFetchSpecificationBody attribute) MissingDataError modified_after (GridoptimizationQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) modified_before (GridoptimizationQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) modified_on (BaseRecord attribute) (ComputeHistory attribute) (ComputeManager attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (RecordInfoBackup attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1]

modify_entries() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) modify_molecule() (PortalClient method) modify_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) modify_role() (PortalClient method) modify_user() (PortalClient method) module qcportal.auth.models qcportal.base_models qcportal.cache qcportal.client qcportal.client_base qcportal.compression qcportal.dataset_models qcportal.exceptions qcportal.external_files.models qcportal.generic_result qcportal.gridoptimization.dataset_models qcportal.gridoptimization.record_models qcportal.internal_jobs.models qcportal.manager_client qcportal.managers.models qcportal.manybody.dataset_models qcportal.manybody.record_models qcportal.metadata_models qcportal.molecules.models qcportal.neb.dataset_models qcportal.neb.record_models qcportal.optimization.dataset_models qcportal.optimization.record_models qcportal.reaction.dataset_models qcportal.reaction.record_models qcportal.record_models qcportal.serialization qcportal.serverinfo.models qcportal.singlepoint.dataset_models qcportal.singlepoint.record_models qcportal.torsiondrive.dataset_models qcportal.torsiondrive.record_models qcportal.utils module (AccessLogEntry attribute) (AccessLogQueryFilters attribute) (AccessLogSummaryEntry attribute) molecular_formula (MoleculeQueryFilters attribute) molecule (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (ReactionComponent attribute) (ReactionComponentMeta attribute) (ReactionDatasetEntryStoichiometry attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (SinglepointRecord property) molecule_ (SinglepointRecord attribute) molecule_hash (MoleculeQueryFilters attribute) molecule_id (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (MoleculeQueryFilters attribute) (NEBQueryFilters attribute) (ReactionComponent attribute) (ReactionComponentMeta attribute) (ReactionQueryFilters attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) MoleculeQueryIterator (class in qcportal.molecules.models) molecules (SinglepointAddBody attribute)

N

n_accepted (TaskReturnMetadata property) n_children_deleted (DeleteMetadata attribute) n_children_updated (UpdateMetadata attribute) n_deleted (DeleteMetadata property) n_errors (DeleteMetadata property) (InsertCountsMetadata property) (InsertMetadata property) (UpdateMetadata property) n_existing (InsertCountsMetadata attribute) (InsertMetadata property) n_inserted (InsertCountsMetadata attribute) (InsertMetadata property) n_rejected (TaskReturnMetadata property) n_updated (UpdateMetadata property) name (BaseDataset attribute) (ComputeManager attribute) (ContributedValues attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (GridoptimizationDatasetSpecification attribute) (InternalJob attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyDataset attribute) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (ManybodyDatasetSpecification attribute) (MoleculeModifyBody attribute) (NativeFile attribute) (NEBDataset attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (NEBDatasetSpecification attribute) (OptimizationDataset attribute) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (OptimizationDatasetSpecification attribute) (ReactionDataset attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (ReactionDatasetSpecification attribute) (SinglepointDataset attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (SinglepointDatasetSpecification attribute) (TorsiondriveDataset attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) (TorsiondriveDatasetSpecification attribute)

name_data (ManagerActivationBody attribute) names (CommonBulkGetNamesBody attribute) (DatasetDeleteEntryBody attribute) (DatasetDeleteSpecificationBody attribute) (DatasetDeleteStrBody attribute) (DatasetFetchEntryBody attribute) (DatasetFetchSpecificationBody attribute) native_files (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] native_files_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] neb_result_ (NEBRecord attribute) NEBOptimization.config (class in qcportal.neb.record_models) new_dataset_name (DatasetCloneBody attribute) nocp (BSSECorrectionEnum attribute) none (CompressionEnum attribute) normal (PriorityEnum attribute) normalize() (NEBKeywords class method) (TorsiondriveKeywords class method) now_at_utc() (in module qcportal.utils)

O

offline (BaseDataset property) (BaseRecord property) (GridoptimizationDataset property) (GridoptimizationRecord property) (ManybodyDataset property) (ManybodyRecord property) (NEBDataset property) (NEBRecord property) (OptimizationDataset property) (OptimizationRecord property) (ReactionDataset property) (ReactionRecord property) (SinglepointDataset property) (SinglepointRecord property) (TorsiondriveDataset property) (TorsiondriveRecord property), [1] old_priority (RecordInfoBackup attribute) old_status (RecordInfoBackup attribute) old_tag (RecordInfoBackup attribute) optimization_id (GridoptimizationOptimization attribute) (NEBOptimization attribute) (ReactionComponent attribute) (ReactionComponentMeta attribute) (TorsiondriveOptimization attribute) optimization_program (GridoptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (TorsiondriveQueryFilters attribute) optimization_record (ReactionComponent attribute) optimization_specification (GridoptimizationSpecification attribute) (NEBSpecification attribute) (ReactionSpecification attribute) (TorsiondriveSpecification attribute), [1] optimizations (GridoptimizationRecord property) (NEBRecord property) (TorsiondriveRecord property), [1] optimizations_ (GridoptimizationRecord attribute) (NEBRecord attribute) (TorsiondriveRecord attribute), [1] optimize_endpoints (NEBKeywords attribute) optimize_ts (NEBKeywords attribute) organization (UserInfo attribute) other (DatasetAttachmentType attribute) output_type (OutputStore attribute) outputs (ComputeHistory property) outputs_ (ComputeHistory attribute) OutputTypeEnum (class in qcportal.record_models) overwrite_attributes (DatasetModifyEntryBody attribute) overwrite_identifiers (MoleculeModifyBody attribute) owner_group (BaseDataset attribute) (BaseRecord attribute) (DatasetAddBody attribute) (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (GridoptimizationDataset attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyAddBody attribute) (ManybodyDataset attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBAddBody attribute) (NEBDataset attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationAddBody attribute) (OptimizationDataset attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ReactionAddBody attribute) (ReactionDataset attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordAddBodyBase attribute) (RecordQueryFilters attribute) (SinglepointAddBody attribute) (SinglepointDataset attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveAddBody attribute) (TorsiondriveDataset attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute), [1]

owner_user (BaseDataset attribute) (BaseRecord attribute) (GridoptimizationDataset attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyDataset attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ReactionDataset attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordQueryFilters attribute) (SinglepointDataset attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute), [1]

P

parent_id (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) parse_dates() (AccessLogQueryFilters class method) (AccessLogSummaryFilters class method) (ErrorLogQueryFilters class method) (GridoptimizationQueryFilters class method) (InternalJobQueryFilters class method) (ManagerQueryFilters class method) (ManybodyQueryFilters class method) (NEBQueryFilters class method) (OptimizationQueryFilters class method) (ReactionQueryFilters class method) (RecordQueryFilters class method) (SinglepointQueryFilters class method) (TorsiondriveQueryFilters class method) parse_file() (GenericTaskResult class method) parse_raw() (GenericTaskResult class method) partition (SlurmExecutorConfig attribute) password (AuthTypeEnum attribute) permissions (RoleInfo attribute) ping() (ManagerClient method) (PortalClient method) (PortalClientBase method) PortalCache (class in qcportal.cache) PortalClient (class in qcportal.client) PortalClientBase (class in qcportal.client_base) PortalRequestError position (NEBOptimization attribute) (NEBSinglepoint attribute) (TorsiondriveOptimization attribute) preload_cache() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) preoptimization (GridoptimizationKeywords attribute) (GridoptimizationRecord property) pretty_print_request() (in module qcportal.client_base) pretty_print_response() (in module qcportal.client_base) print_datasets_table() (PortalClient method) print_status() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) priority (DatasetRecordModifyBody attribute) (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (ManybodyAddBody attribute) (NEBAddBody attribute) (OptimizationAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordModifyBody attribute) (RecordService attribute) (RecordTask attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute) PriorityEnum (class in qcportal.record_models) process_chunk_iterable() (in module qcportal.utils) process_iterable() (in module qcportal.utils) processing (ExternalFileStatusEnum attribute)

program (GridoptimizationQueryFilters attribute) (GridoptimizationSpecification attribute) (ManybodyQueryFilters attribute) (ManybodySpecification attribute) (NEBQueryFilters attribute) (NEBSpecification attribute) (OptimizationQueryFilters attribute) (OptimizationSpecification attribute) (QCSpecification attribute) (ReactionQueryFilters attribute) (ReactionSpecification attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveSpecification attribute), [1] programs (ComputeManager attribute) (ManagerActivationBody attribute) progress (InternalJob attribute) progress_description (InternalJob attribute) project (LSFExecutorConfig attribute) propagate_client() (BaseDataset method) (BaseRecord method) (ComputeHistory method) (ComputeManager method) (GridoptimizationDataset method) (GridoptimizationRecord method) (ManybodyDataset method) (ManybodyRecord method) (NativeFile method) (NEBDataset method) (NEBRecord method) (OptimizationDataset method) (OptimizationRecord method) (OutputStore method) (ReactionDataset method) (ReactionRecord method) (SinglepointDataset method) (SinglepointRecord method) (TorsiondriveDataset method) (TorsiondriveRecord method), [1] (Wavefunction method) properties (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointDriver attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] protocols (ManybodySpecification attribute) (OptimizationSpecification attribute) (QCSpecification attribute) provenance (BaseDataset attribute) (BaseRecord property) (ComputeHistory attribute) (DatasetAddBody attribute) (DatasetAttachment attribute) (DatasetCreateViewBody attribute) (DatasetModifyMetadata attribute) (ExternalFile attribute) (GenericTaskResult attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord property) (ManybodyDataset attribute) (ManybodyRecord property) (NEBDataset attribute) (NEBRecord property) (OptimizationDataset attribute) (OptimizationRecord property) (ReactionDataset attribute) (ReactionRecord property) (SinglepointDataset attribute) (SinglepointRecord property) (TorsiondriveDataset attribute) (TorsiondriveRecord property), [1]

Q

qc_basis (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (TorsiondriveQueryFilters attribute) qc_method (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (TorsiondriveQueryFilters attribute) qc_program (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (TorsiondriveQueryFilters attribute) qc_specification (OptimizationSpecification attribute) qcfractal_version (ErrorLogEntry attribute) qcportal.auth.models module qcportal.base_models module qcportal.cache module qcportal.client module qcportal.client_base module qcportal.compression module qcportal.dataset_models module qcportal.exceptions module qcportal.external_files.models module qcportal.generic_result module qcportal.gridoptimization.dataset_models module qcportal.gridoptimization.record_models module qcportal.internal_jobs.models module qcportal.manager_client module qcportal.managers.models module qcportal.manybody.dataset_models module qcportal.manybody.record_models module

qcportal.metadata_models module qcportal.molecules.models module qcportal.neb.dataset_models module qcportal.neb.record_models module qcportal.optimization.dataset_models module qcportal.optimization.record_models module qcportal.reaction.dataset_models module qcportal.reaction.record_models module qcportal.record_models module qcportal.serialization module qcportal.serverinfo.models module qcportal.singlepoint.dataset_models module qcportal.singlepoint.record_models module qcportal.torsiondrive.dataset_models module qcportal.torsiondrive.record_models module qcportal.utils module query_access_log() (PortalClient method) query_access_summary() (PortalClient method) query_dataset_records() (PortalClient method) query_error_log() (PortalClient method) query_gridoptimizations() (PortalClient method) query_internal_jobs() (PortalClient method) query_managers() (PortalClient method) query_manybodys() (PortalClient method) query_molecules() (PortalClient method) query_nebs() (PortalClient method) query_optimizations() (PortalClient method) query_reactions() (PortalClient method) query_records() (PortalClient method) query_singlepoints() (PortalClient method) query_torsiondrives() (PortalClient method) QueryIteratorBase (class in qcportal.base_models) queue (LSFExecutorConfig attribute) (TorqueExecutorConfig attribute) queue_tags (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute)

R

read_dataset_metadata() (in module qcportal.cache) record (GridoptimizationDatasetRecordItem attribute) (ManybodyDatasetRecordItem attribute) (NEBDatasetRecordItem attribute) (OptimizationDatasetRecordItem attribute) (ReactionDatasetRecordItem attribute) (SinglepointDatasetRecordItem attribute) (TorsiondriveDatasetRecordItem attribute) record_count (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) record_from_dict() (in module qcportal.record_models) record_id (ComputeHistory attribute) (DatasetQueryRecords attribute) (GridoptimizationDatasetRecordItem attribute) (GridoptimizationQueryFilters attribute) (ManybodyDatasetRecordItem attribute) (ManybodyQueryFilters attribute) (NEBDatasetRecordItem attribute) (NEBQueryFilters attribute) (OptimizationDatasetRecordItem attribute) (OptimizationQueryFilters attribute) (ReactionDatasetRecordItem attribute) (ReactionQueryFilters attribute) (RecordComment attribute) (RecordQueryFilters attribute) (RecordService attribute) (RecordTask attribute) (ServiceDependency attribute) (SinglepointDatasetRecordItem attribute) (SinglepointQueryFilters attribute) (TorsiondriveDatasetRecordItem attribute) (TorsiondriveQueryFilters attribute) record_ids (RecordDeleteBody attribute) (RecordModifyBody attribute) (RecordRevertBody attribute) record_type (BaseRecord attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute), [1] RecordCache (class in qcportal.cache) RecordQueryIterator (class in qcportal.record_models) records_from_dicts() (in module qcportal.record_models) RecordStatusEnum (class in qcportal.record_models) recursive_normalizer() (in module qcportal.utils) refresh() (InternalJob method) refresh_cache() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) rejected (ComputeManager attribute)

rejected_ids (TaskReturnMetadata property) rejected_info (TaskReturnMetadata attribute) relative (StepTypeEnum attribute) remove_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) rename_entries() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) rename_entry() (DatasetCache method) rename_specification() (BaseDataset method) (DatasetCache method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) repeat_delay (InternalJob attribute) request_body (ErrorLogEntry attribute) request_by_nodes (LSFExecutorConfig attribute) request_bytes (AccessLogEntry attribute) request_duration (AccessLogEntry attribute) request_duration_info (AccessLogSummaryEntry attribute) request_headers (ErrorLogEntry attribute) request_path (ErrorLogEntry attribute) required_programs (RecordTask attribute) required_spec() (ReactionSpecification class method) reset() (AccessLogQueryIterator method) (ErrorLogQueryIterator method) (InternalJobQueryIterator method) (ManagerQueryIterator method) (MoleculeQueryIterator method) (QueryIteratorBase method) (RecordQueryIterator method) reset_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) Resource (PolicyStatement attribute) response_bytes (AccessLogEntry attribute) response_bytes_info (AccessLogSummaryEntry attribute) result (InternalJob attribute) (NEBRecord property) results (GenericTaskResult attribute) return_finished() (ManagerClient method) return_result (SinglepointRecord property) return_total_data (ManybodyKeywords attribute) revert_status (DatasetRecordRevertBody attribute) (RecordRevertBody attribute) role (UserInfo attribute) rolename (RoleInfo attribute) runner_hostname (InternalJob attribute) (InternalJobQueryFilters attribute) runner_uuid (InternalJob attribute) running (InternalJobStatusEnum attribute) (RecordStatusEnum attribute)

S

save_file() (NativeFile method) scans (GridoptimizationKeywords attribute) ScanTypeEnum (class in qcportal.gridoptimization.record_models) scheduled_after (InternalJobQueryFilters attribute) scheduled_before (InternalJobQueryFilters attribute) scheduled_date (InternalJob attribute) scheduler_options (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) schema_name (GenericTaskResult attribute) scratch_directory (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) seconds_to_hms() (in module qcportal.utils) SecurityNotEnabledError serial_group (InternalJob attribute) serialize() (GenericTaskResult method) (in module qcportal.serialization) serialize_key() (in module qcportal.gridoptimization.record_models) (in module qcportal.torsiondrive.record_models) service (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] service_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] service_state (RecordService attribute) set_default_priority() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_default_tag() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_description() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_group() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_metadata() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_motd() (PortalClient method) set_name() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_provenance() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_tagline() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_tags() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_visibility() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) sha256sum (DatasetAttachment attribute) (ExternalFile attribute) singlepoint_id (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (NEBSinglepoint attribute) (ReactionComponent attribute) (ReactionComponentMeta attribute) singlepoint_record (ManybodyCluster attribute) (ReactionComponent attribute) singlepoint_specification (NEBSpecification attribute) (ReactionSpecification attribute) SinglepointDriver (class in qcportal.singlepoint.record_models) singlepoints (NEBRecord property) singlepoints_ (NEBRecord attribute) soft_delete (RecordDeleteBody attribute) sort_fields() (DeleteMetadata class method) (InsertMetadata class method) (TaskReturnMetadata class method) (UpdateMetadata class method) source_dataset_id (DatasetCloneBody attribute) (DatasetCopyFromBody attribute) specification (GridoptimizationAddBody attribute) (GridoptimizationDatasetSpecification attribute) (GridoptimizationRecord attribute) (ManybodyAddBody attribute) (ManybodyDatasetSpecification attribute) (ManybodyRecord attribute) (NEBAddBody attribute) (NEBDatasetSpecification attribute) (NEBRecord attribute) (OptimizationAddBody attribute) (OptimizationDatasetSpecification attribute) (OptimizationRecord attribute) (ReactionAddBody attribute) (ReactionDatasetSpecification attribute) (ReactionRecord attribute) (SinglepointAddBody attribute) (SinglepointDatasetSpecification attribute) (SinglepointRecord attribute) (TorsiondriveAddBody attribute) (TorsiondriveDatasetSpecification attribute) (TorsiondriveRecord attribute), [1]

specification_exists() (DatasetCache method) specification_name (GridoptimizationDatasetRecordItem attribute) (ManybodyDatasetRecordItem attribute) (NEBDatasetRecordItem attribute) (OptimizationDatasetRecordItem attribute) (ReactionDatasetRecordItem attribute) (SinglepointDatasetEntriesFrom attribute) (SinglepointDatasetRecordItem attribute) (TorsiondriveDatasetRecordItem attribute) specification_names (BaseDataset property) (DatasetCopyFromBody attribute) (DatasetFetchRecordsBody attribute) (DatasetRecordModifyBody attribute) (DatasetRecordRevertBody attribute) (DatasetRemoveRecordsBody attribute) (DatasetSubmitBody attribute) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) specifications (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) spring_constant (NEBKeywords attribute) spring_type (NEBKeywords attribute) start() (FractalSnowflake method) started_date (InternalJob attribute) starting_grid (GridoptimizationRecord attribute) starting_molecule (GridoptimizationRecord property) starting_molecule_ (GridoptimizationRecord attribute) starting_molecule_id (GridoptimizationRecord attribute) Statement (PermissionsPolicy attribute) status (BaseRecord attribute) (ComputeHistory attribute) (ComputeManager attribute) (DatasetAttachment attribute) (DatasetCreateViewBody attribute) (DatasetFetchRecordsBody attribute) (DatasetGetInternalJobParams attribute) (DatasetRecordModifyBody attribute) (ExternalFile attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (InternalJob attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ManagerUpdateBody attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordModifyBody attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute), [1] status() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) status_table() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) stderr (BaseRecord property) (ComputeHistory property) (GenericTaskResult attribute) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (OutputTypeEnum attribute) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] stdout (BaseRecord property) (ComputeHistory property) (GenericTaskResult attribute) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (OutputTypeEnum attribute) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1] step_type (ScanDimension attribute) steps (ScanDimension attribute) StepTypeEnum (class in qcportal.gridoptimization.record_models) stoichiometries (ReactionAddBody attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) stop() (FractalSnowflake method) subdivision (AccessLogEntry attribute) (GroupByEnum attribute) submit() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) success (DeleteMetadata property) (GenericTaskResult attribute) (InsertCountsMetadata property) (InsertMetadata property) (TaskReturnMetadata property) (UpdateMetadata property) successes (ComputeManager attribute) sync_to_cache() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (ReactionRecord method) (SinglepointRecord method) (TorsiondriveRecord method), [1]

T

tag (DatasetRecordModifyBody attribute) (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (ManybodyAddBody attribute) (NEBAddBody attribute) (OptimizationAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordModifyBody attribute) (RecordService attribute) (RecordTask attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute) tagline (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) tags (BaseDataset attribute) (ComputeManager attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManagerActivationBody attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) task (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (SinglepointRecord property) (TorsiondriveRecord property), [1]

task_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute), [1] TaskReturnMetadata (class in qcportal.metadata_models) theory_level (ContributedValues attribute) theory_level_details (ContributedValues attribute) timestamp (AccessLogEntry attribute) (RecordComment attribute) to_acs() (Citation method) to_qcschema_result() (OptimizationRecord method) (SinglepointRecord method) TorsiondriveRecord (class in qcportal.torsiondrive) TorsiondriveSpecification (class in qcportal.torsiondrive) total_cpu_hours (ComputeManager attribute) (ManagerUpdateBody attribute) total_energy (ReactionRecord attribute) trajectory (OptimizationRecord property) trajectory_element() (OptimizationRecord method) trajectory_ids_ (OptimizationRecord attribute) ts (NEBOptimization attribute) ts_hessian (NEBRecord property) ts_optimization (NEBRecord property) type (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (ScanDimension attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute)

U

uncancel_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) undelete_records() (PortalClient method) uninvalidate_records() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (PortalClient method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) units (ContributedValues attribute) update_dataset_records() (DatasetCache method) update_entries() (DatasetCache method) update_metadata() (DatasetCache method) (RecordCache method) update_nested_dict() (in module qcportal.utils) update_records() (DatasetCache method) (RecordCache method)

update_specifications() (DatasetCache method) updated_idx (UpdateMetadata attribute) UpdateMetadata (class in qcportal.metadata_models) url (Citation attribute) use_view_cache() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) user (AccessLogEntry attribute) (AccessLogQueryFilters attribute) (ErrorLogEntry attribute) (ErrorLogQueryFilters attribute) (GroupByEnum attribute) (InternalJob attribute) (InternalJobQueryFilters attribute) user_agent (AccessLogEntry attribute) UserManagementError username (ComputeManager attribute) (ManagerActivationBody attribute) (RecordComment attribute) (UserInfo attribute) UserReportableError uuid (ManagerName attribute)

V

vacuum() (PortalCache method) validate_input() (SinglepointDatasetEntriesFrom class method) validate_list_to_single() (in module qcportal.base_models) validate_lists() (AccessLogQueryFilters class method) (AccessLogSummaryFilters class method) (DatasetDeleteParams class method) (ErrorLogQueryFilters class method) (GridoptimizationQueryFilters class method) (InternalJobQueryFilters class method) (ManagerQueryFilters class method) (ManybodyQueryFilters class method) (MoleculeQueryFilters class method) (NEBQueryFilters class method) (OptimizationQueryFilters class method) (QueryModelBase class method) (QueryProjModelBase class method) (ReactionQueryFilters class method) (RecordQueryFilters class method) (SinglepointQueryFilters class method) (TorsiondriveQueryFilters class method)

validate_programs() (ManagerActivationBody class method) validate_tags() (ManagerActivationBody class method) values (ContributedValues attribute) values_structure (ContributedValues attribute) view (DatasetAttachmentType attribute) visibility (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) vmfc (BSSECorrectionEnum attribute)

W

wait_for_api() (FractalSnowflake method) waiting (InternalJobStatusEnum attribute) (RecordStatusEnum attribute) walltime (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) walltime_must_be_str() (LSFExecutorConfig class method) (SlurmExecutorConfig class method) (TorqueExecutorConfig class method) watch() (InternalJob method) wavefunction (SinglepointRecord property) wavefunction_ (SinglepointRecord attribute) with_traceback() (AlreadyExistsError method) (AuthenticationFailure method) (AuthorizationFailure method) (ComputeManagerError method) (CorruptDataError method) (InconsistentUpdateError method) (InvalidArgumentsError method) (InvalidGroupnameError method) (InvalidPasswordError method) (InvalidRolenameError method) (InvalidUpdateError method) (InvalidUsernameError method) (LimitExceededError method) (MissingDataError method) (PortalRequestError method) (SecurityNotEnabledError method) (UserManagementError method) (UserReportableError method)

worker_init (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) workers_per_node (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) writeback_record() (DatasetCache method) (RecordCache method)

Z

zstd (CompressionEnum attribute)