Index

_

__init__() (AccessLogQueryIterator method) (AlreadyExistsError method) (AuthenticationFailure method) (AuthorizationFailure method) (AuthTypeEnum method) (BaseDataset method) (BaseRecord method) (BSSECorrectionEnum method) (CompressionEnum method) (ComputeManagerError method) (CorruptDataError method) (DatasetAttachmentType method) (DatasetCache method) (ErrorLogQueryIterator method) (ExternalFileStatusEnum method) (ExternalFileTypeEnum method) (FractalSnowflake method) (GridoptimizationDataset method) (GridoptimizationRecord method) (GroupByEnum method) (InconsistentUpdateError method) (InternalJob method) (InternalJobQueryIterator method) (InternalJobStatusEnum method) (InvalidArgumentsError method) (InvalidGroupnameError method) (InvalidPasswordError method) (InvalidRolenameError method) (InvalidUpdateError method) (InvalidUsernameError method) (LimitExceededError method) (ManagerClient method) (ManagerQueryIterator method) (ManagerStatusEnum method) (ManybodyDataset method) (ManybodyRecord method) (MissingDataError method) (MoleculeQueryIterator method) (NativeFilesProtocolEnum method) (NEBDataset method) (NEBRecord method) (NoClientError method) (OptimizationDataset method) (OptimizationRecord method) (OutputTypeEnum method) (PortalCache method) (PortalClient method) (PortalClientBase method) (PortalRequestError method) (PriorityEnum method) (Project method) (ProjectAttachmentType method) (QueryIteratorBase method) (ReactionDataset method) (ReactionRecord method) (RecordCache method) (RecordQueryIterator method) (RecordStatusEnum method) (ScanTypeEnum method) (SecurityNotEnabledError method) (ServiceSubtaskRecord method) (SingleFileRequiredError method) (SinglepointDataset method) (SinglepointDriver method) (SinglepointRecord method) (StepTypeEnum method) (TorsiondriveDataset method) (TorsiondriveRecord method) (TrajectoryProtocolEnum method) (UserManagementError method) (UserReportableError method) (WavefunctionProtocolEnum method)

__new__() (FractalConfig class method)

A

absolute (StepTypeEnum attribute) accepted_ids (TaskReturnMetadata attribute) access_key_id (S3Config attribute) access_log_keep (FractalConfig attribute) AccessLogEntry (class in qcportal.serverinfo.models) AccessLogQueryFilters (class in qcportal.serverinfo.models) AccessLogQueryIterator (class in qcportal.serverinfo.models) AccessLogSummary (class in qcportal.serverinfo.models) AccessLogSummaryEntry (class in qcportal.serverinfo.models) AccessLogSummaryFilters (class in qcportal.serverinfo.models) account (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) acs_citation (Citation 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) (Project method) add_entries() (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) add_entries_from() (SinglepointDataset method) (TorsiondriveDataset 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 (APILimitConfig attribute) 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) (NoClientError method) (PortalRequestError method) (SecurityNotEnabledError method) (SingleFileRequiredError method) (UserManagementError method) (UserReportableError method) add_optimizations() (PortalClient method) add_project() (PortalClient method) add_reactions() (PortalClient method) add_record() (Project method) add_records (APILimitConfig attribute) 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) all (NativeFilesProtocolEnum attribute) (TrajectoryProtocolEnum attribute) (WavefunctionProtocolEnum attribute) allow_unauthenticated_read (FractalConfig attribute) allows() (ErrorCorrectionProtocol method) AlreadyExistsError angle (ScanTypeEnum attribute) api (FractalConfig attribute) api_limits (FractalConfig attribute) APILimitConfig (class in qcfractal.config) apply_jitter() (in module qcportal.utils) apptainer (PackageEnvironmentSettings attribute) 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) (NoClientError attribute) (PortalRequestError attribute) (SecurityNotEnabledError attribute) (SingleFileRequiredError attribute) (UserManagementError attribute) (UserReportableError attribute) as_service (TorsiondriveAddBody attribute) (TorsiondriveInput attribute) (TorsiondriveMultiInput 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) (Project method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) attachment_type (DatasetAttachment attribute) (ProjectAttachment attribute) (ProjectAttachmentUploadBody attribute) attachments (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (Project property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) attachments_ (BaseDataset attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (Project 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_create_buckets (S3Config attribute) auto_fetch_missing (BaseDataset attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) auto_reset (FractalConfig attribute) AutoResetConfig (class in qcfractal.config) available (ExternalFileStatusEnum attribute) average_force (NEBKeywords attribute) await_results() (FractalSnowflake method)

B

background_add_entries() (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) background_submit() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) base_folder (DatabaseConfig attribute) (FractalConfig attribute) BaseDataset (class in qcportal.dataset_models) BaseRecord (class in qcportal.record_models)

basis (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (Model attribute) (QCSpecification attribute) (SinglepointQueryFilters attribute) before (AccessLogQueryFilters attribute) (AccessLogSummaryFilters attribute) (DeleteBeforeDateBody attribute) (ErrorLogQueryFilters attribute) bibtex (Citation attribute) bind_address (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) bsse_correction (ManybodySpecification attribute) BSSECorrectionEnum (class in qcportal.manybody.record_models) bsub_redirection (LSFExecutorConfig attribute) bucket_map (S3Config 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 method) (InsertMetadata method) (UpdateMetadata method) check_indices() (ScanDimension method) check_lower_type_step_type() (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) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) children_status (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) chunk_iterable() (in module qcportal.utils) chunk_iterable_time() (in module qcportal.utils) Citation (class in qcportal.dataset_models) 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) cluster_records_ (ManybodyRecord 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) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) comments_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) CommonBulkGetBody (class in qcportal.base_models) CommonBulkGetNamesBody (class in qcportal.base_models) compare_base_records() (in module qcportal.record_models) compare_gridoptimization_records() (in module qcportal.gridoptimization.record_models) compare_manybody_records() (in module qcportal.manybody.record_models) compare_neb_records() (in module qcportal.neb.record_models) compare_optimization_records() (in module qcportal.optimization.record_models) compare_reaction_records() (in module qcportal.reaction.record_models) compare_singlepoint_records() (in module qcportal.singlepoint.record_models) compare_torsiondrive_records() (in module qcportal.torsiondrive.record_models) compile_values() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) complete (InternalJobStatusEnum attribute) (RecordStatusEnum attribute) component_records_ (ReactionRecord 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) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) compute_history_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) compute_lost (AutoResetConfig attribute) compute_priority (DatasetRecordModifyBody attribute) (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (ManybodyAddBody attribute) (NEBAddBody attribute) (OptimizationAddBody attribute) (ProjectRecordAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordModifyBody attribute) (RecordService attribute) (RecordTask attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute) compute_tag (DatasetRecordModifyBody attribute) (DatasetSubmitBody attribute) (GridoptimizationAddBody attribute) (ManagerQueryAvailableFilters attribute) (ManybodyAddBody attribute) (NEBAddBody attribute) (OptimizationAddBody attribute) (ProjectRecordAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordModifyBody attribute) (RecordService attribute) (RecordTask attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute)

compute_tags (ComputeManager attribute) (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (ManagerActivationBody attribute) (SlurmExecutorConfig attribute) (TaskClaimBody attribute) (TorqueExecutorConfig attribute) computed_properties (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) ComputeHistory (class in qcportal.record_models) ComputeManager (class in qcportal.managers.models) ComputeManagerError conda (PackageEnvironmentSettings attribute) 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) ContributedValues (class in qcportal.dataset_models) 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 (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) CorruptDataError cors (FractalConfig attribute) CORSconfig (class in qcfractal.config) count (AccessLogSummaryEntry attribute) country (GroupByEnum attribute) country_code (AccessLogEntry attribute) cp (BSSECorrectionEnum attribute) cpu_hours (ServerStatsEntry 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) (ProjectAttachment attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) creator (Provenance attribute) creator_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) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute) 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) data_directory (DatabaseConfig attribute) database (FractalConfig attribute) database_name (DatabaseConfig attribute) database_size (ServerStatsEntry attribute) database_uri (DatabaseConfig property) DatabaseConfig (class in qcfractal.config) dataset_attachment (ExternalFileTypeEnum attribute) (S3BucketMap 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) (ProjectDatasetMetadata attribute) (ProjectLinkDatasetBody attribute) (ProjectQueryDatasets attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointDatasetEntriesFrom attribute) (SinglepointQueryFilters attribute) (TorsiondriveDatasetEntriesFrom attribute) (TorsiondriveQueryFilters attribute) dataset_ids (ProjectUnlinkDatasetsBody attribute) dataset_metadata (Project property) dataset_name (DatasetQueryModel attribute) (SinglepointDatasetEntriesFrom attribute) (TorsiondriveDatasetEntriesFrom attribute) dataset_record_exists() (DatasetCache method) dataset_type (BaseDataset attribute) (DatasetQueryModel attribute) (DatasetQueryRecords attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (ProjectDatasetAddBody attribute) (ProjectDatasetMetadata attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (SinglepointDatasetEntriesFrom attribute) (TorsiondriveDataset attribute) (TorsiondriveDatasetEntriesFrom attribute) DatasetAddBody (class in qcportal.dataset_models) DatasetAttachment (class in qcportal.dataset_models) DatasetAttachmentType (class in qcportal.dataset_models) DatasetCache (class in qcportal.cache) DatasetCloneBody (class in qcportal.dataset_models) DatasetCopyFromBody (class in qcportal.dataset_models) DatasetCreateViewBody (class in qcportal.dataset_models) DatasetDeleteEntryBody (class in qcportal.dataset_models) DatasetDeleteParams (class in qcportal.dataset_models) DatasetDeleteSpecificationBody (class in qcportal.dataset_models) DatasetDeleteStrBody (class in qcportal.dataset_models) DatasetFetchEntryBody (class in qcportal.dataset_models) DatasetFetchRecordsBody (class in qcportal.dataset_models) DatasetFetchSpecificationBody (class in qcportal.dataset_models) DatasetGetInternalJobParams (class in qcportal.dataset_models) DatasetModifyEntryBody (class in qcportal.dataset_models) DatasetModifyMetadata (class in qcportal.dataset_models) DatasetQueryModel (class in qcportal.dataset_models) DatasetQueryRecords (class in qcportal.dataset_models) DatasetRecordModifyBody (class in qcportal.dataset_models) DatasetRecordRevertBody (class in qcportal.dataset_models) DatasetRemoveRecordsBody (class in qcportal.dataset_models) DatasetSubmitBody (class in qcportal.dataset_models) date (ServerStatsEntry attribute) day (GroupByEnum attribute) deactivate() (ManagerClient method) decompress() (in module qcportal.compression) decompress_from_cache() (in module qcportal.cache) default_compute_priority (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (Project attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) default_compute_tag (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (Project attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) default_policy (ErrorCorrectionProtocol attribute) default_priority (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) default_tag (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) deferred (SinglepointDriver attribute) delete_access_log() (PortalClient method) delete_attachment() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (Project method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) delete_children (RecordDeleteBody attribute) delete_dataset() (PortalClient method) delete_dataset_record() (DatasetCache method)

delete_dataset_records (ProjectDeleteParams attribute) (ProjectUnlinkDatasetsBody attribute) delete_dataset_records() (DatasetCache method) delete_datasets (ProjectDeleteParams attribute) (ProjectUnlinkDatasetsBody attribute) 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_project() (PortalClient method) delete_record() (DatasetCache method) (RecordCache method) delete_records (DatasetDeleteEntryBody attribute) (DatasetDeleteParams attribute) (DatasetDeleteSpecificationBody attribute) (DatasetDeleteStrBody attribute) (DatasetRemoveRecordsBody attribute) (ProjectDeleteParams attribute) (ProjectUnlinkRecordsBody attribute) delete_records() (DatasetCache method) (PortalClient method) (RecordCache 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) DeleteBeforeDateBody (class in qcportal.serverinfo.models) deleted (RecordStatusEnum attribute) deleted_idx (DeleteMetadata attribute) DeleteMetadata (class in qcportal.metadata_models) dependencies (RecordService attribute) description (BaseDataset attribute) (BaseRecord attribute) (DatasetAddBody attribute) (DatasetAttachment attribute) (DatasetCreateViewBody attribute) (DatasetModifyMetadata attribute) (ExternalFile attribute) (ExternalFileUploadBase attribute) (GridoptimizationDataset attribute) (GridoptimizationDatasetSpecification attribute) (GridoptimizationRecord attribute) (GroupInfo attribute) (ManybodyDataset attribute) (ManybodyDatasetSpecification attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBDatasetSpecification attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationDatasetSpecification attribute) (OptimizationRecord attribute) (Project attribute) (ProjectAddBody attribute) (ProjectAttachment attribute) (ProjectAttachmentUploadBody attribute) (ProjectDatasetAddBody attribute) (ProjectDatasetMetadata attribute) (ProjectLinkDatasetBody attribute) (ProjectLinkRecordBody attribute) (ProjectRecordAddBody attribute) (ProjectRecordImportBody attribute) (ProjectRecordMetadata attribute) (ReactionDataset attribute) (ReactionDatasetSpecification attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointDatasetSpecification attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveDatasetSpecification attribute) (TorsiondriveRecord 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) dihedral (ScanTypeEnum attribute) dihedral_ranges (TorsiondriveKeywords attribute) dihedrals (TorsiondriveKeywords attribute) distance (ScanTypeEnum attribute) doi (Citation attribute) (ContributedValues attribute) download() (DatasetAttachment method) (ExternalFile method) (ProjectAttachment method) 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) dummy (MoleculeUploadOptions attribute) dump_database() (FractalSnowflake method) duration (InternalJob property) duration_str (InternalJob property) duration_to_seconds() (in module qcportal.utils)

E

echo_sql (DatabaseConfig attribute) email (UserInfo attribute) enable_security (FractalConfig attribute) enabled (AutoResetConfig attribute) (CORSconfig attribute) (S3Config attribute) (UserInfo attribute) encoding (ManagerClient property) (PortalClient property) (PortalClientBase property) ended_date (InternalJob attribute) endpoint_url (S3Config 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 (ExecutorConfig attribute) (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) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) error_correction (SinglepointProtocols attribute) 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) ErrorCorrectionProtocol (class in qcportal.singlepoint.record_models) ErrorLogEntry (class in qcportal.serverinfo.models) ErrorLogQueryFilters (class in qcportal.serverinfo.models) 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) (ProjectQueryModel attribute) (ProjURLParameters attribute) (QueryProjModelBase attribute) exclusive (SlurmExecutorConfig attribute) ExecutorConfig (class in qcfractalcompute.config) existing_idx (InsertMetadata attribute) existing_ok (DatasetAddBody attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) external_url (ContributedValues attribute) ExternalFile (class in qcportal.external_files.models) ExternalFileStatusEnum (class in qcportal.external_files.models) ExternalFileTypeEnum (class in qcportal.external_files.models) ExternalFileUploadBase (class in qcportal.external_files.models) extra_executor_options (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) extra_flask_options (WebAPIConfig attribute) extra_waitress_options (WebAPIConfig attribute) extras (BaseDataset attribute) (BaseRecord attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GenericTaskResult attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord attribute) (ManybodyDataset attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationRecord attribute) (Project attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) (ReactionDataset attribute) (ReactionRecord attribute) (ServiceDependency attribute) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveRecord attribute)

F

failures (ComputeManager attribute) fetch_all() (ComputeHistory method) (NativeFile method) fetch_attachments() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (Project method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_children() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (ReactionRecord method) (ServiceSubtaskRecord method) (SinglepointRecord method) (TorsiondriveRecord method) fetch_children_multi() (BaseRecord class method) (GridoptimizationRecord class method) (ManybodyRecord class method) (NEBRecord class method) (OptimizationRecord class method) (ReactionRecord class method) (ServiceSubtaskRecord class method) (SinglepointRecord class method) (TorsiondriveRecord class method) fetch_contributed_values() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) fetch_dataset_metadata() (Project 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_record_metadata() (Project 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) (ExternalFileUploadBase attribute) (ProjectAttachment attribute) (ProjectAttachmentUploadBody attribute) file_size (DatasetAttachment attribute) (ExternalFile attribute) (ProjectAttachment attribute) file_type (DatasetAttachment attribute) (ExternalFile attribute) (ProjectAttachment attribute) final (TrajectoryProtocolEnum attribute) final_chain (NEBRecord property) final_energies (GridoptimizationRecord property) (TorsiondriveRecord property) 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) (ProjectRecordAddBody attribute) (ReactionAddBody attribute) (RecordAddBodyBase attribute) (RecordService attribute) (SinglepointAddBody attribute) (TorsiondriveAddBody attribute) force_qcspec() (OptimizationSpecification class method) FractalConfig (class in qcfractal.config) 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) from_insert_metadata() (InsertCountsMetadata static method) full_uri (AccessLogEntry attribute) (DatabaseConfig attribute) fullname (ManagerName property) (UserInfo attribute) function (InternalJob attribute) (RecordTask attribute) (ServiceSubtaskRecord attribute) function_kwargs (RecordTask property) (ServiceSubtaskRecord attribute) function_kwargs_compressed (RecordTask attribute)

G

GenericTaskResult (class in qcportal.generic_result) geoip2_dir (FractalConfig attribute) geoip2_filename (FractalConfig attribute) get_access_logs (APILimitConfig attribute) get_all_specifications() (DatasetCache method) get_cache_dict() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (ReactionRecord method) (ServiceSubtaskRecord method) (SinglepointRecord method) (TorsiondriveRecord method) get_cache_path() (PortalCache method) get_cache_uri() (PortalCache method) get_compressed_ext() (in module qcportal.compression) get_dataset() (PortalClient method) (Project 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_entries (APILimitConfig attribute) get_dataset_record() (DatasetCache method) get_dataset_record_info() (DatasetCache method) get_dataset_records() (DatasetCache method) get_dataset_status_by_id() (PortalClient method) get_direct_url() (DatasetAttachment method) (ExternalFile method) (ProjectAttachment 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_error_logs (APILimitConfig attribute) get_existing_dataset_records() (DatasetCache method) get_existing_records() (DatasetCache method) (RecordCache method) get_external_file_direct_link() (PortalClient 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_internal_jobs (APILimitConfig attribute) get_managers (APILimitConfig attribute) get_managers() (PortalClient method) get_manybodys() (PortalClient method) get_metadata() (DatasetCache method) get_molecules (APILimitConfig attribute) get_molecules() (PortalClient method) get_motd() (PortalClient method) get_nebs() (PortalClient method) get_optimizations() (PortalClient method) get_output() (ComputeHistory method) get_project() (PortalClient method) get_project_by_id() (PortalClient 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) (Project method) (ReactionDataset method) (RecordCache method) (SinglepointDataset method) (TorsiondriveDataset method)

get_records (APILimitConfig attribute) get_records() (DatasetCache method) (PortalClient method) (RecordCache method) get_records_with_cache() (in module qcportal.cache) get_server_information() (ManagerClient method) (PortalClient method) (PortalClientBase method) get_server_openapi_spec() (PortalClient method) get_server_stats() (PortalClient 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) (ServiceSubtaskRecord class method) (SinglepointDataset class method) (SinglepointRecord class method) (TorsiondriveDataset class method) (TorsiondriveRecord class method) 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) (ServiceSubtaskRecord method) (SinglepointRecord method) (TorsiondriveRecord method) gradient (SinglepointDriver attribute) grid_spacing (TorsiondriveKeywords attribute) GridoptimizationAddBody (class in qcportal.gridoptimization.record_models) GridoptimizationDataset (class in qcportal.gridoptimization.dataset_models) GridoptimizationDatasetEntry (class in qcportal.gridoptimization.dataset_models) GridoptimizationDatasetNewEntry (class in qcportal.gridoptimization.dataset_models) GridoptimizationDatasetRecordItem (class in qcportal.gridoptimization.dataset_models) GridoptimizationDatasetSpecification (class in qcportal.gridoptimization.dataset_models) GridoptimizationInput (class in qcportal.gridoptimization.record_models) GridoptimizationKeywords (class in qcportal.gridoptimization.record_models) GridoptimizationMultiInput (class in qcportal.gridoptimization.record_models) GridoptimizationOptimization (class in qcportal.gridoptimization.record_models) GridoptimizationQueryFilters (class in qcportal.gridoptimization.record_models) GridoptimizationRecord (class in qcportal.gridoptimization.record_models) GridoptimizationSpecification (class in qcportal.gridoptimization.record_models) group (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) group_by (AccessLogSummaryFilters attribute) GroupByEnum (class in qcportal.serverinfo.models) GroupInfo (class in qcportal.auth.models) groupname (GroupInfo attribute) groups (UserInfo attribute)

H

hash_dict() (in module qcportal.utils) headers (CORSconfig attribute) heartbeat() (ManagerClient method) heartbeat_frequency (FractalConfig attribute) heartbeat_frequency_jitter (FractalConfig attribute) heartbeat_max_missed (FractalConfig attribute) hessian (SinglepointDriver attribute) hide_internal_errors (FractalConfig attribute) high (PriorityEnum attribute) history_manager_name (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute)

homepage_directory (FractalConfig attribute) homepage_redirect_url (FractalConfig attribute) host (DatabaseConfig attribute) (WebAPIConfig 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) (Project attribute) (ProjectAttachment attribute) (ReactionDataset attribute) (ReactionRecord attribute) (RecordComment attribute) (RecordService attribute) (RecordTask attribute) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveRecord attribute) (UserInfo attribute) identifiers (MoleculeModifyBody attribute) (MoleculeQueryFilters attribute) ids (CommonBulkGetBody attribute) images (NEBKeywords attribute) import_record() (Project method) inactive (ManagerStatusEnum attribute) include (AccessLogQueryFilters attribute) (CommonBulkGetBody attribute) (CommonBulkGetNamesBody attribute) (DatasetCreateViewBody attribute) (DatasetQueryModel attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ProjectQueryModel attribute) (ProjURLParameters attribute) (QueryProjModelBase attribute) include_children (DatasetCreateViewBody attribute) InconsistentUpdateError index (ContributedValues attribute) indices (ScanDimension attribute) initial_and_final (TrajectoryProtocolEnum attribute) initial_chain (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (NEBInput attribute) (NEBRecord property) initial_chain_ (NEBRecord attribute) initial_chain_molecule_ids_ (NEBRecord attribute) initial_chains (NEBAddBody attribute) (NEBMultiInput attribute) initial_molecule (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (GridoptimizationInput attribute) (GridoptimizationRecord property) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (ManybodyInput attribute) (ManybodyRecord property) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (OptimizationInput 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) (GridoptimizationMultiInput attribute) (ManybodyAddBody attribute) (ManybodyMultiInput attribute) (OptimizationAddBody attribute) (OptimizationMultiInput attribute) (TorsiondriveAddBody attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) (TorsiondriveInput attribute) (TorsiondriveMultiInput attribute) (TorsiondriveRecord property) initial_molecules_ (TorsiondriveRecord attribute) initial_molecules_ids_ (TorsiondriveRecord attribute) input (NativeFilesProtocolEnum attribute) InsertCountsMetadata (class in qcportal.metadata_models) inserted_idx (InsertMetadata attribute) InsertMetadata (class in qcportal.metadata_models) internal_job_keep (FractalConfig attribute) internal_job_processes (FractalConfig attribute) InternalJob (class in qcportal.internal_jobs.models) InternalJobQueryFilters (class in qcportal.internal_jobs.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) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) is_valid_groupname() (in module qcportal.auth.models) is_valid_password() (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) jwt_access_token_expires (WebAPIConfig attribute)

jwt_refresh_token_expires (WebAPIConfig attribute) jwt_secret_key (WebAPIConfig attribute)

K

key (GridoptimizationOptimization attribute) (TorsiondriveOptimization attribute) keywords (GridoptimizationSpecification attribute) (ManybodySpecification attribute) (NEBSpecification attribute) (OptimizationSpecification attribute) (QCSpecification attribute) (ReactionSpecification attribute) (SinglepointQueryFilters attribute) (TorsiondriveSpecification attribute)

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) (TaskClaimBody attribute) (TorsiondriveQueryFilters attribute) LimitExceededError link_dataset() (Project method) link_record() (Project method) 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_projects() (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) LocalExecutorConfig (class in qcfractalcompute.config) log_access (FractalConfig attribute) logfile (DatabaseConfig attribute) (FractalConfig attribute) loglevel (FractalConfig attribute) low (PriorityEnum attribute) LSFExecutorConfig (class in qcfractalcompute.config) lzma (CompressionEnum attribute)

M

maintenance_db (DatabaseConfig attribute) 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) (ServiceSubtaskRecord attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute) manager_tasks_claim (APILimitConfig attribute) manager_tasks_return (APILimitConfig attribute) manager_version (ComputeManager attribute) (ManagerActivationBody attribute) ManagerActivationBody (class in qcportal.managers.models) ManagerClient (class in qcportal.manager_client) ManagerName (class in qcportal.managers.models) ManagerQueryAvailableFilters (class in qcportal.managers.models) ManagerQueryFilters (class in qcportal.managers.models) ManagerQueryIterator (class in qcportal.managers.models) ManagerStatusEnum (class in qcportal.managers.models) ManagerUpdateBody (class in qcportal.managers.models) ManybodyAddBody (class in qcportal.manybody.record_models) ManybodyCluster (class in qcportal.manybody.record_models) ManybodyClusterMeta (class in qcportal.manybody.record_models) ManybodyDataset (class in qcportal.manybody.dataset_models) ManybodyDatasetEntry (class in qcportal.manybody.dataset_models) ManybodyDatasetNewEntry (class in qcportal.manybody.dataset_models) ManybodyDatasetRecordItem (class in qcportal.manybody.dataset_models) ManybodyDatasetSpecification (class in qcportal.manybody.dataset_models) ManybodyInput (class in qcportal.manybody.record_models) ManybodyKeywords (class in qcportal.manybody.record_models) ManybodyMultiInput (class in qcportal.manybody.record_models) ManybodyQueryFilters (class in qcportal.manybody.record_models) ManybodyRecord (class in qcportal.manybody.record_models) ManybodySpecification (class in qcportal.manybody.record_models) max_active_services (FractalConfig attribute) max_nodes (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) max_workers (LocalExecutorConfig attribute) maximum_cycle (NEBKeywords attribute) maximum_force (NEBKeywords attribute) maxmind_license_key (FractalConfig attribute) mc_level (ManybodyCluster attribute) (ManybodyClusterMeta attribute) memory_per_worker (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) merge() (InsertMetadata static method) metadata (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) method (AccessLogEntry attribute) (AccessLogQueryFilters attribute) (AccessLogSummaryEntry attribute) (Model attribute) (QCSpecification attribute) (SinglepointQueryFilters attribute) methods (CORSconfig attribute) minimum_optimizations (TorsiondriveRecord property) minimum_optimizations_ (TorsiondriveRecord attribute) missing_ok (CommonBulkGetBody attribute) (CommonBulkGetNamesBody attribute) (DatasetFetchEntryBody attribute) (DatasetFetchSpecificationBody attribute) MissingDataError Model (class in qcportal.singlepoint.record_models) model_post_init() (BaseDataset method) (BaseRecord method) (ComputeHistory method) (ComputeManager method) (DatasetAttachment method) (ExternalFile method) (GridoptimizationDataset method) (GridoptimizationRecord method) (InternalJob method) (ManybodyDataset method) (ManybodyRecord method) (NativeFile method) (NEBDataset method) (NEBRecord method) (OptimizationDataset method) (OptimizationRecord method) (OutputStore method) (Project method) (ProjectAttachment method) (ReactionDataset method) (ReactionRecord method) (ServiceSubtaskRecord method) (SinglepointDataset method) (SinglepointRecord method) (TorsiondriveDataset method) (TorsiondriveRecord method) (Wavefunction method)

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) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) 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_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.project_models qcportal.reaction.dataset_models qcportal.reaction.record_models qcportal.record_models qcportal.serialization qcportal.serverinfo.models qcportal.services.models qcportal.singlepoint.dataset_models qcportal.singlepoint.record_models qcportal.tasks.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) (SinglepointInput 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) MoleculeModifyBody (class in qcportal.molecules.models) MoleculeQueryFilters (class in qcportal.molecules.models) MoleculeQueryIterator (class in qcportal.molecules.models) molecules (SinglepointAddBody attribute) (SinglepointMultiInput attribute) MoleculeUploadOptions (class in qcportal.molecules.models)

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) (BaseRecord attribute) (ComputeManager attribute) (ContributedValues attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (FractalConfig attribute) (GridoptimizationDataset attribute) (GridoptimizationDatasetEntry attribute) (GridoptimizationDatasetNewEntry attribute) (GridoptimizationDatasetSpecification attribute) (GridoptimizationRecord attribute) (InternalJob attribute) (InternalJobQueryFilters attribute) (ManagerQueryFilters attribute) (ManybodyDataset attribute) (ManybodyDatasetEntry attribute) (ManybodyDatasetNewEntry attribute) (ManybodyDatasetSpecification attribute) (ManybodyRecord attribute) (MoleculeModifyBody attribute) (NativeFile attribute) (NEBDataset attribute) (NEBDatasetEntry attribute) (NEBDatasetNewEntry attribute) (NEBDatasetSpecification attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationDatasetEntry attribute) (OptimizationDatasetNewEntry attribute) (OptimizationDatasetSpecification attribute) (OptimizationRecord attribute) (Project attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) (ProjectDatasetMetadata attribute) (ProjectLinkDatasetBody attribute) (ProjectLinkRecordBody attribute) (ProjectRecordAddBody attribute) (ProjectRecordImportBody attribute) (ProjectRecordMetadata attribute) (ReactionDataset attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (ReactionDatasetSpecification attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointDatasetEntry attribute) (SinglepointDatasetNewEntry attribute) (SinglepointDatasetSpecification attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveDatasetEntry attribute) (TorsiondriveDatasetNewEntry attribute) (TorsiondriveDatasetSpecification attribute) (TorsiondriveRecord attribute)

name_data (ManagerActivationBody attribute) (TaskClaimBody attribute) (TaskReturnBody 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) (ServiceSubtaskRecord property) (SinglepointProtocols attribute) (SinglepointRecord property) (TorsiondriveRecord property) native_files_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) NativeFile (class in qcportal.record_models) NativeFilesProtocolEnum (class in qcportal.singlepoint.record_models) neb_result_ (NEBRecord attribute) NEBAddBody (class in qcportal.neb.record_models) NEBDataset (class in qcportal.neb.dataset_models) NEBDatasetEntry (class in qcportal.neb.dataset_models) NEBDatasetNewEntry (class in qcportal.neb.dataset_models) NEBDatasetRecordItem (class in qcportal.neb.dataset_models) NEBDatasetSpecification (class in qcportal.neb.dataset_models) NEBInput (class in qcportal.neb.record_models) NEBKeywords (class in qcportal.neb.record_models) NEBMultiInput (class in qcportal.neb.record_models) NEBOptimization (class in qcportal.neb.record_models) NEBQueryFilters (class in qcportal.neb.record_models) NEBRecord (class in qcportal.neb.record_models) NEBSinglepoint (class in qcportal.neb.record_models) NEBSpecification (class in qcportal.neb.record_models) new_dataset_name (DatasetCloneBody attribute) NoClientError nocp (BSSECorrectionEnum attribute) none (CompressionEnum attribute) (NativeFilesProtocolEnum attribute) (TrajectoryProtocolEnum attribute) (WavefunctionProtocolEnum attribute) normal (PriorityEnum attribute) normalize() (NEBKeywords class method) (TorsiondriveKeywords class method) now_at_utc() (in module qcportal.utils) num_threads_per_worker (WebAPIConfig attribute)

O

occupations_and_eigenvalues (WavefunctionProtocolEnum attribute) offline (BaseDataset property) (BaseRecord property) (GridoptimizationDataset property) (GridoptimizationRecord property) (ManybodyDataset property) (ManybodyRecord property) (NEBDataset property) (NEBRecord property) (OptimizationDataset property) (OptimizationRecord property) (Project property) (ReactionDataset property) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointDataset property) (SinglepointRecord property) (TorsiondriveDataset property) (TorsiondriveRecord property) 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_records_ (GridoptimizationRecord attribute) (NEBRecord attribute) (TorsiondriveRecord attribute) optimization_specification (GridoptimizationSpecification attribute) (NEBSpecification attribute) (ReactionSpecification attribute) (TorsiondriveSpecification attribute)

OptimizationAddBody (class in qcportal.optimization.record_models) OptimizationDataset (class in qcportal.optimization.dataset_models) OptimizationDatasetEntry (class in qcportal.optimization.dataset_models) OptimizationDatasetNewEntry (class in qcportal.optimization.dataset_models) OptimizationDatasetRecordItem (class in qcportal.optimization.dataset_models) OptimizationDatasetSpecification (class in qcportal.optimization.dataset_models) OptimizationInput (class in qcportal.optimization.record_models) OptimizationMultiInput (class in qcportal.optimization.record_models) OptimizationProtocols (class in qcportal.optimization.record_models) OptimizationQueryFilters (class in qcportal.optimization.record_models) OptimizationRecord (class in qcportal.optimization.record_models) optimizations (GridoptimizationRecord property) (NEBRecord property) (TorsiondriveRecord property) optimizations_ (GridoptimizationRecord attribute) (NEBRecord attribute) (TorsiondriveRecord attribute) OptimizationSpecification (class in qcportal.optimization.record_models) optimize_endpoints (NEBKeywords attribute) optimize_ts (NEBKeywords attribute) orbitals_and_eigenvalues (WavefunctionProtocolEnum attribute) organization (UserInfo attribute) origins (CORSconfig attribute) other (DatasetAttachmentType attribute) (ProjectAttachmentType attribute) output_type (OutputStore attribute) outputs (ComputeHistory property) outputs_ (ComputeHistory attribute) OutputStore (class in qcportal.record_models) OutputTypeEnum (class in qcportal.record_models) overwrite_attributes (DatasetModifyEntryBody attribute) overwrite_identifiers (MoleculeModifyBody attribute) own (DatabaseConfig attribute) owner_user (Project attribute)

P

PackageEnvironmentSettings (class in qcfractalcompute.config) 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) (DeleteBeforeDateBody 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) partition (SlurmExecutorConfig attribute) passthrough (S3Config attribute) password (AuthTypeEnum attribute) (DatabaseConfig attribute) pg_tool_dir (DatabaseConfig attribute) ping() (ManagerClient method) (PortalClient method) (PortalClientBase method) policies (ErrorCorrectionProtocol attribute) pool_size (DatabaseConfig attribute) port (DatabaseConfig attribute) (WebAPIConfig attribute) 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 (RecordTask property) 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) programs (ComputeManager attribute) (ManagerActivationBody attribute) (ManagerQueryAvailableFilters attribute) (TaskClaimBody attribute) progress (InternalJob attribute) progress_description (InternalJob attribute) Project (class in qcportal.project_models) project (LSFExecutorConfig attribute) project_attachment (ExternalFileTypeEnum attribute) (S3BucketMap attribute) project_id (GridoptimizationQueryFilters attribute) (ManybodyQueryFilters attribute) (NEBQueryFilters attribute) (OptimizationQueryFilters attribute) (ReactionQueryFilters attribute) (RecordQueryFilters attribute) (SinglepointQueryFilters attribute) (TorsiondriveQueryFilters attribute)

project_name (ProjectQueryModel attribute) ProjectAddBody (class in qcportal.project_models) ProjectAttachment (class in qcportal.project_models) ProjectAttachmentType (class in qcportal.project_models) ProjectAttachmentUploadBody (class in qcportal.project_models) ProjectDatasetAddBody (class in qcportal.project_models) ProjectDatasetMetadata (class in qcportal.project_models) ProjectDeleteParams (class in qcportal.project_models) ProjectLinkDatasetBody (class in qcportal.project_models) ProjectLinkRecordBody (class in qcportal.project_models) ProjectQueryDatasets (class in qcportal.project_models) ProjectQueryModel (class in qcportal.project_models) ProjectQueryRecords (class in qcportal.project_models) ProjectRecordAddBody (class in qcportal.project_models) ProjectRecordImportBody (class in qcportal.project_models) ProjectRecordMetadata (class in qcportal.project_models) ProjectUnlinkDatasetsBody (class in qcportal.project_models) ProjectUnlinkRecordsBody (class in qcportal.project_models) ProjURLParameters (class in qcportal.base_models) propagate_client() (BaseDataset method) (BaseRecord method) (ComputeHistory method) (ComputeManager method) (DatasetAttachment method) (ExternalFile method) (GridoptimizationDataset method) (GridoptimizationRecord method) (ManybodyDataset method) (ManybodyRecord method) (NativeFile method) (NEBDataset method) (NEBRecord method) (OptimizationDataset method) (OptimizationRecord method) (OutputStore method) (Project method) (ProjectAttachment method) (ReactionDataset method) (ReactionRecord method) (ServiceSubtaskRecord method) (SinglepointDataset method) (SinglepointRecord method) (TorsiondriveDataset method) (TorsiondriveRecord method) (Wavefunction method) properties (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointDriver attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) protocols (ManybodySpecification attribute) (OptimizationSpecification attribute) (QCSpecification attribute) provenance (BaseDataset attribute) (BaseRecord property) Provenance (class in qcportal.record_models) provenance (ComputeHistory attribute) (DatasetAddBody attribute) (DatasetAttachment attribute) (DatasetCreateViewBody attribute) (DatasetModifyMetadata attribute) (ExternalFile attribute) (ExternalFileUploadBase attribute) (GenericTaskResult attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord property) (ManybodyDataset attribute) (ManybodyRecord property) (NEBDataset attribute) (NEBRecord property) (OptimizationDataset attribute) (OptimizationRecord property) (ProjectAttachment attribute) (ProjectAttachmentUploadBody attribute) (ProjectDatasetAddBody attribute) (ReactionDataset attribute) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointDataset attribute) (SinglepointRecord property) (TorsiondriveDataset attribute) (TorsiondriveRecord property) psycopg2_dsn (DatabaseConfig property) psycopg2_maintenance_dsn (DatabaseConfig property)

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.project_models module qcportal.reaction.dataset_models module qcportal.reaction.record_models module qcportal.record_models module qcportal.serialization module qcportal.serverinfo.models module qcportal.services.models module qcportal.singlepoint.dataset_models module qcportal.singlepoint.record_models module qcportal.tasks.models module qcportal.torsiondrive.dataset_models module qcportal.torsiondrive.record_models module qcportal.utils module QCSpecification (class in qcportal.singlepoint.record_models) query (DatabaseConfig attribute) query_access_log() (PortalClient method) query_access_summary() (PortalClient method) query_active_managers() (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_project_datasets() (PortalClient method) query_project_records() (PortalClient method) query_reactions() (PortalClient method) query_records() (PortalClient method) query_singlepoints() (PortalClient method) query_torsiondrives() (PortalClient method) QueryIteratorBase (class in qcportal.base_models) QueryModelBase (class in qcportal.base_models) QueryProjModelBase (class in qcportal.base_models) queue (LSFExecutorConfig attribute) (TorqueExecutorConfig attribute)

R

random_error (AutoResetConfig attribute) ReactionAddBody (class in qcportal.reaction.record_models) ReactionComponent (class in qcportal.reaction.record_models) ReactionComponentMeta (class in qcportal.reaction.record_models) ReactionDataset (class in qcportal.reaction.dataset_models) ReactionDatasetEntry (class in qcportal.reaction.dataset_models) ReactionDatasetEntryStoichiometry (class in qcportal.reaction.dataset_models) ReactionDatasetNewEntry (class in qcportal.reaction.dataset_models) ReactionDatasetRecordItem (class in qcportal.reaction.dataset_models) ReactionDatasetSpecification (class in qcportal.reaction.dataset_models) ReactionInput (class in qcportal.reaction.record_models) ReactionKeywords (class in qcportal.reaction.record_models) ReactionMultiInput (class in qcportal.reaction.record_models) ReactionQueryFilters (class in qcportal.reaction.record_models) ReactionRecord (class in qcportal.reaction.record_models) ReactionSpecification (class in qcportal.reaction.record_models) 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) (ServerStatsEntry attribute) (SinglepointDataset property) (TorsiondriveDataset property) record_count_details (ServerStatsEntry attribute) record_data (ProjectRecordImportBody attribute) 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) (ProjectLinkRecordBody attribute) (ProjectQueryRecords attribute) (ProjectRecordMetadata 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 (ProjectUnlinkRecordsBody attribute) (RecordDeleteBody attribute) (RecordModifyBody attribute) (RecordRevertBody attribute) record_input (ProjectRecordAddBody attribute) record_metadata (Project property) record_type (BaseRecord attribute) (GridoptimizationInput attribute) (GridoptimizationQueryFilters attribute) (GridoptimizationRecord attribute) (ManybodyInput attribute) (ManybodyQueryFilters attribute) (ManybodyRecord attribute) (NEBInput attribute) (NEBQueryFilters attribute) (NEBRecord attribute) (OptimizationInput attribute) (OptimizationQueryFilters attribute) (OptimizationRecord attribute) (ProjectRecordMetadata attribute) (ReactionInput attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordQueryFilters attribute) (ServiceSubtaskRecord attribute) (SinglepointInput attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveInput attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute) RecordAddBodyBase (class in qcportal.record_models) RecordCache (class in qcportal.cache) RecordComment (class in qcportal.record_models) RecordDeleteBody (class in qcportal.record_models) RecordModifyBody (class in qcportal.record_models)

RecordQueryFilters (class in qcportal.record_models) RecordQueryIterator (class in qcportal.record_models) RecordRevertBody (class in qcportal.record_models) records_from_dicts() (in module qcportal.record_models) RecordService (class in qcportal.record_models) RecordStatusEnum (class in qcportal.record_models) RecordTask (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) (ServiceSubtaskRecord attribute) required_spec() (ReactionSpecification 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) reshape_molecule() (in module qcportal.utils) response_bytes (AccessLogEntry attribute) response_bytes_info (AccessLogSummaryEntry attribute) RestModelBase (class in qcportal.base_models) result (InternalJob attribute) (NEBRecord property) results (GenericTaskResult attribute) (ServiceSubtaskRecord attribute) results_compressed (TaskReturnBody attribute) return_finished() (ManagerClient method) return_result (SinglepointRecord property) return_results (WavefunctionProtocolEnum attribute) return_total_data (ManybodyKeywords attribute) revert_status (DatasetRecordRevertBody attribute) (RecordRevertBody attribute) role (UserInfo attribute) routine (Provenance attribute) runner_hostname (InternalJob attribute) (InternalJobQueryFilters attribute) runner_uuid (InternalJob attribute) running (InternalJobStatusEnum attribute) (RecordStatusEnum attribute)

S

s3 (FractalConfig attribute) S3BucketMap (class in qcfractal.config) S3Config (class in qcfractal.config) safe_uri (DatabaseConfig property) save_file() (NativeFile method) ScanDimension (class in qcportal.gridoptimization.record_models) 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 (ExecutorConfig attribute) (LocalExecutorConfig attribute) (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) seconds_to_hms() (in module qcportal.utils) secret_access_key (S3Config attribute) secret_key (WebAPIConfig attribute) SecurityNotEnabledError serial_group (InternalJob attribute) serialize() (in module qcportal.serialization) serialize_key() (in module qcportal.gridoptimization.record_models) (in module qcportal.torsiondrive.record_models) ServerStatsEntry (class in qcportal.serverinfo.models) service (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) service_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) service_frequency (FractalConfig attribute) service_state (RecordService attribute) ServiceDependency (class in qcportal.record_models) ServiceSubtaskRecord (class in qcportal.services.models) set_default_compute_priority() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) set_default_compute_tag() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) 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_extras() (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) (ProjectAttachment attribute) SingleFileRequiredError singlepoint_id (ManybodyCluster attribute) (ManybodyClusterMeta attribute) (NEBSinglepoint attribute) (ReactionComponent attribute) (ReactionComponentMeta attribute) singlepoint_record (ManybodyCluster attribute) (ReactionComponent attribute) singlepoint_records_ (NEBRecord attribute) singlepoint_specification (NEBSpecification attribute) (ReactionSpecification attribute) SinglepointAddBody (class in qcportal.singlepoint.record_models) SinglepointDataset (class in qcportal.singlepoint.dataset_models) SinglepointDatasetEntriesFrom (class in qcportal.singlepoint.dataset_models) SinglepointDatasetEntry (class in qcportal.singlepoint.dataset_models) SinglepointDatasetNewEntry (class in qcportal.singlepoint.dataset_models) SinglepointDatasetRecordItem (class in qcportal.singlepoint.dataset_models) SinglepointDatasetSpecification (class in qcportal.singlepoint.dataset_models) SinglepointDriver (class in qcportal.singlepoint.record_models) SinglepointInput (class in qcportal.singlepoint.record_models) SinglepointMultiInput (class in qcportal.singlepoint.record_models) SinglepointProtocols (class in qcportal.singlepoint.record_models) SinglepointQueryFilters (class in qcportal.singlepoint.record_models) SinglepointRecord (class in qcportal.singlepoint.record_models) singlepoints (NEBRecord property) singlepoints_ (NEBRecord attribute) SlurmExecutorConfig (class in qcfractalcompute.config) 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) (GridoptimizationInput attribute) (GridoptimizationMultiInput attribute) (GridoptimizationRecord attribute) (ManybodyAddBody attribute) (ManybodyDatasetSpecification attribute) (ManybodyInput attribute) (ManybodyMultiInput attribute) (ManybodyRecord attribute) (NEBAddBody attribute) (NEBDatasetSpecification attribute) (NEBInput attribute) (NEBMultiInput attribute) (NEBRecord attribute) (OptimizationAddBody attribute) (OptimizationDatasetSpecification attribute) (OptimizationInput attribute) (OptimizationMultiInput attribute) (OptimizationRecord attribute) (ReactionAddBody attribute) (ReactionDatasetSpecification attribute) (ReactionInput attribute) (ReactionMultiInput attribute) (ReactionRecord attribute) (SinglepointAddBody attribute) (SinglepointDatasetSpecification attribute) (SinglepointInput attribute) (SinglepointMultiInput attribute) (SinglepointRecord attribute) (TorsiondriveAddBody attribute) (TorsiondriveDatasetSpecification attribute) (TorsiondriveInput attribute) (TorsiondriveMultiInput attribute) (TorsiondriveRecord attribute)

specification_exists() (DatasetCache method) specification_name (GridoptimizationDatasetRecordItem attribute) (ManybodyDatasetRecordItem attribute) (NEBDatasetRecordItem attribute) (OptimizationDatasetRecordItem attribute) (ReactionDatasetRecordItem attribute) (SinglepointDatasetEntriesFrom attribute) (SinglepointDatasetRecordItem attribute) (TorsiondriveDatasetEntriesFrom 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) sqlalchemy_url (DatabaseConfig property) start() (FractalSnowflake method) started_date (InternalJob attribute) starting_grid (GridoptimizationRecord attribute) starting_molecule (GridoptimizationRecord property) starting_molecule_ (GridoptimizationRecord attribute) starting_molecule_id (GridoptimizationRecord 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) (ProjectAttachment attribute) (ProjectRecordMetadata attribute) (ReactionQueryFilters attribute) (ReactionRecord attribute) (RecordModifyBody attribute) (RecordQueryFilters attribute) (ServiceSubtaskRecord attribute) (SinglepointQueryFilters attribute) (SinglepointRecord attribute) (TorsiondriveQueryFilters attribute) (TorsiondriveRecord attribute) status() (BaseDataset method) (GridoptimizationDataset method) (ManybodyDataset method) (NEBDataset method) (OptimizationDataset method) (Project method) (ReactionDataset method) (SinglepointDataset method) (TorsiondriveDataset method) status_by_compute_tag() (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) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property) stdout (BaseRecord property) (ComputeHistory property) (GenericTaskResult attribute) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (OutputTypeEnum attribute) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointProtocols attribute) (SinglepointRecord property) (TorsiondriveRecord property) step_type (ScanDimension attribute) steps (ScanDimension attribute) StepTypeEnum (class in qcportal.gridoptimization.record_models) stoichiometries (ReactionAddBody attribute) (ReactionDatasetEntry attribute) (ReactionDatasetNewEntry attribute) (ReactionInput attribute) (ReactionMultiInput attribute) stop() (FractalSnowflake method) strict_compute_tags (FractalConfig attribute) 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) supports_credentials (CORSconfig attribute) sync_to_cache() (BaseRecord method) (GridoptimizationRecord method) (ManybodyRecord method) (NEBRecord method) (OptimizationRecord method) (ReactionRecord method) (ServiceSubtaskRecord method) (SinglepointRecord method) (TorsiondriveRecord method)

T

tag (RecordTask property) tagline (BaseDataset attribute) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (ManybodyDataset attribute) (NEBDataset attribute) (OptimizationDataset attribute) (Project attribute) (ProjectAddBody attribute) (ProjectDatasetAddBody attribute) (ProjectDatasetMetadata attribute) (ProjectLinkDatasetBody attribute) (ReactionDataset attribute) (SinglepointDataset attribute) (TorsiondriveDataset attribute) tags (BaseDataset attribute) (BaseRecord attribute) (ComputeManager property) (DatasetAddBody attribute) (DatasetModifyMetadata attribute) (GridoptimizationDataset attribute) (GridoptimizationRecord attribute) (ManybodyDataset attribute) (ManybodyRecord attribute) (NEBDataset attribute) (NEBRecord attribute) (OptimizationDataset attribute) (OptimizationRecord attribute) (Project attribute) (ProjectAddBody attribute) (ProjectAttachment attribute) (ProjectAttachmentUploadBody attribute) (ProjectDatasetAddBody attribute) (ProjectDatasetMetadata attribute) (ProjectLinkDatasetBody attribute) (ProjectLinkRecordBody attribute) (ProjectRecordAddBody attribute) (ProjectRecordImportBody attribute) (ProjectRecordMetadata attribute) (ReactionDataset attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointDataset attribute) (SinglepointRecord attribute) (TorsiondriveDataset attribute) (TorsiondriveRecord attribute) task (BaseRecord property) (GridoptimizationRecord property) (ManybodyRecord property) (NEBRecord property) (OptimizationRecord property) (ReactionRecord property) (ServiceSubtaskRecord property) (SinglepointRecord property) (TorsiondriveRecord property)

task_ (BaseRecord attribute) (GridoptimizationRecord attribute) (ManybodyRecord attribute) (NEBRecord attribute) (OptimizationRecord attribute) (ReactionRecord attribute) (ServiceSubtaskRecord attribute) (SinglepointRecord attribute) (TorsiondriveRecord attribute) TaskClaimBody (class in qcportal.tasks.models) TaskReturnBody (class in qcportal.tasks.models) TaskReturnMetadata (class in qcportal.metadata_models) temporary_dir (FractalConfig attribute) theory_level (ContributedValues attribute) theory_level_details (ContributedValues attribute) time_based_cache() (in module qcportal.utils) timestamp (AccessLogEntry attribute) (RecordComment attribute) (ServerStatsEntry attribute) to_acs() (Citation method) to_qcschema_result() (OptimizationRecord method) (SinglepointRecord method) TorqueExecutorConfig (class in qcfractalcompute.config) TorsiondriveAddBody (class in qcportal.torsiondrive.record_models) TorsiondriveDataset (class in qcportal.torsiondrive.dataset_models) TorsiondriveDatasetEntriesFrom (class in qcportal.torsiondrive.dataset_models) TorsiondriveDatasetEntry (class in qcportal.torsiondrive.dataset_models) TorsiondriveDatasetNewEntry (class in qcportal.torsiondrive.dataset_models) TorsiondriveDatasetRecordItem (class in qcportal.torsiondrive.dataset_models) TorsiondriveDatasetSpecification (class in qcportal.torsiondrive.dataset_models) TorsiondriveInput (class in qcportal.torsiondrive.record_models) TorsiondriveKeywords (class in qcportal.torsiondrive.record_models) TorsiondriveMultiInput (class in qcportal.torsiondrive.record_models) TorsiondriveOptimization (class in qcportal.torsiondrive.record_models) TorsiondriveQueryFilters (class in qcportal.torsiondrive.record_models) TorsiondriveRecord (class in qcportal.torsiondrive.record_models) TorsiondriveSpecification (class in qcportal.torsiondrive.record_models) total_cpu_hours (ComputeManager attribute) (ManagerUpdateBody attribute) total_energy (ReactionRecord attribute) trajectory (OptimizationProtocols attribute) (OptimizationRecord property) trajectory_element() (OptimizationRecord method) trajectory_ids_ (OptimizationRecord attribute) trajectory_records_ (OptimizationRecord attribute) TrajectoryProtocolEnum (class in qcportal.optimization.record_models) ts (NEBOptimization attribute) ts_hessian (NEBRecord property) ts_hessian_ (NEBRecord attribute) ts_optimization (NEBRecord property) type (ExecutorConfig attribute) (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) unknown_error (AutoResetConfig attribute) unlink_datasets() (Project method) unlink_records() (Project method) 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) upload_attachment() (Project method) upload_directory (FractalConfig attribute)

upload_molecules() (PortalClient method) url (Citation attribute) use_manager_environment (PackageEnvironmentSettings 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) user_session_cookie_domain (WebAPIConfig attribute) user_session_cookie_httponly (WebAPIConfig attribute) user_session_cookie_name (WebAPIConfig attribute) user_session_cookie_partitioned (WebAPIConfig attribute) user_session_cookie_samesite (WebAPIConfig attribute) user_session_cookie_secure (WebAPIConfig attribute) user_session_max_age (WebAPIConfig attribute) UserInfo (class in qcportal.auth.models) UserManagementError username (ComputeManager attribute) (DatabaseConfig attribute) (ManagerActivationBody attribute) (RecordComment attribute) (UserInfo attribute) UserReportableError uuid (ManagerName attribute)

V

vacuum() (PortalCache method) validate_input() (SinglepointDatasetEntriesFrom method) (TorsiondriveDatasetEntriesFrom 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) (ProjectDeleteParams 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) (TaskClaimBody class method) validate_tags() (ManagerActivationBody class method) (TaskClaimBody class method) values (ContributedValues attribute) values_structure (ContributedValues attribute) verify (S3Config attribute) version (Provenance attribute) view (DatasetAttachmentType attribute) visibility (BaseDataset property) (GridoptimizationDataset property) (ManybodyDataset property) (NEBDataset property) (OptimizationDataset property) (ReactionDataset property) (SinglepointDataset property) (TorsiondriveDataset property) vmfc (BSSECorrectionEnum attribute)

W

wait_for_api() (FractalSnowflake method) waiting (InternalJobStatusEnum attribute) (RecordStatusEnum attribute) walltime (LSFExecutorConfig attribute) (SlurmExecutorConfig attribute) (TorqueExecutorConfig attribute) watch() (InternalJob method) Wavefunction (class in qcportal.singlepoint.record_models) wavefunction (SinglepointProtocols attribute) (SinglepointRecord property) wavefunction_ (SinglepointRecord attribute) WavefunctionProtocolEnum (class in qcportal.singlepoint.record_models) WebAPIConfig (class in qcfractal.config) 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) (NoClientError method) (PortalRequestError method) (SecurityNotEnabledError method) (SingleFileRequiredError method) (UserManagementError method) (UserReportableError method)

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

Z

zstd (CompressionEnum attribute)