Index _ | A | B | C | D | E | G | H | I | K | M | N | O | P | R | S | T | V _ __all__ (in module autostorage) (in module autostorage.database) (in module autostorage.types) __table_args__ (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.GeometryTrajectoryLink attribute) (autostorage.models.IdentityRow attribute) (autostorage.models.IdentityStationaryLink attribute) (autostorage.models.StageStationaryLink attribute) (autostorage.models.StepRow attribute) (autostorage.models.StepValidationLink attribute) __tablename__ (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.CalculationRow attribute) (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GeometryRow attribute) (autostorage.models.GeometryTrajectoryLink attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.IdentityExtraRow attribute) (autostorage.models.IdentityRow attribute) (autostorage.models.IdentityStationaryLink attribute) (autostorage.models.ModelRow attribute) (autostorage.models.StageRow attribute) (autostorage.models.StageStationaryLink attribute) (autostorage.models.StationaryPointRow attribute) (autostorage.models.StepRow attribute) (autostorage.models.StepValidationLink attribute) (autostorage.models.TrajectoryRow attribute) (autostorage.models.ValidationRow attribute) __version__ (in module autostorage) _find_or_create_identity() (in module autostorage.events) _find_or_create_identity_extra() (in module autostorage.events) _fk_field() (in module autostorage.types) _validate_coordinates() (autostorage.models.GeometryRow class method) A add_hill_extras_before_flush() (in module autostorage.events) add_inchi_identities_before_flush() (in module autostorage.events) add_smiles_extras_before_flush() (in module autostorage.events) algorithm_cache (autostorage.models.IdentityRow attribute) attribute (autostorage.models.IdentityExtraRow attribute) autostorage module autostorage.database module autostorage.events module autostorage.models module autostorage.types module B basis (autostorage.models.ModelRow attribute) C cache_ok (autostorage.types.CompressedArrayTypeDecorator attribute) (autostorage.types.CompressedJSONTypeDecorator attribute) calc_type (autostorage.models.CalculationRow attribute) calculation (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.StationaryPointRow attribute) (autostorage.models.ValidationRow attribute) calculation_id (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.StationaryPointRow attribute) (autostorage.models.ValidationRow attribute) calculation_links (autostorage.models.GeometryRow attribute) (autostorage.models.TrajectoryRow attribute) CalculationGeometryLink (class in autostorage.models) CalculationRow (class in autostorage.models) calculations (autostorage.models.ModelRow attribute) CalculationTrajectoryLink (class in autostorage.models) charge (autostorage.models.GeometryRow attribute) close() (autostorage.database.Database method) CompressedArrayTypeDecorator (class in autostorage.types) CompressedJSONTypeDecorator (class in autostorage.types) coordinates (autostorage.models.GeometryRow attribute) D Database (class in autostorage.database) E energies (autostorage.models.CalculationRow attribute) (autostorage.models.GeometryRow attribute) EnergyRow (class in autostorage.models) extras (autostorage.models.ValidationRow attribute) G geometry (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GeometryTrajectoryLink attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.StationaryPointRow attribute) geometry_id (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GeometryTrajectoryLink attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.StationaryPointRow attribute) geometry_links (autostorage.models.CalculationRow attribute) (autostorage.models.TrajectoryRow attribute) GeometryRow (class in autostorage.models) GeometryTrajectoryLink (class in autostorage.models) GradientRow (class in autostorage.models) gradients (autostorage.models.CalculationRow attribute) (autostorage.models.GeometryRow attribute) H HessianRow (class in autostorage.models) hessians (autostorage.models.CalculationRow attribute) (autostorage.models.GeometryRow attribute) I id (autostorage.models.CalculationRow attribute) (autostorage.models.EnergyRow attribute) (autostorage.models.GeometryRow attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.IdentityExtraRow attribute) (autostorage.models.IdentityRow attribute) (autostorage.models.ModelRow attribute) (autostorage.models.StageRow attribute) (autostorage.models.StationaryPointRow attribute) (autostorage.models.StepRow attribute) (autostorage.models.TrajectoryRow attribute) (autostorage.models.ValidationRow attribute) identities (autostorage.models.StationaryPointRow attribute) identity (autostorage.models.IdentityExtraRow attribute) identity_extras (autostorage.models.IdentityRow attribute) identity_id (autostorage.models.IdentityExtraRow attribute) (autostorage.models.IdentityStationaryLink attribute) IdentityExtraRow (class in autostorage.models) IdentityRow (class in autostorage.models) IdentityStationaryLink (class in autostorage.models) impl (autostorage.types.CompressedArrayTypeDecorator attribute) (autostorage.types.CompressedJSONTypeDecorator attribute) index (autostorage.models.GeometryTrajectoryLink attribute) INPUT (autostorage.types.Role attribute) input_provenance (autostorage.models.CalculationRow attribute) is_barrierless (autostorage.models.StepRow attribute) is_pseudo (autostorage.models.StationaryPointRow attribute) is_ts (autostorage.models.StageRow attribute) is_validated (autostorage.models.StationaryPointRow attribute) K keywords (autostorage.models.ModelRow attribute) M method (autostorage.models.ModelRow attribute) (autostorage.models.ValidationRow attribute) model (autostorage.models.CalculationRow attribute) model_config (autostorage.models.GeometryRow attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) model_id (autostorage.models.CalculationRow attribute) ModelRow (class in autostorage.models) module autostorage autostorage.database autostorage.events autostorage.models autostorage.types N ndim (autostorage.models.TrajectoryRow attribute) O order (autostorage.models.StationaryPointRow attribute) OUTPUT (autostorage.types.Role attribute) output_provenance (autostorage.models.CalculationRow attribute) P process_bind_param() (autostorage.types.CompressedArrayTypeDecorator method) (autostorage.types.CompressedJSONTypeDecorator method) process_result_value() (autostorage.types.CompressedArrayTypeDecorator method) (autostorage.types.CompressedJSONTypeDecorator method) program (autostorage.models.ModelRow attribute) program_version (autostorage.models.ModelRow attribute) R role (autostorage.models.CalculationGeometryLink attribute) (autostorage.models.CalculationTrajectoryLink attribute) Role (class in autostorage.types) S session() (autostorage.database.Database method) sort_step_stage_ids() (in module autostorage.events) spin (autostorage.models.GeometryRow attribute) stage1 (autostorage.models.StepRow attribute) stage2 (autostorage.models.StepRow attribute) stage_id (autostorage.models.StageStationaryLink attribute) stage_id1 (autostorage.models.StepRow attribute) stage_id2 (autostorage.models.StepRow attribute) stage_id_ts (autostorage.models.StepRow attribute) stage_ts (autostorage.models.StepRow attribute) StageRow (class in autostorage.models) stages (autostorage.models.StationaryPointRow attribute) StageStationaryLink (class in autostorage.models) stationaries (autostorage.models.StageRow attribute) stationary_id (autostorage.models.IdentityStationaryLink attribute) (autostorage.models.StageStationaryLink attribute) stationary_points (autostorage.models.CalculationRow attribute) (autostorage.models.GeometryRow attribute) (autostorage.models.IdentityRow attribute) StationaryPointRow (class in autostorage.models) step (autostorage.models.ValidationRow attribute) step_id (autostorage.models.StepValidationLink attribute) StepRow (class in autostorage.models) steps (autostorage.models.StageRow attribute) StepValidationLink (class in autostorage.models) symbols (autostorage.models.GeometryRow attribute) T trajectory (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.GeometryTrajectoryLink attribute) trajectory_id (autostorage.models.CalculationTrajectoryLink attribute) (autostorage.models.GeometryTrajectoryLink attribute) trajectory_links (autostorage.models.CalculationRow attribute) (autostorage.models.GeometryRow attribute) TrajectoryRow (class in autostorage.models) V validation_id (autostorage.models.StepValidationLink attribute) ValidationRow (class in autostorage.models) validations (autostorage.models.CalculationRow attribute) (autostorage.models.StepRow attribute) value (autostorage.models.EnergyRow attribute) (autostorage.models.GradientRow attribute) (autostorage.models.HessianRow attribute) (autostorage.models.IdentityExtraRow attribute) verify_gradient_shapes_before_flush() (in module autostorage.events) verify_hessian_shapes_before_flush() (in module autostorage.events) verify_step_barrierless_consistency() (in module autostorage.events) verify_trajectory_geometry_ndim_insert() (in module autostorage.events) verify_valid_stationary_has_hessian() (in module autostorage.events)