Index

_

__all__ (in module autostorage) (in module autostorage.calcn) (in module autostorage.models) (in module autostorage.types) (in module autostorage.utils) __tablename__ (autostorage.models.calculation.CalculationHashRow attribute) (autostorage.models.calculation.CalculationRow attribute) (autostorage.models.calculation.ProvenanceRow attribute) (autostorage.models.data.EnergyRow attribute) (autostorage.models.geometry.GeometryRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.links.StationaryIdentityLink attribute) (autostorage.models.links.StationaryStageLink attribute) (autostorage.models.reaction.StageRow attribute) (autostorage.models.reaction.StepRow attribute) (autostorage.models.stationary.IdentityRow attribute) (autostorage.models.stationary.MetricRow attribute) (autostorage.models.stationary.StationaryPointRow attribute)

__version__ (in module autostorage)

A

add() (autostorage.database.Database method) algorithm (autostorage.models.stationary.IdentityRow attribute) (autostorage.models.stationary.MetricRow attribute) AttrT (in module autostorage.types.sqlalchemy) autostorage module autostorage.calcn module autostorage.calcn.core module autostorage.calcn.registry module autostorage.calcn.util module autostorage.database module autostorage.models module autostorage.models.calculation module autostorage.models.data module

autostorage.models.geometry module autostorage.models.links module autostorage.models.listeners module autostorage.models.optional module autostorage.models.reaction module autostorage.models.stationary module autostorage.types module autostorage.types.fields module autostorage.types.sqlalchemy module autostorage.utils module autostorage.utils.sql_model module available() (autostorage.calcn.registry.HashRegistry method)

B

basis (autostorage.calcn.core.Calculation attribute)

C

cache_ok (autostorage.types.sqlalchemy.FloatArrayTypeDecorator attribute) (autostorage.types.sqlalchemy.PathTypeDecorator attribute) calc_type (autostorage.calcn.core.Calculation attribute) calculation (autostorage.models.calculation.CalculationHashRow attribute) (autostorage.models.calculation.ProvenanceRow attribute) (autostorage.models.data.EnergyRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.stationary.StationaryPointRow attribute) Calculation (class in autostorage.calcn.core) calculation() (autostorage.models.calculation.CalculationRow method) calculation_hash() (in module autostorage.calcn.registry) calculation_id (autostorage.models.calculation.CalculationHashRow attribute) (autostorage.models.calculation.ProvenanceRow attribute) (autostorage.models.data.EnergyRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.stationary.StationaryPointRow attribute)

calculation_links (autostorage.models.geometry.GeometryRow attribute) CalculationDict (in module autostorage.calcn.util) CalculationGeometryLink (class in autostorage.models.links) CalculationHashRow (class in autostorage.models.calculation) CalculationRow (class in autostorage.models.calculation) charge (autostorage.models.geometry.GeometryRow attribute) close() (autostorage.database.Database method) cmdline_args (autostorage.calcn.core.Calculation attribute) (autostorage.models.calculation.CalculationRow attribute) coordinates (autostorage.models.geometry.GeometryRow attribute)

D

Database (class in autostorage.database)

delete() (autostorage.database.Database method)

E

energies (autostorage.models.calculation.CalculationRow attribute) (autostorage.models.geometry.GeometryRow attribute)

EnergyRow (class in autostorage.models.data) extras (autostorage.models.calculation.ProvenanceRow attribute)

F

files (autostorage.models.calculation.ProvenanceRow attribute) find() (autostorage.database.Database method) find_or_add() (autostorage.database.Database method) FloatArrayTypeDecorator (class in autostorage.types.sqlalchemy)

from_calculation() (autostorage.models.calculation.CalculationRow static method) from_geometry() (autostorage.models.geometry.GeometryRow static method) from_program_output() (autostorage.models.calculation.CalculationRow static method) (autostorage.models.calculation.ProvenanceRow static method) from_structure() (autostorage.models.geometry.GeometryRow static method)

G

geometry (autostorage.models.data.EnergyRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.stationary.StationaryPointRow attribute) geometry() (autostorage.models.geometry.GeometryRow method) geometry_id (autostorage.models.data.EnergyRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.stationary.StationaryPointRow attribute)

geometry_links (autostorage.models.calculation.CalculationRow attribute) GeometryRow (class in autostorage.models.geometry) get() (autostorage.calcn.registry.HashRegistry method)

H

hash (autostorage.models.geometry.GeometryRow attribute) hash_from_dict() (in module autostorage.calcn.util) hash_registry (in module autostorage.calcn.registry) hashes (autostorage.models.calculation.CalculationRow attribute)

HashFunc (in module autostorage.calcn.registry) HashRegistry (class in autostorage.calcn.registry) host_cpus (autostorage.models.calculation.ProvenanceRow attribute) host_mem (autostorage.models.calculation.ProvenanceRow attribute) host_name (autostorage.models.calculation.ProvenanceRow attribute)

I

id (autostorage.models.calculation.CalculationHashRow attribute) (autostorage.models.calculation.CalculationRow attribute) (autostorage.models.data.EnergyRow attribute) (autostorage.models.geometry.GeometryRow attribute) (autostorage.models.reaction.StageRow attribute) (autostorage.models.reaction.StepRow attribute) (autostorage.models.stationary.IdentityRow attribute) (autostorage.models.stationary.MetricRow attribute) (autostorage.models.stationary.StationaryPointRow attribute)

identities (autostorage.models.stationary.StationaryPointRow attribute) identity_id (autostorage.models.links.StationaryIdentityLink attribute) IdentityRow (class in autostorage.models.stationary) impl (autostorage.types.sqlalchemy.FloatArrayTypeDecorator attribute) (autostorage.types.sqlalchemy.PathTypeDecorator attribute) input (autostorage.models.calculation.ProvenanceRow attribute) (autostorage.types.fields.Role attribute) is_barrierless (autostorage.models.reaction.StepRow attribute) is_pseudo (autostorage.models.stationary.StationaryPointRow attribute) is_ts (autostorage.models.reaction.StageRow attribute)

K

KeywordDict (in module autostorage.calcn.util)

M

make_fields_optional() (in module autostorage.models.optional) method (autostorage.calcn.core.Calculation attribute) MetricRow (class in autostorage.models.stationary) metrics (autostorage.models.stationary.StationaryPointRow attribute) model_config (autostorage.models.data.EnergyRow attribute) (autostorage.models.geometry.GeometryRow attribute) (autostorage.models.links.CalculationGeometryLink attribute) (autostorage.models.stationary.StationaryPointRow attribute) module autostorage autostorage.calcn autostorage.calcn.core autostorage.calcn.registry autostorage.calcn.util autostorage.database autostorage.models autostorage.models.calculation autostorage.models.data autostorage.models.geometry autostorage.models.links autostorage.models.listeners autostorage.models.optional autostorage.models.reaction autostorage.models.stationary autostorage.types autostorage.types.fields autostorage.types.sqlalchemy autostorage.utils autostorage.utils.sql_model

N

name (autostorage.models.calculation.CalculationHashRow attribute)

O

order (autostorage.models.stationary.StationaryPointRow attribute)

output (autostorage.types.fields.Role attribute)

P

partial() (autostorage.models.optional.PartialMixin class method) PartialMixin (class in autostorage.models.optional) PathTypeDecorator (class in autostorage.types.sqlalchemy) populate_calculation_hashes() (in module autostorage.models.listeners) populate_geometry_hash() (in module autostorage.models.listeners) process_bind_param() (autostorage.types.sqlalchemy.FloatArrayTypeDecorator method) (autostorage.types.sqlalchemy.PathTypeDecorator method) process_result_value() (autostorage.types.sqlalchemy.FloatArrayTypeDecorator method) (autostorage.types.sqlalchemy.PathTypeDecorator method)

program (autostorage.calcn.core.Calculation attribute) program_input() (autostorage.models.calculation.CalculationRow method) program_keywords (autostorage.calcn.core.Calculation attribute) (autostorage.models.calculation.CalculationRow attribute) program_version (autostorage.models.calculation.ProvenanceRow attribute) project() (in module autostorage.calcn.core) project_keywords() (in module autostorage.calcn.util) projected_hash() (in module autostorage.calcn.core) provenance (autostorage.models.calculation.CalculationRow attribute) ProvenanceRow (class in autostorage.models.calculation)

R

register() (autostorage.calcn.registry.HashRegistry method) role (autostorage.models.links.CalculationGeometryLink attribute) Role (class in autostorage.types.fields)

row_to_dict() (in module autostorage.utils.sql_model) RowID (in module autostorage.types.sqlalchemy) RowIDs (in module autostorage.types.sqlalchemy)

S

scratch_dir (autostorage.models.calculation.ProvenanceRow attribute) session() (autostorage.database.Database method) spin (autostorage.models.geometry.GeometryRow attribute) SQLModelT (in module autostorage.types.sqlalchemy) stage1 (autostorage.models.reaction.StepRow attribute) stage2 (autostorage.models.reaction.StepRow attribute) stage_id (autostorage.models.links.StationaryStageLink attribute) stage_id1 (autostorage.models.reaction.StepRow attribute) stage_id2 (autostorage.models.reaction.StepRow attribute) stage_id_ts (autostorage.models.reaction.StepRow attribute) stage_ts (autostorage.models.reaction.StepRow attribute) StageRow (class in autostorage.models.reaction) stages (autostorage.models.stationary.StationaryPointRow attribute) stationary_id (autostorage.models.links.StationaryIdentityLink attribute) (autostorage.models.links.StationaryStageLink attribute) (autostorage.models.stationary.MetricRow attribute) stationary_inchi() (in module autostorage.models.listeners)

stationary_point (autostorage.models.geometry.GeometryRow attribute) (autostorage.models.stationary.MetricRow attribute) stationary_points (autostorage.models.calculation.CalculationRow attribute) (autostorage.models.reaction.StageRow attribute) (autostorage.models.stationary.IdentityRow attribute) StationaryIdentityLink (class in autostorage.models.links) StationaryPointRow (class in autostorage.models.stationary) StationaryStageLink (class in autostorage.models.links) StepRow (class in autostorage.models.reaction) steps_1 (autostorage.models.reaction.StageRow attribute) steps_2 (autostorage.models.reaction.StageRow attribute) steps_ts (autostorage.models.reaction.StageRow attribute) structure() (autostorage.models.geometry.GeometryRow method) super_keywords (autostorage.calcn.core.Calculation attribute) (autostorage.models.calculation.CalculationRow attribute) super_program (autostorage.calcn.core.Calculation attribute) super_version (autostorage.models.calculation.ProvenanceRow attribute) symbols (autostorage.models.geometry.GeometryRow attribute)

T

type (autostorage.models.stationary.IdentityRow attribute) (autostorage.models.stationary.MetricRow attribute)

V

value (autostorage.models.calculation.CalculationHashRow attribute) (autostorage.models.data.EnergyRow attribute) (autostorage.models.stationary.IdentityRow attribute) (autostorage.models.stationary.MetricRow attribute)

verify_single_iteration() (in module autostorage.utils.sql_model)

W

wall_time (autostorage.models.calculation.ProvenanceRow attribute)