Species schema

TCKDB backend app schemas species module

class tckdb.backend.app.schemas.species.Species(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties to return to client

class tckdb.backend.app.schemas.species.SpeciesBase(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

A SpeciesBase class (shared properties)

classmethod active_space_validator(value, values)

Species.active_space validator

classmethod approved_validator(value, values)

Species.approved validator

classmethod assign_timestamp(value)

Species.timestamp validator

classmethod check_reviewer_flags(value)

Species.reviewer_flags validator

classmethod chirality_validator(value, values)

Species.chirality validator

classmethod conformation_method_validator(value, values)

Species.conformation_method validator

classmethod conformers_validator(value, values)

Species.conformers validator

classmethod coordinates_validator(value, values)

Species.coordinates validator

classmethod cp_t_list_validator(value, values)

Species.Cp_T_list validator

classmethod cp_values_validator(value, values)

Species.Cp_values validator

classmethod encorr_id_validator(value, values)

Species.encorr_id validator

classmethod fragment_orientation_validator(value, values)

Species.fragment_orientation validator

classmethod fragments_validator(value, values)

Species.fragments validator

classmethod freq_id_validator(value, values)

Species.freq_id validator

classmethod freq_path_validator(value, values)

Species.freq_path validator

classmethod frequencies_validator(value, values)

Species.frequencies validator

classmethod global_min_geometry_validator(value, values)

Species.global_min_geometry validator

classmethod graph_validator(value, values)

Species.graph validator Also used to populate SMILES, InChI, InChI Key, adjlist

classmethod h298_validator(value, values)

Species.H298 validator

classmethod hessian_validator(value, values)

Species.hessian validator

classmethod inchi_key_validator(value, values)

Species.inchi_key validator

classmethod inchi_validator(value, values)

Species.inchi validator

classmethod irc_paths_validator(value, values)

Species.irc_paths validator

classmethod irc_trajectories_validator(value, values)

Species.irc_trajectories validator

classmethod normal_displacement_modes_validator(value, values)

Species.normal_displacement_modes validator

classmethod opt_path_validator(value, values)

Species.opt_path validator

classmethod point_group_validator(value, values)

Species.point_group validator

classmethod retracted_validator(value, values)

Species.retracted validator

classmethod reviewed_validator(value, values)

Species.reviewed validator

classmethod rigid_rotor_validator(value, values)

Species.rigid_rotor validator

classmethod rotational_constants_validator(value, values)

Species.rotational_constants validator

classmethod s298_validator(value, values)

Species.S298 validator

classmethod scaled_projected_frequencies_validator(value, values)

Species.scaled_projected_frequencies validator

classmethod scan_paths_validator(value, values)

Species.scan_paths validator

classmethod smiles_validator(value, values)

Species.smiles validator

classmethod statmech_treatment_validator(value, values)

Species.statmech_treatment validator

classmethod torsions_validator(value, values)

Species.torsions validator

classmethod unconverged_jobs_validator(value, values)

Species.unconverged_jobs validator

class tckdb.backend.app.schemas.species.SpeciesCreate(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

Create a Species item: Properties to receive on item creation

class tckdb.backend.app.schemas.species.SpeciesInDB(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties stored in DB

class tckdb.backend.app.schemas.species.SpeciesInDBBase(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties shared by models stored in DB

class tckdb.backend.app.schemas.species.SpeciesUpdate(*, label: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, statmech_software: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, external_symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue, point_group: tckdb.backend.app.schemas.species.ConstrainedStrValue, chirality: Dict[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...]]]]] = None, electronic_energy: float, E0: float, active_space: Dict[str, int] = None, hessian: List[List[float]] = None, frequencies: List[float] = None, scaled_projected_frequencies: List[float] = None, normal_displacement_modes: List[List[List[float]]] = None, freq_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, rigid_rotor: tckdb.backend.app.schemas.species.ConstrainedStrValue, statmech_treatment: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, rotational_constants: List[float] = None, torsions: List[tckdb.backend.app.schemas.species.TorsionsBase] = None, conformers: List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.species.ConstrainedStrValue, ...], float]]] = None, H298: float = None, S298: tckdb.backend.app.schemas.species.ConstrainedFloatValue = None, Cp_values: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, Cp_T_list: List[tckdb.backend.app.schemas.species.ConstrainedFloatValue] = None, heat_capacity_model: Dict[str, Union[float, Dict[str, Union[float, List[float]]], str]] = None, encorr_id: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, opt_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue, tckdb.backend.app.schemas.species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.species.ConstrainedStrValue, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

Update a Species item: Properties to receive on item update

class tckdb.backend.app.schemas.species.TorsionComputationTypeEnum(value)

The supported torsion computation types

class tckdb.backend.app.schemas.species.TorsionTreatmentEnum(value)

The supported torsion treatment types

class tckdb.backend.app.schemas.species.TorsionsBase(*, computation_type: tckdb.backend.app.schemas.species.TorsionComputationTypeEnum = <TorsionComputationTypeEnum.continuous_constrained_optimization: 'continuous constrained optimization'>, dimension: tckdb.backend.app.schemas.species.ConstrainedIntValue = 1, constraints: Dict[Tuple[int, ...], float] = None, symmetry: tckdb.backend.app.schemas.species.ConstrainedIntValue = None, treatment: tckdb.backend.app.schemas.species.TorsionTreatmentEnum, torsions: Union[List[List[int]], List[int]], top: List[int], energies: list, resolution: Union[float, List[float]], trajectory: list, invalidated: str = None)

A class for validating SpeciesBase.torsions arguments

classmethod constraints_validator(value, values)

TorsionsBase.constraints validator

classmethod energies_validator(value, values)

TorsionsBase.energies validator

classmethod resolution_validator(value, values)

TorsionsBase.resolution validator

classmethod symmetry_validator(value, values)

TorsionsBase.symmetry validator

classmethod top_validator(value, values)

TorsionsBase.top validator

classmethod torsions_validator(value, values)

TorsionsBase.torsions validator

classmethod trajectory_validator(value, values)

TorsionsBase.trajectory validator