from __future__ import annotations from emmet.core.molecules.redox import RedoxDoc from emmet.core.mpid import MPculeID from mp_api.client.core import BaseRester class MoleculesRedoxRester(BaseRester[RedoxDoc]): suffix = "molecules/redox" document_model = RedoxDoc primary_key = "property_id" def search( self, molecule_ids: MPculeID | list[MPculeID] | None = None, property_ids: str | list[str] | None = None, charge: int | None = None, spin_multiplicity: int | None = None, level_of_theory: str | None = None, solvent: str | None = None, lot_solvent: str | None = None, formula: str | list[str] | None = None, elements: list[str] | None = None, exclude_elements: list[str] | None = None, chemsys: str | list[str] | None = None, electrode: str | None = None, min_reduction_potential: float | None = None, max_reduction_potential: float | None = None, min_oxidation_potential: float | None = None, max_oxidation_potential: float | None = None, electron_affinity: tuple[float, float] | None = None, ionization_energy: tuple[float, float] | None = None, reduction_energy: tuple[float, float] | None = None, reduction_free_energy: tuple[float, float] | None = None, oxidation_energy: tuple[float, float] | None = None, oxidation_free_energy: tuple[float, float] | None = None, num_chunks: int | None = None, chunk_size: int = 1000, all_fields: bool = True, fields: list[str] | None = None, ): """Query molecules redox docs using a variety of search criteria. Arguments: molecule_ids (MPculeID, List[MPculeID]): List of Materials Project Molecule IDs (MPculeIDs) to return data for. property_ids (str, List[str]): List of property IDs to return data for. charge (Tuple[int, int]): Minimum and maximum charge for the molecule. spin_multiplicity (Tuple[int, int]): Minimum and maximum spin for the molecule. level_of_theory (str): Desired level of theory (e.g. "wB97X-V/def2-TZVPPD/SMD") solvent (str): Desired solvent (e.g. "SOLVENT=WATER") lot_solvent (str): Desired combination of level of theory and solvent (e.g. "wB97X-V/def2-TZVPPD/SMD(SOLVENT=THF)") formula (str, List[str]): An alphabetical formula or list of formulas (e.g. "C2 Li2 O4", ["C2 H4", "C2 H6"]). elements (List[str]): A list of elements. exclude_elements (List(str)): List of elements to exclude. chemsys (str, List[str]): A chemical system, list of chemical systems (e.g., Li-C-O, [C-O-H-N, Li-N]). electrode (str): For redox potential queries, a string representation of the reference electrode (currently accepted: "H", "Li", "Mg", "Ca") min_reduction_potential (float): Minimum reduction potential considered max_reduction_potential (float): Maximum reduction potential considered min_oxidation_potential (float): Minimum oxidation potential considered max_oxidation_potential (float): Maximum oxidation potential considered electron_affinity (Tuple[float, float]): Minimum and maximum electron affinities ionization_energy (Tuple[float, float]): Minimum and maximum ionization energies reduction_energy (Tuple[float, float]): Minimum and maximum reduction energies reduction_free_energy (Tuple[float, float]): Minimum and maximum reduction free energies oxidation_energy (Tuple[float, float]): Minimum and maximum oxidation energies oxidation_free_energy (Tuple[float, float]): Minimum and maximum oxidation free energies num_chunks (int): Maximum number of chunks of data to yield. None will yield all possible. chunk_size (int): Number of data entries per chunk. all_fields (bool): Whether to return all fields in the document. Defaults to True. fields (List[str]): List of fields in MoleculeDoc to return data for. Default is "molecule_id", "property_id", "solvent", "method", "last_updated" if all_fields is False. Returns: ([RedoxDoc]) List of molecule redox documents """ query_params = {} # type: dict min_max = [ "electron_affinity", "ionization_energy", "reduction_energy", "reduction_free_energy", "oxidation_energy", "oxidation_free_energy", ] for param, value in locals().items(): if param in min_max and value: if isinstance(value, (int, float)): value = (value, value) query_params.update( { f"{param}_min": value[0], f"{param}_max": value[1], } ) if molecule_ids: if isinstance(molecule_ids, str): molecule_ids = [molecule_ids] query_params.update({"molecule_ids": ",".join(molecule_ids)}) if property_ids: if isinstance(property_ids, str): property_ids = [property_ids] query_params.update({"property_ids": ",".join(property_ids)}) if charge: query_params.update({"charge": charge}) if spin_multiplicity: query_params.update({"spin_multiplicity": spin_multiplicity}) if level_of_theory: query_params.update({"level_of_theory": level_of_theory}) if solvent: query_params.update({"solvent": solvent}) if lot_solvent: query_params.update({"lot_solvent": lot_solvent}) if formula: if isinstance(formula, str): formula = [formula] query_params.update({"formula": ",".join(formula)}) if chemsys: if isinstance(chemsys, str): chemsys = [chemsys] query_params.update({"chemsys": ",".join(chemsys)}) if elements: query_params.update({"elements": ",".join(elements)}) if exclude_elements: query_params.update({"exclude_elements": ",".join(exclude_elements)}) if electrode: query_params.update({"electrode": electrode}) if min_reduction_potential: query_params.update({"min_reduction_potential": min_reduction_potential}) if max_reduction_potential: query_params.update({"max_reduction_potential": max_reduction_potential}) if min_oxidation_potential: query_params.update({"min_oxidation_potential": min_oxidation_potential}) if max_oxidation_potential: query_params.update({"max_oxidation_potential": max_oxidation_potential}) return super()._search( num_chunks=num_chunks, chunk_size=chunk_size, all_fields=all_fields, fields=fields, **query_params, )