from __future__ import annotations
from emmet.core.molecules.thermo import MoleculeThermoDoc
from emmet.core.mpid import MPculeID
from mp_api.client.core import BaseRester
[docs]
class MoleculesThermoRester(BaseRester[MoleculeThermoDoc]):
suffix = "molecules/thermo"
document_model = MoleculeThermoDoc
primary_key = "property_id"
[docs]
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,
correction_level_of_theory: str | None = None,
correction_solvent: str | None = None,
correction_lot_solvent: str | None = None,
combined_lot_solvent: str | None = None,
electronic_energy: tuple[float, float] | None = None,
zero_point_energy: tuple[float, float] | None = None,
total_enthalpy: tuple[float, float] | None = None,
total_entropy: tuple[float, float] | None = None,
translational_enthalpy: tuple[float, float] | None = None,
rotational_enthalpy: tuple[float, float] | None = None,
vibrational_enthalpy: tuple[float, float] | None = None,
translational_entropy: tuple[float, float] | None = None,
rotational_entropy: tuple[float, float] | None = None,
vibrational_entropy: tuple[float, float] | None = None,
free_energy: tuple[float, float] | 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,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
):
"""Query molecules thermo 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)")
correction_level_of_theory (str): Desired correction level of theory (e.g. "wB97X-V/def2-TZVPPD/SMD")
correction_solvent (str): Desired correction solvent (e.g. "SOLVENT=WATER")
correction_lot_solvent (str): Desired correction combination of level of theory and solvent
(e.g. "wB97X-V/def2-TZVPPD/SMD(SOLVENT=THF)")
combined_lot_solvent (str): Desired combination of level of theory and solvent including both main
thermo calculation and single-point energy correction
(e.g. "wB97X-D/def2-SVPD/VACUUM//wB97X-V/def2-TZVPPD/SMD(SOLVENT=THF)")
electronic_energy (Tuple[float, float]): Minimum and maximum electronic energy
zero_point_energy (Tuple[float, float]): Minimum and maximum zero-point energy
total_enthalpy (Tuple[float, float]): Minimum and maximum total enthalpy
total_entropy (Tuple[float, float]): Minimum and maximum total entropy
translational_enthalpy (Tuple[float, float]): Minimum and maximum translational enthalpy
rotational_enthalpy (Tuple[float, float]): Minimum and maximum rotational enthalpy
vibrational_enthalpy (Tuple[float, float]): Minimum and maximum vibrational enthalpy
translational_entropy (Tuple[float, float]): Minimum and maximum translational enthalpy
rotational_entropy (Tuple[float, float]): Minimum and maximum rotational enthalpy
vibrational_entropy (Tuple[float, float]): Minimum and maximum vibrational enthalpy
free_energy (Tuple[float, float]): Minimum and maximum free energy
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]), or single formula (e.g., C2 H4).
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:
([MoleculeThermoDoc]) List of molecule thermo documents
"""
query_params = {} # type: dict
min_max = [
"electronic_energy",
"zero_point_energy",
"total_enthalpy",
"total_entropy",
"translational_enthalpy",
"rotational_enthalpy",
"vibrational_enthalpy",
"translational_entropy",
"rotational_entropy",
"vibrational_entropy",
"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 correction_level_of_theory:
query_params.update(
{"correction_level_of_theory": correction_level_of_theory}
)
if correction_solvent:
query_params.update({"correction_solvent": correction_solvent})
if correction_lot_solvent:
query_params.update({"correction_lot_solvent": correction_lot_solvent})
if combined_lot_solvent:
query_params.update({"combined_lot_solvent": combined_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)})
return super()._search(
num_chunks=num_chunks,
chunk_size=chunk_size,
all_fields=all_fields,
fields=fields,
**query_params,
)
