1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
|
from __future__ import annotations
from emmet.core.molecules.vibration import VibrationDoc
from emmet.core.mpid import MPculeID
from mp_api.client.core import BaseRester
class MoleculesVibrationRester(BaseRester[VibrationDoc]):
suffix = "molecules/vibrations"
document_model = VibrationDoc
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,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
):
"""Query molecules vibration 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]).
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:
([VibrationDoc]) List of molecule vibration documents
"""
query_params = {} # type: dict
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)})
return super()._search(
num_chunks=num_chunks,
chunk_size=chunk_size,
all_fields=all_fields,
fields=fields,
**query_params,
)
|
