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
|
from __future__ import annotations
from emmet.core.synthesis import (
OperationTypeEnum,
SynthesisSearchResultModel,
SynthesisTypeEnum,
)
from mp_api.client.core import BaseRester, MPRestError
class SynthesisRester(BaseRester[SynthesisSearchResultModel]):
suffix = "materials/synthesis"
document_model = SynthesisSearchResultModel # type: ignore
def search(
self,
keywords: list[str] | None = None,
synthesis_type: list[SynthesisTypeEnum] | None = None,
target_formula: str | None = None,
precursor_formula: str | None = None,
operations: list[OperationTypeEnum] | None = None,
condition_heating_temperature_min: float | None = None,
condition_heating_temperature_max: float | None = None,
condition_heating_time_min: float | None = None,
condition_heating_time_max: float | None = None,
condition_heating_atmosphere: list[str] | None = None,
condition_mixing_device: list[str] | None = None,
condition_mixing_media: list[str] | None = None,
num_chunks: int | None = None,
chunk_size: int | None = 10,
) -> list[SynthesisSearchResultModel] | list[dict]:
"""Search synthesis recipe text.
Arguments:
keywords (Optional[List[str]]): List of string keywords to search synthesis paragraph text with
synthesis_type (Optional[List[SynthesisTypeEnum]]): Type of synthesis to include
target_formula (Optional[str]): Chemical formula of the target material
precursor_formula (Optional[str]): Chemical formula of the precursor material
operations (Optional[List[OperationTypeEnum]]): List of operations that syntheses must have
condition_heating_temperature_min (Optional[float]): Minimal heating temperature
condition_heating_temperature_max (Optional[float]): Maximal heating temperature
condition_heating_time_min (Optional[float]): Minimal heating time
condition_heating_time_max (Optional[float]): Maximal heating time
condition_heating_atmosphere (Optional[List[str]]): Required heating atmosphere, such as "air", "argon"
condition_mixing_device (Optional[List[str]]): Required mixing device, such as "zirconia", "Al2O3".
condition_mixing_media (Optional[List[str]]): Required mixing media, such as "alcohol", "water"
num_chunks (Optional[int]): Maximum number of chunks of data to yield. None will yield all possible.
chunk_size (Optional[int]): Number of data entries per chunk.
Returns:
([SynthesisSearchResultModel], [dict]): List of synthesis documents or dictionaries.
"""
# Turn None and empty list into None
keywords = keywords or None
synthesis_type = synthesis_type or None
operations = operations or None
condition_heating_atmosphere = condition_heating_atmosphere or None
condition_mixing_device = condition_mixing_device or None
condition_mixing_media = condition_mixing_media or None
if keywords:
keywords = ",".join([word.strip() for word in keywords]) # type: ignore
synthesis_docs = self._query_resource(
criteria={
"keywords": keywords,
"synthesis_type": synthesis_type,
"target_formula": target_formula,
"precursor_formula": precursor_formula,
"operations": operations,
"condition_heating_temperature_min": condition_heating_temperature_min,
"condition_heating_temperature_max": condition_heating_temperature_max,
"condition_heating_time_min": condition_heating_time_min,
"condition_heating_time_max": condition_heating_time_max,
"condition_heating_atmosphere": condition_heating_atmosphere,
"condition_mixing_device": condition_mixing_device,
"condition_mixing_media": condition_mixing_media,
"_limit": chunk_size,
},
chunk_size=chunk_size,
num_chunks=num_chunks,
).get("data", None)
if synthesis_docs is None:
raise MPRestError("Cannot find any matches.")
return synthesis_docs
|
