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
|
from __future__ import annotations
from collections import defaultdict
from emmet.core.eos import EOSDoc
from mp_api.client.core import BaseRester
from mp_api.client.core.utils import validate_ids
class EOSRester(BaseRester[EOSDoc]):
suffix = "materials/eos"
document_model = EOSDoc # type: ignore
primary_key = "material_id"
def search(
self,
material_ids: str | list[str] | None = None,
energies: tuple[float, float] | None = None,
volumes: tuple[float, float] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
) -> list[EOSDoc] | list[dict]:
"""Query equations of state docs using a variety of search criteria.
Arguments:
material_ids (str, List[str]): Search for equation of states associated with the specified Material IDs
energies (Tuple[float,float]): Minimum and maximum energy in eV/atom to consider for EOS plot range.
volumes (Tuple[float,float]): Minimum and maximum volume in A³/atom to consider for EOS plot range.
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 EOSDoc to return data for.
Default is material_id only if all_fields is False.
Returns:
([EOSDoc], [dict]) List of equations of state docs or dictionaries.
"""
query_params = defaultdict(dict) # type: dict
if material_ids:
if isinstance(material_ids, str):
material_ids = [material_ids]
query_params.update({"material_ids": ",".join(validate_ids(material_ids))})
if volumes:
query_params.update({"volumes_min": volumes[0], "volumes_max": volumes[1]})
if energies:
query_params.update(
{"energies_min": energies[0], "energies_max": energies[1]}
)
query_params = {
entry: query_params[entry]
for entry in query_params
if query_params[entry] is not None
}
return super()._search(
num_chunks=num_chunks,
chunk_size=chunk_size,
all_fields=all_fields,
fields=fields,
**query_params,
)
|
