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from __future__ import annotations
from collections import defaultdict
from emmet.core.substrates import SubstratesDoc
from mp_api.client.core import BaseRester
class SubstratesRester(BaseRester[SubstratesDoc]):
suffix = "materials/substrates"
document_model = SubstratesDoc # type: ignore
primary_key = "film_id"
def search(
self,
area: tuple[float, float] | None = None,
energy: tuple[float, float] | None = None,
film_id: str | None = None,
film_orientation: list[int] | None = None,
substrate_id: str | None = None,
substrate_formula: str | None = None,
substrate_orientation: list[int] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
) -> list[SubstratesDoc] | list[dict]:
"""Query substrate docs using a variety of search criteria.
Arguments:
area (Tuple[float,float]): Minimum and maximum volume in Ų to consider for the minimum coincident
interface area range.
energy (Tuple[float,float]): Minimum and maximum energy in meV to consider for the elastic energy range.
film_id (str): Materials Project ID of the film material.
film_orientation (List[int]): Vector indicating the surface orientation of the film material.
substrate_id (str): Materials Project ID of the substrate material.
substrate_formula (str): Reduced formula of the substrate material.
substrate_orientation (List[int]): Vector indicating the surface orientation of the substrate material.
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 SubstratesDoc to return data for.
Default is the film_id and substrate_id only if all_fields is False.
Returns:
([SubstratesDoc], [dict]) List of substrate documents or dictionaries.
"""
query_params = defaultdict(dict) # type: dict
if film_id:
query_params.update({"film_id": film_id})
if substrate_id:
query_params.update({"sub_id": substrate_id})
if substrate_formula:
query_params.update({"sub_form": substrate_formula})
if film_orientation:
query_params.update(
{"film_orientation": ",".join([str(i) for i in film_orientation])}
)
if substrate_orientation:
query_params.update(
{
"substrate_orientation": ",".join(
[str(i) for i in substrate_orientation]
)
}
)
if area:
query_params.update({"area_min": area[0], "area_max": area[1]})
if energy:
query_params.update({"energy_min": energy[0], "energy_max": energy[1]})
query_params = {
entry: query_params[entry]
for entry in query_params
if query_params[entry] is not None
}
return super()._search(
**query_params,
num_chunks=num_chunks,
chunk_size=chunk_size,
all_fields=all_fields,
fields=fields,
)
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