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from __future__ import annotations
from collections import defaultdict
from emmet.core.absorption import AbsorptionDoc
from mp_api.client.core import BaseRester
from mp_api.client.core.utils import validate_ids
class AbsorptionRester(BaseRester[AbsorptionDoc]):
suffix = "materials/absorption"
document_model = AbsorptionDoc # type: ignore
primary_key = "material_id"
def search(
self,
material_ids: str | list[str] | None = None,
chemsys: str | list[str] | None = None,
elements: list[str] | None = None,
exclude_elements: list[str] | None = None,
formula: list[str] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
) -> list[AbsorptionDoc] | list[dict]:
"""Query for optical absorption spectra data.
Arguments:
material_ids (str, List[str]): Search for optical absorption data associated with the specified Material IDs
chemsys (str, List[str]): A chemical system or list of chemical systems
(e.g., Li-Fe-O, Si-*, [Si-O, Li-Fe-P]).
elements (List[str]): A list of elements.
exclude_elements (List[str]): A list of elements to exclude.
formula (str, List[str]): A formula including anonymized formula
or wild cards (e.g., Fe2O3, ABO3, Si*). A list of chemical formulas can also be passed
(e.g., [Fe2O3, ABO3]).
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 AbsorptionDoc to return data for.
Returns:
([AbsorptionDoc], [dict]) List of optical absorption documents or dictionaries.
"""
query_params = defaultdict(dict) # type: dict
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)})
if material_ids:
if isinstance(material_ids, str):
material_ids = [material_ids]
query_params.update({"material_ids": ",".join(validate_ids(material_ids))})
query_params = {
entry: query_params[entry]
for entry in query_params
if query_params[entry] is not None
}
return super()._search(
formulae=formula,
num_chunks=num_chunks,
chunk_size=chunk_size,
all_fields=all_fields,
fields=fields,
**query_params,
)
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