from __future__ import annotations
from emmet.core.xas import Edge, Type, XASDoc
from pymatgen.core.periodic_table import Element
from mp_api.client.core import BaseRester
from mp_api.client.core.utils import validate_ids
[docs]
class XASRester(BaseRester[XASDoc]):
suffix = "materials/xas"
document_model = XASDoc # type: ignore
primary_key = "spectrum_id"
[docs]
def search(
self,
edge: Edge | None = None,
absorbing_element: Element | None = None,
formula: str | None = None,
chemsys: str | list[str] | None = None,
elements: list[str] | None = None,
material_ids: list[str] | None = None,
spectrum_type: Type | None = None,
spectrum_ids: str | list[str] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
):
"""Query core XAS docs using a variety of search criteria.
Arguments:
edge (Edge): The absorption edge (e.g. K, L2, L3, L2,3).
absorbing_element (Element): The absorbing element.
formula (str): A formula including anonymized formula
or wild cards (e.g., Fe2O3, ABO3, Si*).
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.
material_ids (str, List[str]): A single Material ID string or list of strings
(e.g., mp-149, [mp-149, mp-13]).
spectrum_type (Type): Spectrum type (e.g. EXAFS, XAFS, or XANES).
spectrum_ids (str, List[str]): A single Spectrum ID string or list of strings
(e.g., mp-149-XANES-Li-K, [mp-149-XANES-Li-K, mp-13-XANES-Li-K]).
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 MaterialsCoreDoc to return data for.
Default is material_id, last_updated, and formula_pretty if all_fields is False.
Returns:
([MaterialsDoc]) List of material documents
"""
query_params = {}
if edge:
query_params.update({"edge": edge})
if absorbing_element:
query_params.update(
{
"absorbing_element": str(absorbing_element.symbol)
if type(absorbing_element) == Element
else absorbing_element
}
)
if spectrum_type:
query_params.update({"spectrum_type": spectrum_type})
if formula:
query_params.update({"formula": formula})
if chemsys:
if isinstance(chemsys, str):
chemsys = [chemsys]
query_params.update({"chemsys": ",".join(chemsys)})
if elements:
query_params.update({"elements": ",".join(elements)})
if material_ids:
if isinstance(material_ids, str):
material_ids = [material_ids]
query_params.update({"material_ids": ",".join(validate_ids(material_ids))})
if spectrum_ids:
if isinstance(spectrum_ids, str):
spectrum_ids = [spectrum_ids]
query_params.update({"spectrum_ids": ",".join(spectrum_ids)})
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,
)
