from __future__ import annotations
import warnings
from typing import TYPE_CHECKING
from emmet.core.xas import XASDoc, validate_xas_spectrum_id
from pymatgen.core.periodic_table import Element
from mp_api.client.core import BaseRester, MPRestWarning
from mp_api.client.core.exceptions import MPRestError
if TYPE_CHECKING:
from typing import Any
from emmet.core.types.enums import XasEdge, XasType
[docs]
class XASRester(BaseRester):
suffix = "materials/xas"
document_model = XASDoc # type: ignore
primary_key = "task_id"
delta_backed = False
[docs]
def search(
self,
edge: XasEdge | None = None,
absorbing_element: Element | None = None,
formula: str | None = None,
chemsys: str | list[str] | None = None,
elements: list[str] | None = None,
task_ids: list[str] | None = None,
spectrum_type: XasType | 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,
_page: int | None = None,
_sort_fields: str | None = None,
**kwargs,
):
"""Query core XAS docs using a variety of search criteria.
Arguments:
edge (XasEdge): 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.
task_ids (str, List[str]): A single Task ID string or list of strings
(e.g., mp-149, [mp-149, mp-13]).
spectrum_type (XasType): 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.
_page (int or None) : Page of the results to skip to.
_sort_fields (str or None) : Field to sort on. Including a leading "-" sign will reverse sort order.
**kwargs : used for handling deprecated kwargs
Returns:
([MaterialsDoc]) List of material documents
"""
if "material_ids" in kwargs:
if task_ids:
raise MPRestError(
"You have specified both `task_ids` and the deprecated `material_ids` tag. "
"Please specify only `task_ids`."
)
task_ids = kwargs.pop("material_ids")
warnings.warn(
"`material_id` has been replaced by `task_id` in the xas endpoint. "
"Please migrate to using the newer field name and the `task_ids` kwarg "
"for searching.",
stacklevel=2,
category=MPRestWarning,
)
_locals = locals()
query_params: dict[str, Any] = {
k: _locals[k]
for k in ("edge", "spectrum_type", "formula", "_page", "_sort_fields")
if _locals.get(k) is not None
}
if absorbing_element:
query_params.update(
{
"absorbing_element": (
str(absorbing_element.symbol)
if isinstance(absorbing_element, Element)
else absorbing_element
)
}
)
for k in ("chemsys", "elements", "task_ids", "spectrum_ids"):
if (v := _locals.get(k)) is not None:
_v = [v] if isinstance(v, str) else v
if k == "spectrum_ids":
try:
for spectrum_id in k:
validate_xas_spectrum_id(spectrum_id)
except Exception:
raise MPRestError(
f"At least one spectrum_id in: {_v} is invalid."
" Try using the validate_xas_spectrum_id function from emmet.core.xas"
" to test your inputs."
)
query_params[k] = ",".join(_v)
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,
)
