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from __future__ import annotations
from collections import defaultdict
from emmet.core.bonds import BondingDoc
from mp_api.client.core import BaseRester
from mp_api.client.core.utils import validate_ids
class BondsRester(BaseRester[BondingDoc]):
suffix = "materials/bonds"
document_model = BondingDoc # type: ignore
primary_key = "material_id"
def search(
self,
material_ids: str | list[str] | None = None,
coordination_envs: list[str] | None = None,
coordination_envs_anonymous: list[str] | None = None,
max_bond_length: tuple[float, float] | None = None,
mean_bond_length: tuple[float, float] | None = None,
min_bond_length: tuple[float, float] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
) -> list[BondingDoc] | list[dict]:
"""Query bonding docs using a variety of search criteria.
Arguments:
material_ids (str, List[str]): Search for bonding data for the specified Material IDs
coordination_envs (List[str]): List of coordination environments to consider (e.g. ['Mo-S(6)', 'S-Mo(3)']).
coordination_envs_anonymous (List[str]): List of anonymous coordination environments to consider
(e.g. ['A-B(6)', 'A-B(3)']).
max_bond_length (Tuple[float,float]): Minimum and maximum value for the maximum bond length
in the structure to consider.
mean_bond_length (Tuple[float,float]): Minimum and maximum value for the mean bond length
in the structure to consider.
min_bond_length (Tuple[float,float]): Minimum and maximum value for the minimum bond length
in the structure to consider.
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 DielectricDoc to return data for.
Default is material_id and last_updated if all_fields is False.
Returns:
([BondingDoc], [dict]) List of bonding documents 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 max_bond_length:
query_params.update(
{
"max_bond_length_min": max_bond_length[0],
"max_bond_length_max": max_bond_length[1],
}
)
if min_bond_length:
query_params.update(
{
"min_bond_length_min": min_bond_length[0],
"min_bond_length_max": min_bond_length[1],
}
)
if mean_bond_length:
query_params.update(
{
"mean_bond_length_min": mean_bond_length[0],
"mean_bond_length_max": mean_bond_length[1],
}
)
if coordination_envs is not None:
query_params.update({"coordination_envs": ",".join(coordination_envs)})
if coordination_envs_anonymous is not None:
query_params.update(
{"coordination_envs_anonymous": ",".join(coordination_envs_anonymous)}
)
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,
)
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