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from __future__ import annotations
from collections import defaultdict
from emmet.core.surface_properties import SurfacePropDoc
from mp_api.client.core import BaseRester
from mp_api.client.core.utils import validate_ids
class SurfacePropertiesRester(BaseRester[SurfacePropDoc]):
suffix = "materials/surface_properties"
document_model = SurfacePropDoc # type: ignore
primary_key = "material_id"
def search(
self,
material_ids: str | list[str] | None = None,
has_reconstructed: bool | None = None,
shape_factor: tuple[float, float] | None = None,
surface_energy_anisotropy: tuple[float, float] | None = None,
weighted_surface_energy: tuple[float, float] | None = None,
weighted_work_function: tuple[float, float] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
) -> list[SurfacePropDoc] | list[dict]:
"""Query surface properties docs using a variety of search criteria.
Arguments:
material_ids (str, List[str]): A single Material ID string or list of strings
(e.g., mp-149, [mp-149, mp-13]).
has_reconstructed (bool): Whether the entry has any reconstructed surfaces.
shape_factor (Tuple[float,float]): Minimum and maximum shape factor values to consider.
surface_energy_anisotropy (Tuple[float,float]): Minimum and maximum surface energy anisotropy values to
consider.
weighted_surface_energy (Tuple[float,float]): Minimum and maximum weighted surface energy in J/m² to
consider.
weighted_work_function (Tuple[float,float]): Minimum and maximum weighted work function in eV 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 SurfacePropDoc to return data for.
Default is material_id only if all_fields is False.
Returns:
([SurfacePropDoc], [dict]) List of surface properties documents
"""
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 weighted_surface_energy:
query_params.update(
{
"weighted_surface_energy_min": weighted_surface_energy[0],
"weighted_surface_energy_max": weighted_surface_energy[1],
}
)
if weighted_work_function:
query_params.update(
{
"weighted_work_function_min": weighted_work_function[0],
"weighted_work_function_max": weighted_work_function[1],
}
)
if surface_energy_anisotropy:
query_params.update(
{
"surface_anisotropy_min": surface_energy_anisotropy[0],
"surface_anisotropy_max": surface_energy_anisotropy[1],
}
)
if shape_factor:
query_params.update(
{
"shape_factor_min": shape_factor[0],
"shape_factor_max": shape_factor[1],
}
)
if has_reconstructed is not None:
query_params.update({"has_reconstructed": has_reconstructed})
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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