from __future__ import annotations
import warnings
from collections import defaultdict
from mp_api.client.core.utils import validate_ids
from emmet.core.elasticity import ElasticityDoc
from mp_api.client.core import BaseRester
[docs]
class ElasticityRester(BaseRester[ElasticityDoc]):
suffix = "materials/elasticity"
document_model = ElasticityDoc # type: ignore
primary_key = "material_id"
[docs]
def search_elasticity_docs(self, *args, **kwargs): # pragma: no cover
"""Deprecated."""
warnings.warn(
"MPRester.elasticity.search_elasticity_docs is deprecated. Please use MPRester.elasticity.search instead.",
DeprecationWarning,
stacklevel=2,
)
return self.search(*args, **kwargs)
[docs]
def search(
self,
material_ids: str | list[str] | None = None,
elastic_anisotropy: tuple[float, float] | None = None,
g_voigt: tuple[float, float] | None = None,
g_reuss: tuple[float, float] | None = None,
g_vrh: tuple[float, float] | None = None,
k_voigt: tuple[float, float] | None = None,
k_reuss: tuple[float, float] | None = None,
k_vrh: tuple[float, float] | None = None,
poisson_ratio: tuple[float, float] | None = None,
num_chunks: int | None = None,
chunk_size: int = 1000,
all_fields: bool = True,
fields: list[str] | None = None,
):
"""Query elasticity 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]).
elastic_anisotropy (Tuple[float,float]): Minimum and maximum value to consider for
the elastic anisotropy.
g_voigt (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Voigt average of the shear modulus.
g_reuss (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Reuss average of the shear modulus.
g_vrh (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Voigt-Reuss-Hill average of the shear modulus.
k_voigt (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Voigt average of the bulk modulus.
k_reuss (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Reuss average of the bulk modulus.
k_vrh (Tuple[float,float]): Minimum and maximum value in GPa to consider for
the Voigt-Reuss-Hill average of the bulk modulus.
poisson_ratio (Tuple[float,float]): Minimum and maximum value to consider for
Poisson's ratio.
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 ElasticityDoc to return data for.
Default is material_id and prett-formula if all_fields is False.
Returns:
([ElasticityDoc]) List of elasticity 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 k_voigt:
query_params.update({"k_voigt_min": k_voigt[0], "k_voigt_max": k_voigt[1]})
if k_reuss:
query_params.update({"k_reuss_min": k_reuss[0], "k_reuss_max": k_reuss[1]})
if k_vrh:
query_params.update({"k_vrh_min": k_vrh[0], "g_vrh_max": k_vrh[1]})
if g_voigt:
query_params.update({"g_voigt_min": g_voigt[0], "g_voigt_max": g_voigt[1]})
if g_reuss:
query_params.update({"g_reuss_min": g_reuss[0], "g_reuss_max": g_reuss[1]})
if g_vrh:
query_params.update({"g_vrh_min": g_vrh[0], "g_vrh_max": g_vrh[1]})
if elastic_anisotropy:
query_params.update(
{
"elastic_anisotropy_min": elastic_anisotropy[0],
"elastic_anisotropy_max": elastic_anisotropy[1],
}
)
if poisson_ratio:
query_params.update(
{"poisson_min": poisson_ratio[0], "poisson_max": poisson_ratio[1]}
)
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,
)
