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from typing import List
import numpy as np
import pytest
from monty.serialization import loadfn
from pymatgen.analysis.elasticity import Deformation, Strain, Stress
from pymatgen.core.tensors import Tensor, TensorMapping
from emmet.core.elasticity import (
ElasticityDoc,
generate_derived_fitting_data,
generate_primary_fitting_data,
)
@pytest.fixture(scope="session")
def fitting_data(test_dir):
"""Primary fitting data"""
data = loadfn(test_dir / "elasticity/SiC_fitting_data.json")
structure = data["structure"]
deformations = [Deformation(x) for x in data["deformations"]]
stresses = [Stress(x) for x in data["stresses"]]
equilibrium_stress = Stress(data["equilibrium_stress"])
return structure, deformations, stresses, equilibrium_stress
@pytest.fixture(scope="session")
def reference_data(test_dir):
"""Reference data"""
data = loadfn(test_dir / "elasticity/SiC_reference_data.json")
derived_strains = [Strain(x) for x in data["derived_strains"]]
derived_stresses = [Stress(x) for x in data["derived_stresses"]]
elastic_tensor_raw = data["elastic_tensor_raw"]
return derived_strains, derived_stresses, elastic_tensor_raw
def test_generate_derived_fitting_data(fitting_data, reference_data):
structure, deformations, stresses, equilibrium_stress = fitting_data
ref_d_strains, ref_d_stresses, _ = reference_data
strains, _, _, _ = generate_primary_fitting_data(deformations, stresses)
_, d_strains, d_stresses, _ = generate_derived_fitting_data(
structure, strains, stresses
)
def sequence_of_tensors_equal(a: List[Tensor], b: List[Tensor]):
mapping = TensorMapping(
tensors=a, values=[None for _ in range(len(a))], tol=1e-5
)
for i, x in enumerate(b):
if x not in mapping:
raise AssertionError(
f"Cannot find a corresponding tensor in `a` that matches tensor "
f"{i} in `b`"
)
sequence_of_tensors_equal(d_strains, ref_d_strains)
sequence_of_tensors_equal(d_stresses, ref_d_stresses)
def test_from_deformations_and_stresses(fitting_data, reference_data):
structure, deformations, stresses, equilibrium_stress = fitting_data
_, _, ref_elastic_tensor = reference_data
doc = ElasticityDoc.from_deformations_and_stresses(
structure=structure,
deformations=deformations,
stresses=stresses,
equilibrium_stress=equilibrium_stress,
material_id=1,
)
assert np.allclose(doc.elastic_tensor.raw, ref_elastic_tensor, atol=1e-6)
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