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import pytest
from pymatgen.analysis.diffraction.xrd import WAVELENGTHS
from pymatgen.core import Element, Lattice, Structure
from emmet.core.xrd import Edge, XRDDoc
@pytest.fixture
def structure():
test_latt = Lattice.cubic(3.0)
test_struc = Structure(lattice=test_latt, species=["Fe"], coords=[[0, 0, 0]])
return test_struc
@pytest.mark.parametrize("target", list(WAVELENGTHS.keys()))
def test_target_detection(structure, target):
doc = XRDDoc.from_structure(
structure=structure,
spectrum_id="test-1",
material_id="test-1",
wavelength=WAVELENGTHS[target],
)
target_element = Element(target[:2])
target_edge = Edge(target[2:])
assert doc.target == target_element
assert doc.edge == target_edge
@pytest.mark.parametrize("target", list(WAVELENGTHS.keys()))
def test_from_target(structure, target):
target_element = Element(target[:2])
target_edge = Edge(target[2:])
doc = XRDDoc.from_target(
structure=structure,
material_id="test-1",
target=target_element,
edge=target_edge,
)
assert doc.target == target_element
assert doc.edge == target_edge
def test_schema():
XRDDoc.schema()
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