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remove ase fixtures
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tests/conftest.py

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@@ -1,11 +1,7 @@
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import json
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from pathlib import Path
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import numpy as np
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import pytest
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from ase import Atoms
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from diffpy.structure import Atom, Lattice, Structure
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@pytest.fixture
@@ -31,45 +27,3 @@ def _load(filename):
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return "tests/testdata/" + filename
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return _load
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@pytest.fixture
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def build_ase_atom_object():
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"""Helper function to build an ASE.Atoms object for testing."""
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a = 5.409
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frac_coords = np.array(
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[
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[0.0, 0.0, 0.0],
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[0.5, 0.5, 0.5],
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[0.25, 0.25, 0.25],
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[0.75, 0.75, 0.75],
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]
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)
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cart_coords = frac_coords * a
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symbols = ["Zn", "Zn", "S", "S"]
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ase_zb = Atoms(symbols=symbols, positions=cart_coords, cell=[[a, 0, 0], [0, a, 0], [0, 0, a]], pbc=True)
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return ase_zb
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@pytest.fixture
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def build_diffpy_structure_object():
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"""Helper function to build a diffpy.structure.Structure object for
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testing."""
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a = 5.409
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frac_coords = np.array(
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[
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[0.0, 0.0, 0.0],
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[0.5, 0.5, 0.5],
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[0.25, 0.25, 0.25],
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[0.75, 0.75, 0.75],
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]
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)
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lattice = Lattice(base=[[a, 0, 0], [0, a, 0], [0, 0, a]])
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atoms = [
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Atom("Zn", frac_coords[0]),
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Atom("Zn", frac_coords[1]),
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Atom("S", frac_coords[2]),
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Atom("S", frac_coords[3]),
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]
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diffpy_zb = Structure(atoms=atoms, lattice=lattice)
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return diffpy_zb

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