File: test_bulk.py

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def test_bulk():
    from ase.build import bulk
    a1 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23) * (1, 2, 1)
    a2 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23, orthorhombic=True)
    a1.cell = a2.cell
    a1.wrap()
    assert abs(a1.positions - a2.positions).max() < 1e-14