def test_fold_coords():
actual = Structure(Lattice.monoclinic(a=1, b=1, c=1, beta=20),
species=["H"],
coords=[[0.5, 0, 0.49]])
fold_coords_in_structure(actual, [0, 0, 0])
expected = Structure(Lattice.monoclinic(a=1, b=1, c=1, beta=20),
species=["H"],
coords=[[-0.5, 0, 0.49]])
assert actual == expected
def complex_monoclinic():
lattice = Lattice.monoclinic(3, 4, 5, 100)
coords = [[0.0, 0.0, 0.0], [0.1, 0.0, 0.0], [0.9, 0.0, 0.0],
[0.2, 0.0, 0.0], [0.8, 0.0, 0.0]]
return IStructure(lattice=lattice,
species=["H", "He", "He", "He", "He"],
coords=coords)
def complex_monoclinic_structure():
coords = [[0.0, 0.0, 0.0],
[0.1, 0.0, 0.0],
[0.9, 0.0, 0.0],
[0.2, 0.0, 0.0],
[0.8, 0.0, 0.0],
]
return Structure(lattice=Lattice.monoclinic(10, 20, 30, 75),
species=["H", "He", "He", "He", "He"],
coords=coords)
def c_centered_monoclinic():
lattice = Lattice.monoclinic(3, 4, 5, 100)
coords = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
return IStructure(lattice=lattice, species=["H", "H"], coords=coords)
def monoclinic():
lattice = Lattice.monoclinic(3, 4, 5, 100)
coords = [[0.0, 0.0, 0.0]]
return IStructure(lattice=lattice, species=["H"], coords=coords)
