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)