def test2(): lattice = Crystal2DLattice.square(a=1.0) elements = ['H', 'He', 'B', 'C', 'N', 'O', 'Ar'] for element in elements: xatom = BasisAtom(element, lattice=lattice) assert_equal(xatom.element, element) assert_equal(xatom.m, xatom.mass) xatom = BasisAtom() for c in ('x', 'y', 'z'): assert_equal(getattr(xatom, c), 0.0)
def test6(): a = np.sqrt(3) * aCC l1 = Crystal2DLattice.square(a) l2 = Crystal2DLattice.square(2 * a) assert_true(l1 < l2) assert_true(np.allclose(2 * l1.a, l2.a))
def test3(): a = np.sqrt(3) * aCC latt = Crystal2DLattice(a=a, b=a, gamma=90) square = Crystal2DLattice.square(a) assert_equal(latt, square)
def test3(): lattice = Crystal2DLattice.square(a=1.0) atom = BasisAtom('C', lattice=lattice) print(atom)
def test6(): a = np.sqrt(3) * aCC l1 = Crystal2DLattice.square(a) l2 = Crystal2DLattice.square(2 * a) assert_true(l1 < l2) assert_true(np.allclose(2 * l1.a, l2.a))
def test3(): a = np.sqrt(3) * aCC latt = Crystal2DLattice(a=a, b=a, gamma=90) square = Crystal2DLattice.square(a) assert_equal(latt, square)