def test_basicprop(self): from soprano.utils import cart2abc from soprano.properties.basic import (LatticeCart, LatticeABC, CalcEnergy) cell = np.array([[1, 0, 0], [0, 2, 0], [0, 0.5, 3.0]]) a = Atoms(cell=cell) linLatt = LatticeCart(shape=(9,)) degLatt = LatticeABC(deg=True) ans = np.array(cell).reshape((9,)) self.assertTrue(np.all(linLatt(a) == ans)) ans = cart2abc(cell) ans[1, :] *= 180.0/np.pi self.assertTrue(np.all(degLatt(a) == ans))
def parsegene_latt_ang(c): return np.array(LatticeABC.get(c))[:, 1]