def test_unique(self):
# AB == BA - one structure
O = OqmdInterface()
atoms_data = O.get_atoms_for_prototype(chemical_formula='TiMo',
proto_name='AB_4_ab_ab_186')
atoms = [a['atoms'] for a in atoms_data]
assert len(atoms) == 1
# ABC3 != BAC3 - two structures
atoms_data = O.get_atoms_for_prototype(chemical_formula='TiMoO3',
proto_name='ABC3_1_a_a_b_160')
atoms = [a['atoms'] for a in atoms_data]
assert len(atoms) == 2
def test_get_same_formula(self):
# Should get same formula if exists
O = OqmdInterface()
atoms_data = O.get_atoms_for_prototype(chemical_formula='TiO2',
proto_name='AB2_2_a_f_136')[0]
assert atoms_data['chemical_formula'] == atoms_data['original_formula']
def test_substitute_atoms(self):
O = OqmdInterface()
atoms_data = O.get_atoms_for_prototype(chemical_formula='TiMoO2',
proto_name='ABC2_2_a_c_f_194')[0]
atoms = atoms_data['atoms']
atoms_list = O.substitute_atoms(
atoms, new_symbols=['Nb', 'V', 'O', 'O'])
assert len(atoms_list) == 2
