def test_sym_rot_adj_cell(filter): print("SYM POS+CELL ROT") at_init, at_rot = setup_cell() at_sym_3_rot = at_init.copy() at_sym_3_rot.set_constraint( FixSymmetry(at_sym_3_rot, adjust_positions=True, adjust_cell=True)) di, df = symmetrized_optimisation(at_sym_3_rot, filter) assert di["number"] == 229 and is_subgroup(sub_data=di, sup_data=df)
def test_sym_adj_pot(filter): print("SYM POS") at_init, at_rot = setup_cell() at_sym_2 = at_init.copy() at_sym_2.set_constraint( FixSymmetry(at_sym_2, adjust_positions=True, adjust_cell=False)) di, df = symmetrized_optimisation(at_sym_2, filter) assert di["number"] == 229 and not is_subgroup(sub_data=di, sup_data=df)
def test_no_sym_rotated(filter): print("NO SYM ROT") at_init, at_rot = setup_cell() at_unsym_rot = at_rot.copy() di, df = symmetrized_optimisation(at_unsym_rot, filter) assert di["number"] == 229 and not is_subgroup(sub_data=di, sup_data=df)