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)