def test_new_with_decorators(self):
"""Testing AbinitInput.new_with_decorators."""
spinor_deco = ideco.SpinDecorator("spinor")
smearing_deco = ideco.SmearingDecorator("nosmearing")
new_inp = self.si_ebands.new_with_decorators(spinor_deco)
new_inp = self.si_ebands.new_with_decorators(
[spinor_deco, smearing_deco])
def test_dict_methods(self):
""" Testing AbinitInput dict methods """
inp = ebands_input(abidata.cif_file("si.cif"), abidata.pseudos("14si.pspnc"), kppa=10, ecut=2)[0]
inp = ideco.SpinDecorator("spinor")(inp)
inp_dict = inp.as_dict()
#self.assertIsInstance(inp_dict['abi_kwargs'], collections.OrderedDict)
assert "abi_args" in inp_dict and len(inp_dict["abi_args"]) == len(inp)
assert all(k in inp for k, _ in inp_dict["abi_args"])
self.assertPMGSONable(inp)
def test_spin_decorator(self):
"""Testing spin decorator."""
spinor_deco = ideco.SpinDecorator("spinor")
self.assertMSONable(spinor_deco)
print(spinor_deco)
new_inp = spinor_deco(self.si_ebands)
print(new_inp)
# kptopt is set to 4 if non-collinear magnetism and kptopt == 3 is not specified.
for dt in new_inp:
assert dt["nsppol"] == 1 and dt["nspinor"] == 2 and dt["kptopt"] == 4
#self.validate_inp(new_inp)
# kptopt should not be changes if it's set to 3 and non-collinear magnetism
inp_with_kpt3 = self.si_ebands.deepcopy()
inp_with_kpt3.kptopt = 3
