def _generate_potcar_incar_settings(self, input_options):
symbol_list = create_symbol_list(self._structure)
self._potcar = generate_potcar(symbol_list=symbol_list,
**input_options.potcar_options)
incar_settings_generator = \
IncarSettingsGenerator(self._structure.composition,
symbol_list,
self._num_kpts,
self._num_kpt_factor,
self._potcar,
**input_options.incar_settings_options)
self._incar_settings = incar_settings_generator.incar_settings
def test_valence_orbitals_from_potcar():
potcar_single = generate_potcar(["Mg"], xc=Xc.pbe)[0]
assert valence_orbitals_from_potcar(potcar_single) == "(3s)2"
def test_not_exist(Bk_symbol):
with pytest.raises(ViseNoPotcarError):
generate_potcar(Bk_symbol, Xc.pbe)
def test_normal_largest_z(max_z_Cm_symbol):
potcar = generate_potcar(max_z_Cm_symbol, Xc.pbe)
expected = " PAW_PBE Cm 17Jan2011 "
assert str(potcar).split("\n")[0] == expected
def test_gw(mg_symbol):
potcar = generate_potcar(mg_symbol, Xc.pbe, potcar_set=PotcarSet.gw)
expected = " PAW_PBE Mg_GW 13Apr2007 "
assert str(potcar).split("\n")[0] == expected
def test_mp_relax_set_mg(mg_symbol):
potcar = generate_potcar(mg_symbol,
Xc.pbe,
potcar_set=PotcarSet.mp_relax_set)
expected = " PAW_PBE Mg_pv 13Apr2007".split()
assert str(potcar).split("\n")[0].split() == expected
def test_normal_mg(mg_symbol):
potcar = generate_potcar(mg_symbol, Xc.pbe)
expected = " PAW_PBE Mg 13Apr2007".split()
assert str(potcar).split("\n")[0].split() == expected