def _overridden_potcar(self):
result = {}
if self.args.overridden_potcar:
result.update(potcar_str2dict(self.args.overridden_potcar))
return result
def test_none():
assert potcar_str2dict(None) == {}
def test_incorrect_element_potcar_error():
with pytest.raises(ValueError):
potcar_str2dict(["MgHH", "Mg"])
def test_mutliple_potcars_for_same_element_error():
with pytest.raises(ValueError):
potcar_str2dict(["Mg_pv", "Mg"])
def test_str():
expected = {"Mg": "Mg_pv"}
actual = potcar_str2dict("Mg_pv")
assert actual == expected
def test_list():
expected = {"Mg": "Mg_pv", "O": "O_h"}
actual = potcar_str2dict(["Mg_pv", "O_h"])
assert actual == expected