def test_potcar_from_linklist(with_pbe_potcars, multi_component_structure):
from aiida_cusp.data.inputs.vasp_potcar import VaspPotcarFile
from aiida_cusp.data.inputs.vasp_poscar import VaspPoscarData
poscar = VaspPoscarData(structure=multi_component_structure)
potmap = VaspPotcarData.from_structure(multi_component_structure, 'pbe')
complete_potcar = VaspPotcarData.potcar_from_linklist(poscar, potmap)
# build the expected potcar
potcar_contents = []
for symbol in poscar.get_poscar().site_symbols:
potcar_file = VaspPotcarFile.from_tags(name=symbol)[0]
potcar_contents.append(potcar_file.get_content())
expected_potcar_contents = "\n".join(potcar_contents) + "\n"
assert str(complete_potcar) == expected_potcar_contents
def test_potcar_from_linklist_raises_on_missing(symbol, with_pbe_potcars,
multi_component_structure):
from aiida_cusp.data.inputs.vasp_potcar import VaspPotcarData
from aiida_cusp.utils.exceptions import VaspPotcarDataError
poscar = VaspPoscarData(structure=multi_component_structure)
potmap = VaspPotcarData.from_structure(multi_component_structure, 'pbe')
# pop an arbitrary potential from the map and check that the call to
# potcar_from_linklist() fails for the given structure
potmap.pop(symbol)
expected_error = ("Found no potential in passed potential-element map for "
"site symbol '{}'".format(symbol))
with pytest.raises(VaspPotcarDataError) as exception:
_ = VaspPotcarData.potcar_from_linklist(poscar, potmap)
assert str(exception.value) == expected_error