def test_multi_round_trip(potcar_family, tmpdir):
"""Write multiple POTCAR potentials to a file and recover the nodes stored in the db."""
test_dir = tmpdir.mkdir('round_trip')
potcar_cls = get_data_class('vasp.potcar')
multi = MultiPotcarIo(
potcar_cls.get_potcars_dict(elements=POTCAR_MAP.keys(),
family_name=potcar_family,
mapping=POTCAR_MAP).values())
tempfile = test_dir.join('POTCAR')
multi.write(tempfile)
recovered = multi.read(tempfile)
uuids_start = [potcar.node.uuid for potcar in multi.potcars]
uuids_recov = [potcar.node.uuid for potcar in recovered.potcars]
assert uuids_start == uuids_recov
def test_multi_from_structure(potcar_family, vasp_structure_poscar):
potcar_cls = get_data_class('vasp.potcar')
potcar_dict = potcar_cls.get_potcars_dict(elements=['As', 'In', 'In_d'],
family_name=potcar_family,
mapping=POTCAR_MAP)
multi = MultiPotcarIo.from_structure(
structure=vasp_structure_poscar.data_obj, potentials_dict=potcar_dict)
assert [potcar.node.full_name
for potcar in multi.potcars] == ['In_sv', 'As', 'In_d', 'As']
def write_potcar(self, dst):
"""
Concatenates multiple POTCAR files into one in the same order as the elements appear in POSCAR.
:param dst: absolute path of the file to write to
"""
structure = self._structure()
multi_potcar = MultiPotcarIo.from_structure(structure,
self.inputs.potential)
multi_potcar.write(dst)
def get_potcar_input(dir_path, structure=None, potential_family=None, potential_mapping=None):
"""Read potentials from a POTCAR file or set it up from a structure."""
local_potcar = dir_path / 'POTCAR'
structure = structure or get_poscar_input(dir_path)
potentials = {}
if local_potcar.exists():
potentials = MultiPotcarIo.read(str(local_potcar)).get_potentials_dict(structure)
potentials = {kind: potentials[kind] for kind in potentials}
elif potential_family:
potentials = PotcarData.get_potcars_from_structure(structure, potential_family, mapping=potential_mapping)
else:
raise InputValidationError('no POTCAR found in remote folder and potential_family was not passed')
return potentials
def test_write_potcar(vasp_calc_and_ref):
"""Check that POTCAR is written correctly."""
vasp_calc, _ = vasp_calc_and_ref
with managed_temp_file() as temp_file:
vasp_calc.write_potcar(temp_file)
with open(temp_file, 'r') as potcar_fo:
result_potcar = potcar_fo.read()
assert 'In_sv' in result_potcar
assert 'As' in result_potcar
assert 'In_d' in result_potcar
assert result_potcar.count('End of Dataset') == 2
if isinstance(vasp_calc.inputs.structure, get_data_class('structure')):
multipotcar = MultiPotcarIo.read(temp_file)
potcar_order = [
potcar.node.full_name for potcar in multipotcar.potcars
]
assert potcar_order == ['In_sv', 'As', 'In_d', 'As']