def read(self, label=None):
"""Read results from VASP output files.
Files which are read: OUTCAR, CONTCAR and vasprun.xml
Raises ReadError if they are not found"""
if label is None:
label = self.label
Calculator.read(self, label)
# If we restart, self.parameters isn't initialized
if self.parameters is None:
self.parameters = self.get_default_parameters()
# Check for existence of the necessary output files
for f in ['OUTCAR', 'CONTCAR', 'vasprun.xml']:
file = self._indir(f)
if not file.is_file():
raise calculator.ReadError(
'VASP outputfile {} was not found'.format(file))
# Build sorting and resorting lists
self.read_sort()
# Read atoms
self.atoms = self.read_atoms()
# Read parameters
self.read_incar(filename=self._indir('INCAR'))
self.read_kpoints(filename=self._indir('KPOINTS'))
self.read_potcar(filename=self._indir('POTCAR'))
# Read the results from the calculation
self.read_results()
def _read_xml(self) -> SinglePointDFTCalculator:
"""Read vasprun.xml, and return the last calculator object.
Returns calculator from the xml file.
Raises a ReadError if the reader is not able to construct a calculator.
"""
file = self._indir('vasprun.xml')
incomplete_msg = (
f'The file "{file}" is incomplete, and no DFT data was available. '
'This is likely due to an incomplete calculation.')
try:
_xml_atoms = read(file, index=-1, format='vasp-xml')
# Silence mypy, we should only ever get a single atoms object
assert isinstance(_xml_atoms, ase.Atoms)
except ElementTree.ParseError as exc:
raise calculator.ReadError(incomplete_msg) from exc
if _xml_atoms is None or _xml_atoms.calc is None:
raise calculator.ReadError(incomplete_msg)
self._xml_calc = _xml_atoms.calc
return self._xml_calc