def _create_api_calculator(self) -> Calculator:
"""Create a new API calculator object"""
_method = get_method(self.parameters.method)
if _method is None:
raise ase_calc.InputError("Invalid method {} provided".format(
self.parameters.method))
try:
_cell = self.atoms.cell
_periodic = self.atoms.pbc
_charge = self.atoms.get_initial_charges().sum()
_uhf = int(self.atoms.get_initial_magnetic_moments().sum().round())
calc = Calculator(
_method,
self.atoms.numbers,
self.atoms.positions / Bohr,
_charge,
_uhf,
_cell / Bohr,
_periodic,
)
calc.set_verbosity(VERBOSITY_MUTED)
calc.set_accuracy(self.parameters.accuracy)
calc.set_electronic_temperature(
self.parameters.electronic_temperature)
calc.set_max_iterations(self.parameters.max_iterations)
calc.set_solvent(get_solvent(self.parameters.solvent))
except XTBException:
raise ase_calc.InputError("Cannot construct calculator for xtb")
return calc
def _check_parameters(self, parameters: dict) -> None:
"""Verifiy provided parameters are valid"""
if "method" in parameters and get_method(parameters["method"]) is None:
raise ase_calc.InputError(
"Invalid method {} provided".format(parameters["method"])
)