File ./src/skala/ase/calculator.py:207, in Skala.calculate(self, atoms, properties, system_changes)
205 if self._ks.base.mo_coeff is not None:
206 dm0 = self._ks.base.make_rdm1()
--> 207 self._ks.reset(self._mol)
208 self._ks.base.mo_coeff = None
210 if self.parameters.with_retry and dm0 is None: # type: ignore
File $PREFIX/lib/python3.13/site-packages/pyscf/grad/rhf.py:333, in GradientsBase.reset(self, mol)
331 if mol is not None:
332 self.mol = mol
--> 333 self.base.reset(mol)
334 return self
File $PREFIX/lib/python3.13/site-packages/gpu4pyscf/dft/rks.py:252, in KohnShamDFT.reset(self, mol)
250 self.grids.reset(mol)
251 self.nlcgrids.reset(mol)
--> 252 self._numint.reset()
253 # The cphf_grids attribute is not available in the PySCF CPU version.
254 # In PySCF's to_gpu() function, this attribute is not initialized.
255 if hasattr(self, 'cphf_grids'):
AttributeError: 'SkalaNumInt' object has no attribute 'reset'
