diff --git a/emle/calculator.py b/emle/calculator.py index 7eb7958..b19a3b9 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -1209,7 +1209,7 @@ def run(self, path=None): # Write out the QM region to the xyz trajectory file. if self._qm_xyz_frequency > 0 and self._step % self._qm_xyz_frequency == 0: atoms = _ase.Atoms(positions=xyz_qm_np, numbers=atomic_numbers_np) - if hasattr(self, "_max_f_std"): + if hasattr(self._backend, "_max_f_std"): atoms.info = {"max_f_std": self._max_f_std} _ase_io.write(self._qm_xyz_file, atoms, append=True)