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Max force deviation is now an attribute of the backend. [ci skip]
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lohedges committed Dec 9, 2024
1 parent 39d7c53 commit 7100506
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion emle/calculator.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)

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