From f127bf10b4b93b3c165c2ff9beadb8af994a1ff0 Mon Sep 17 00:00:00 2001 From: Alin Marin Elena Date: Wed, 5 Jun 2024 11:47:53 +0100 Subject: [PATCH] Update janus_core/calculations/single_point.py Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> --- janus_core/calculations/single_point.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/janus_core/calculations/single_point.py b/janus_core/calculations/single_point.py index 6a19eedd..1628a3d5 100644 --- a/janus_core/calculations/single_point.py +++ b/janus_core/calculations/single_point.py @@ -219,7 +219,7 @@ def _get_potential_energy(self) -> MaybeList[float]: tag = f"{self.architecture}_energy" if isinstance(self.struct, list): energies = [struct.get_potential_energy() for struct in self.struct] - for energy, struct in zip(energies, self.struct): + for struct, energy in zip(self.struct, energies): struct.info[tag] = energy return energies