From ca67099d1c20ba22fd3a39d0c88e64a1f52a45b7 Mon Sep 17 00:00:00 2001 From: Zishen Wang <64644075+zz11ss11zz@users.noreply.github.com> Date: Sat, 21 Sep 2024 22:17:15 -0700 Subject: [PATCH] Update dft.py Signed-off-by: Zishen Wang <64644075+zz11ss11zz@users.noreply.github.com> --- src/maml/apps/bowsr/model/dft.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/maml/apps/bowsr/model/dft.py b/src/maml/apps/bowsr/model/dft.py index bae86587..7a3770ea 100644 --- a/src/maml/apps/bowsr/model/dft.py +++ b/src/maml/apps/bowsr/model/dft.py @@ -74,4 +74,4 @@ def predict_energy(self, structure: Structure): entry = compat.process_entry(vrun.get_computed_entry()) return (entry.energy - sum(elements[el]["energy_per_atom"] * amt for el, amt in el_amt_dict.items())) / len( structure - ) # type: ignore + ) # type: ignore