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Update dft.py
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Signed-off-by: Zishen Wang <64644075+zz11ss11zz@users.noreply.github.com>
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zz11ss11zz authored Sep 22, 2024
1 parent 822ea4d commit 2914c88
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/maml/apps/bowsr/model/dft.py
Original file line number Diff line number Diff line change
@@ -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

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