fixed cached_result to work with new OptimizationResult object

openforcefield · Apr 9, 2024 · b833b47 · b833b47
1 parent 98f9a50
commit b833b47
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/yammbs/cached_result.py b/yammbs/cached_result.py
@@ -53,7 +53,7 @@ def from_qcsubmit_collection(
             collection.to_records(),
             desc="Converting records to molecules",
         ):
-            energy = qcarchive_record.get_final_energy() * hartree2kcalmol
+            energy = qcarchive_record.energies[-1] * hartree2kcalmol
             ret.inner.append(
                 CachedResult(
                     mapped_smiles=molecule.to_smiles(