Merge pull request #560 from m-a-d-n-e-s-s/JonathonMisiewicz-patch-1

Fix set_derived_value type error
m-a-d-n-e-s-s · Nov 26, 2024 · 9834328 · 9834328
2 parents 67ea7b5 + 43bcf16
commit 9834328
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/madness/chem/molecule.h b/src/madness/chem/molecule.h
@@ -219,7 +219,7 @@ class Molecule {
 //            }
 
             if (source_type()=="xyz") set_derived_value("units",std::string("angstrom"));
-            if (units()=="bohr" or units()=="au") set_derived_value("units","atomic");
+            if (units()=="bohr" or units()=="au") set_derived_value("units",std::string("atomic"));
         }
 
         std::string source_type() const {return get<std::string>("source_type");}
@@ -543,4 +543,4 @@ class Molecule {
 
 }
 
-#endif
+#endif