fix accidential name change of reactants_conversions to iupac name

FAIRmat-NFDI · Oct 4, 2024 · 621e1d6 · 621e1d6
1 parent c2e614e
commit 621e1d6
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/src/nomad_catalysis/schema_packages/catalysis.py b/src/nomad_catalysis/schema_packages/catalysis.py
@@ -2215,7 +2215,9 @@ def return_conversion_results(
                 if i.name != j.name:
                     continue
                 if j.pure_component.iupac_name is not None:
-                    i.name = j.pure_component.iupac_name
+                    iupac_name = j.pure_component.iupac_name
+                else:
+                    iupac_name = j.name
 
                 if i.gas_concentration_in is None:
                     i.gas_concentration_in = j.gas_concentration_in
@@ -2224,7 +2226,7 @@ def return_conversion_results(
                                 the same in reaction_conditions and
                                 results.reactants_conversions.""")
                 react = Reactant(
-                    name=i.name,
+                    name=iupac_name,
                     conversion=i.conversion,
                     gas_concentration_in=i.gas_concentration_in,
                     gas_concentration_out=i.gas_concentration_out,