Fix the ARCSpecies.include_in_thermo_lib arg assignment

Assign always, not only if xyz is given
ReactionMechanismGenerator · May 31, 2024 · e9f4ab9 · e9f4ab9
1 parent 6c23a05
commit e9f4ab9
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/t3/main.py b/t3/main.py
@@ -1263,15 +1263,15 @@ def add_species(self,
                             xyzs.append(xyz_dict)
                     if len(xyzs):
                         if self.qm['adapter'] == 'ARC':
-                            # Make qm_species and ARCSpecies instance to consider the xyz information
+                            # Make qm_species an ARCSpecies instance to consider the xyz information
                             qm_species = ARCSpecies(label=qm_species.label,
                                                     rmg_species=qm_species,
                                                     xyz=xyzs,
-                                                    include_in_thermo_lib=self.species_requires_refinement(qm_species),
                                                     )
                         else:
                             raise NotImplementedError(f"Passing XYZ information to {self.qm['adapter']} "
                                                       f"is not yet implemented.")
+            qm_species.include_in_thermo_lib = self.species_requires_refinement(qm_species)
             self.qm['species'].append(qm_species)
             return key