Fix

cell2mol/new_c2m_driver.py

@@ -156,13 +156,16 @@
     # Summary
     surmmary = open(surmmary_fname, "w")
     sys.stdout = surmmary
+    print(name)
     print("*** Reference molecules ***")
     print(refcell)
     print_output(refcell.refmoleclist)
+
+    if hasattr(newcell, "moleclist"):
+        print("***Unit cell molecules ***")
+        print(newcell)
+        print_output(newcell.moleclist)
 
-    print("***Unit cell molecules ***")
-    print(newcell)
-    print_output(newcell.moleclist)
     surmmary.close()
     sys.stdout = stdout
 
@@ -176,11 +179,12 @@
     sys.stdout = stdout
 
     # Error handling
-    case = newcell.error_case
-    error_fname = os.path.join(current_dir, f"unitcell_error_{case}.out")
-    error = open(error_fname, "w")
-    sys.stdout = error
-    handle_error(case)
-    error.close()
-    sys.stdout = stdout
+    if hasattr(newcell, "error_case"):
+        case = newcell.error_case
+        error_fname = os.path.join(current_dir, f"unitcell_error_{case}.out")
+        error = open(error_fname, "w")
+        sys.stdout = error
+        handle_error(case)
+        error.close()
+        sys.stdout = stdout
 

cell2mol/read_write.py

@@ -379,7 +379,6 @@ def parse_formula_with_quantity(formula: str):
 ######################################################
 def print_output(moleclist):
 
-    print(moleclist[0].get_parent("reference").name)
     for idx, mol in enumerate(moleclist):
         if mol.iscomplex:
             if hasattr(mol, "totcharge") and hasattr(mol, "spin"):