fix for "Excepted" error in phonons calculations (Issue 71)

aiida_crystal_dft/parsers/cry_pycrystal.py

@@ -68,7 +68,7 @@ def parse(self, **kwargs):
         except out.CRYSTOUT_Error as ex:
             if 'Inadequate elastic calculation' in ex.msg:
                 return self.exit_codes.ERROR_REOPTIMIZATION_NEEDED
-
+        # TODO: refactor this later
         # Check for error file contents
         scf_failed = False
         if 'fort.87' in folder.list_object_names():
@@ -157,11 +157,22 @@ def parse_out_wavefunction(self, f):
             return None
         return DataFactory('singlefile')(file=f)
 
-    def parse_out_trajectory(self, _):
+def parse_out_trajectory(self, _):
+    try:
         ase_structs = self.stdout_parser.get_trajectory()
         if not ase_structs:
             return None
         structs = [DataFactory('structure')(ase=struct) for struct in ase_structs]
         traj = DataFactory('array.trajectory')()
         traj.set_structurelist(structs)
         return traj
+    except ValueError as e:
+        # Fix for calculation with SCELPHO keyword;
+        # Scince supercell have more atoms than regular cell;
+        # traj.set_structurelist(structs) will throw an error https://github.com/aiidateam/aiida-core/blob/71422eb872040a9ba23047d2ec031f6deaa6a7cc/src/aiida/orm/nodes/data/array/trajectory.py#L202 
+        # There are no reason for tracking trajectory in phonon calculation, so it will return None
+        if "Phonon" in self._node.label:
+            self._logger.warning(f"Caught ValueError for node with label '{self._node.label}': {e}")
+            return None
+        else:
+            raise e