renamed stepids to steps in trejectories

aiida_cp2k/utils/datatype_helpers.py

@@ -438,7 +438,7 @@ def _merge_trajectories_into_dictionary(*trajectories, unique_stepids=False):
     # The other arrays are then also reduced to the unique stepids.
     if unique_stepids:
         stepids = np.concatenate([traj.get_stepids() for traj in trajectories], axis=0)
-        final_trajectory_dict["stepids"], unique_indices = np.unique(
+        final_trajectory_dict["steps"], unique_indices = np.unique(
             stepids, return_index=True
         )
 

aiida_cp2k/workchains/base.py

@@ -77,9 +77,9 @@ def overwrite_input_structure(self):
         if "output_structure" in self.ctx.children[self.ctx.iteration-1].outputs:
             self.ctx.inputs.structure = self.ctx.children[self.ctx.iteration-1].outputs.output_structure
 
-    @engine.process_handler(priority=401, exit_codes=[
-        Cp2kCalculation.exit_codes.ERROR_OUT_OF_WALLTIME,
+    @engine.process_handler(priority=303, exit_codes=[
         Cp2kCalculation.exit_codes.ERROR_OUTPUT_INCOMPLETE,
+        Cp2kCalculation.exit_codes.ERROR_OUT_OF_WALLTIME,  
         Cp2kCalculation.exit_codes.ERROR_SCF_NOT_CONVERGED,
         Cp2kCalculation.exit_codes.ERROR_MAXIMUM_NUMBER_OPTIMIZATION_STEPS_REACHED,
     ], enabled=False)
@@ -124,6 +124,7 @@ def restart_incomplete_calculation(self, calc):
             first_snapshot = None
             try:
                 first_snapshot = int(params['MOTION']['MD']['REFTRAJ']['FIRST_SNAPSHOT']) + calc.outputs.output_trajectory.get_shape('positions')[0]
+                self.report(f"First snapshot changed from {int(params['MOTION']['MD']['REFTRAJ']['FIRST_SNAPSHOT'])} to {first_snapshot}")
                 if first_snapshot:
                     params = utils.add_first_snapshot_in_reftraj_section(params, first_snapshot)
             except KeyError: