@@ -159,14 +176,20 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# Get the next position from the trajectory file
ifself.traj_iteratorisnotNone:
pos=next(self.traj_iterator)
self.cache_service["atom_positions"]=pos
# pos = next(self.traj_iterator)
# self.cache_service["atom_positions"] = pos
try:
pos=next(self.traj_iterator)
exceptStopIteration:
logger.error("Could not get the next geometries from an external file. It seems that the number of optimization steps in the CP2K outpufile doesn't match the number of steps found in the external trajectory file.")