Fix Parallel MPI nodes try to setup the same molecule.
@@ -1081,9 +1081,10 @@ class SetupDatabase:
"""
# Find all molecules that need to be set up.
molecules_to_setup = []
- for molecule_id, molecule_description in self.molecules.items():
+ for molecule_id in self.molecules:
if not self.is_molecule_setup(molecule_id)[0]:
molecules_to_setup.append(molecule_id)
+ molecules_to_setup.sort()
# Parallelize generation of all molecules among nodes.
mpi.distribute(self._setup_molecules,
@@ -1092,9 +1093,10 @@ class SetupDatabase:
# Find all systems that need to be set up.
systems_to_setup = []
- for system_id, system_description in self.systems.items():
+ for system_id in self.systems:
if not self.is_system_setup(system_id)[0]:
systems_to_setup.append(system_id)
+ systems_to_setup.sort()
# Parallelize generation of all systems among nodes.
mpi.distribute(self.get_system,
