def run_replica_exchange_done(job):
output_directory = os.path.join(job.workspace(), "output")
output_data = os.path.join(output_directory, "output.nc")
rep_exch_completed = 0
if os.path.isfile(output_data):
rep_exch_status = ReplicaExchangeSampler.read_status(output_data)
rep_exch_completed = rep_exch_status.is_completed
return rep_exch_completed
def CEI_replica_exchange_done(job):
output_directory = os.path.join(job.workspace(),"output_CEI")
output_data = os.path.join(output_directory, "output.nc")
rep_exch_completed = 0
if os.path.isfile(output_data):
# ***Note: this can sometimes fail if the .nc files are currently being written to
rep_exch_status = ReplicaExchangeSampler.read_status(output_data)
rep_exch_completed = rep_exch_status.is_completed
return rep_exch_completed