mjhjmtu

without qsub, I run the job as:

 python3 ./runspr_new2.py --SCF

where the --SCF is defined in runspr_new2.py:

parser = argparse.ArgumentParser(description="generate and run sprkkr input",
 formatter_class=RawTextHelpFormatter)
parser.add_argument("--SCF", help="SCF Calculation; SCF.inp must pre-exist", action='store_true')

Now, I defined the qsub code as:

#!/bin/bash
#PBS -l nodes=1:ppn=24
#PBS -q default
#PBS -N FeRh_RUN 
#PBS -e test2.err
#PBS -o test2.out
#PBS -l walltime=10:00:00
echo PBS JOB id is $PBS_JOBID
echo PBS_NODEFILE is $PBS_NODEFILE
echo PBS_QUEUE is $PBS_QUEUE
cat $PBS_NODEFILE
export I_MPI_FABRICS=shm:tmi
cd $PBS_O_WORKDIR

#python3 /runspr_new2.py --SCF # giving argparse option directly
#python3 /runspr_new2.py # giving argparse option in qsub -F "--SCF" as in documentation
#bash runscf.sh # define another bash with the python3 line

Unfortunately, none of them is working.

Also, it is not writing anything in test2.err.

So, is there any way to submit jobs using qsub with argparse argument?