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#!/usr/bin/env python3
"""GPAW-wrapper for qsub."""
import argparse
import subprocess
description = 'Submit a GPAW Python script via qsub.'
maxcores = 8 # XeonX5550
def main():
parser = argparse.ArgumentParser(description=description)
parser.add_argument('-p', '--processes', type=int, default=4,
help='Number of processes.')
parser.add_argument('-t', '--time', type=int, default=1,
help='Max running time in hours.')
parser.add_argument('-z', '--dry-run', action='store_true',
help='Don\'t actually submit script.')
parser.add_argument('script', help='Python script')
parser.add_argument('argument', nargs='*',
help='Command-line argument for Python script.')
args = parser.parse_args()
arguments = ' '.join(args.argument)
cmd = f'gpaw-python {args.script} {arguments}'
nodes, rest = divmod(args.processes, maxcores)
if nodes > 0:
ppn = maxcores
if rest > 0:
msg = f'Please use a multiple of {maxcores} processes!'
raise SystemExit(msg)
else:
nodes = 1
ppn = args.processes
lines = [
'#!/bin/sh',
'#PBS -q hpc',
f'#PBS -N {args.script}',
f'#PBS -l nodes={nodes}:ppn={ppn}',
f'#PBS -l walltime={args.time}:00:00',
'#PBS -l feature=XeonX5550',
'cd $PBS_O_WORKDIR',
f'OMP_NUM_THREADS=1 mpiexec {cmd}']
script = '\n'.join(lines) + '\n'
if args.dry_run:
print(script)
else:
p = subprocess.Popen(['qsub'], stdin=subprocess.PIPE)
p.communicate(script.encode())
if __name__ == '__main__':
main()
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