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# used for creating task file
def create_task(sbatch_commands, filename):
sbatch_header = """#!/usr/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node={0}
#SBATCH --partition=hpc4-3d
#SBATCH --get-user-env
#SBATCH -o work-%J.out
#SBATCH -e work-%J.err
module load anaconda3/python3-5.1.0 openmpi/4.1.0 gromacs/2021
#
""".format(filename)
sbatch = sbatch_header + sbatch_commands
open(filename, "w").write(sbatch)
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