binding_affinity / moad.slurm
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add slurm scripts
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#!/bin/bash
#SBATCH -J preprocess_moad
#SBATCH -p batch
#SBATCH -A BIP214
#SBATCH -t 3:00:00
#SBATCH -N 12
#SBATCH --ntasks-per-node=8
export PYTHONUNBUFFERED=1
srun python moad.py