#!/bin/bash
#SBATCH -n 20
#SBATCH --mem-per-cpu=16000
#SBATCH -t 00-12
#SBATCH -J training
#SBATCH -o slurm.out -e slurm.err

exe_bin=/cluster/work/reiher/q4bio/neq_env/bin/
config_file=/cluster/work/reiher/q4bio/software/pipeline/ml/slurm/../../qm-mm/input_files/single_points/grp78-nkp1339_solvent.yml
output_directory=/cluster/work/reiher/q4bio/MLPs/grp78-nkp1339_solvent
$exe_bin/automated_active_learning -c $config_file --append_to_data -o output_directory