ProtRL.sh

#!/bin/bash -l

##################
# slurm settings #
##################

# where to put stdout / stderr
#SBATCH --output=%j.out
#SBATCH --error=%j.err
#SBATCH --job-name=ProtRL 
#SBATCH --time=24:00:00

#SBATCH --gres=gpu:a100:1
#SBATCH --partition=a100
#SBATCH --constraint=a100_80

set -e
set -u
set -o pipefail

source .env/bin/activate


label="4.2.1.1"
model_directory="AI4PD/ZymCTRL" # put the path to your local model or a Huggingface's repository (to be called with transformer's API)
max_iteration_num=30

echo RL for the enzyme class $label


for i in $(seq 0 $max_iteration_num);

do

    echo Starting iteration $i    
    if [ $i != 0 ]; then
    
      echo Train started
      python train.py --iteration_num $i --label $label --model_dir $model_directory --max_iteration_num $max_iteration_num
    
    fi

    echo Sequence generation started
    python seq_gen.py --iteration_num $i --label $label

    echo dataset generation 
    python dataset_gen.py --iteration_num $i --label $label --model_dir $model_directory 
    
    python plot.py 
    
done

###############
# end message #
###############
echo [$(date +"%Y-%m-%d %H:%M:%S")] finished on $(hostname)