#!/bin/bash
#SBATCH --job-name=b-data
#SBATCH --partition=dgx-b200
#SBATCH --gpus=1
#SBATCH --cpus-per-task=10
#SBATCH --mem=100G
#SBATCH --time=48:00:00
#SBATCH --output=%x_%j.out

HOME_LOC=/vast/projects/pranam/lab/yz927
SCRIPT_LOC=$HOME_LOC/projects/Classifier_Weight/training_classifiers
DATA_LOC=$HOME_LOC/projects/Classifier_Weight/training_data_cleaned
OBJECTIVE='binding_affinity'
WT='smiles' #wt/smiles
STATUS='pooled' #pooled/unpooled
DATA_FILE="pair_wt_${WT}_${STATUS}"
LOG_LOC=$SCRIPT_LOC
DATE=$(date +%m_%d)
SPECIAL_PREFIX="binding_affinity_data_generation"

# Create log directory if it doesn't exist
mkdir -p $LOG_LOC

cd $SCRIPT_LOC
source /vast/projects/pranam/lab/shared/miniconda3/etc/profile.d/conda.sh
conda activate /vast/projects/pranam/lab/shared/miniconda3/envs/metal

python -u binding_affinity_split.py > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}.log" 2>&1

echo "Script completed at $(date)"
conda deactivate