#!/bin/bash
#SBATCH --job-name=sample-one-per-mol
#SBATCH --output=slurm-%x-%j.out
#SBATCH --time=04:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --mem=64G

set -euo pipefail

SCRIPT_DIR="/home/s5f/ev333.s5f/work/spice"
PYTHON_SCRIPT="$SCRIPT_DIR/data/scripts/sample_one_per_molecule.py"
DATA_DIR="$SCRIPT_DIR/data"

source ~/.bashrc
conda activate mace

cd "$SCRIPT_DIR"

echo "=========================================="
echo "SPICE Dataset: One Config Per Molecule"
echo "=========================================="
echo ""

echo "Processing: train_large_neut_no_bad_clean.xyz"
echo ""

srun python3 "$PYTHON_SCRIPT" \
    --input "$DATA_DIR/train_large_neut_no_bad_clean.xyz" \
    --seed 42

echo ""
echo "=========================================="
echo "Done!"
echo "=========================================="