| #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 "==========================================" | |