File size: 1,354 Bytes
b01d243 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 | #!/bin/bash
#SBATCH --job-name=sample-spice-subsets
#SBATCH --output=slurm-%x-%j.out
#SBATCH --time=24:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --gpus=1
set -euo pipefail
nvidia-smi
SCRIPT_DIR="/home/s5f/ev333.s5f/work/spice"
PYTHON_SCRIPT="$SCRIPT_DIR/sample_nested_subsets.py"
DATA_DIR="$SCRIPT_DIR/data"
source ~/.bashrc
conda activate mace
cd "$SCRIPT_DIR"
echo "=========================================="
echo "SPICE Dataset Nested Subsampling"
echo "Using Furthest Point Sampling (FPS)"
echo "=========================================="
echo ""
# Sample training set
echo "Processing training set: train_large_neut_no_bad_clean.xyz"
echo "Expected: ~951,005 structures"
echo ""
srun python3 "$PYTHON_SCRIPT" \
--input "$DATA_DIR/train_large_neut_no_bad_clean.xyz" \
--percentages 50 20 10 5 1 \
--device cuda \
--seed 42
echo ""
echo "=========================================="
echo ""
# Sample test set
echo "Processing test set: test_large_neut_all.xyz"
echo "Expected: ~50,195 structures"
echo ""
srun python3 "$PYTHON_SCRIPT" \
--input "$DATA_DIR/test_large_neut_all.xyz" \
--percentages 50 20 10 5 1 \
--device cuda \
--seed 42
echo ""
echo "=========================================="
echo "All subsets created successfully!"
echo "=========================================="
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