scripts/slurm_smoke_500k_ablation.sh

#!/usr/bin/env bash
#SBATCH --job-name=smoke_500k_ablation
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=80
#SBATCH --mem=0
#SBATCH --time=48:00:00

set -euo pipefail

source ~/.bashrc
conda activate portable-rdock-pipeline

export DATASET_DIR=${DATASET_DIR:?set DATASET_DIR}
export SMOKE_OUT=${SMOKE_OUT:-$SCRATCH/plgproma/results/smoke_500k_ablation}

python -m docking_pipeline benchmark-regressor-ablation \
  --dataset-dir "$DATASET_DIR" \
  --reference-mode sampled \
  --reference-sample-size 1000 \
  --reference-sample-seed 42 \
  --fidelity-levels 5,10,15,30,50 \
  --cost-budget-runs 3000 \
  --calibration-size 500 \
  --fidelity-validation-size 150 \
  --seeds 1 \
  --jobs 32 \
  --chunk-size 50 \
  --cpu-fraction 0.85 \
  --out "$SMOKE_OUT" \
  --resume | tee "${SMOKE_OUT}.log"