#!/bin/bash
# The exploration: cyclopentadiene + methyl acrylate from one starting complex, no products given.
# usage: bash explore.sh WORKERS OUTPUT_DIR      (the recorded run used 32 workers)
set -euo pipefail
workers=${1:?number of parallel processes}
out=${2:?output folder}
here="$(cd "$(dirname "$0")" && pwd)"
export OMP_NUM_THREADS=1 MKL_NUM_THREADS=1 OPENBLAS_NUM_THREADS=1
mepd discovery expand "$here/start_complex.xyz" --charge 0 --multiplicity 1 --generator collide \
  --cutoff-temperature 353 --cutoff-time 23400 --temperature 353 --time 23400 --standard-state 1M \
  --rounds 2 --workers "$workers" -o "$out"