#!/usr/bin/env bash
# Run in an activated vibe-sketch environment: bash ethanol.sh ethanol-cli
set -euo pipefail

if [ "$#" != 1 ]; then
    echo "Usage: bash ethanol.sh NEW_OUTPUT_DIRECTORY" >&2
    exit 2
fi
command -v vibe-sketch >/dev/null
mkdir -- "$1"
vibe-sketch convert CCO --from smiles -o "$1/ethanol.vsk"
vibe-sketch info "$1/ethanol.vsk"
vibe-sketch embed "$1/ethanol.vsk"
vibe-sketch render "$1/ethanol.vsk" -o "$1/ethanol.svg"
vibe-sketch input "$1/ethanol.vsk" --all --program vibeqc --task sp \
    --method B3LYP --basis def2-SVP --output-dir "$1/inputs"
echo "Saved the document, SVG and vibe-qc script. No calculation was submitted."