#!/usr/bin/env bash
set -euo pipefail
APP="/opt/qmscreen/QMScreen_V1.2.1.py"
DATA_HOME="${QMSCREEN_HOME:-${XDG_DATA_HOME:-$HOME/.local/share}/qmscreen}"
VENV="$DATA_HOME/venv"
MARKER="$VENV/.qmscreen_deps_1.2.1"
mkdir -p "$DATA_HOME"
if [ ! -x "$VENV/bin/python" ]; then
    python3 -m venv "$VENV"
fi
PY="$VENV/bin/python"
if [ ! -f "$MARKER" ]; then
    "$PY" -m pip install --disable-pip-version-check --upgrade pip setuptools wheel
    "$PY" -m pip install --disable-pip-version-check --prefer-binary \
        streamlit numpy pandas scipy rdkit pyscf geometric plotly psutil \
        openpyxl XlsxWriter reportlab py3Dmol
    "$PY" -m pip install --disable-pip-version-check --prefer-binary tblite || true
    touch "$MARKER"
fi
exec "$PY" "$APP" "$@"
