#!/usr/bin/env bash
set -euo pipefail
printf '%s\n' 'QM Komputasi 2.4.0 — pemasang komponen riset opsional'
if command -v apt-get >/dev/null 2>&1; then
  sudo apt-get update
  for p in openbabel xtb dftbplus; do
    if apt-cache show "$p" >/dev/null 2>&1; then sudo apt-get install -y "$p" || true; fi
  done
fi
DATA_DIR="${QM_KOMPUTASI_DATA_DIR:-$HOME/.local/share/qm-komputasi}"
VENV="$DATA_DIR/venv"
[ -x "$VENV/bin/python" ] || python3 -m venv "$VENV"
"$VENV/bin/python" -m pip install --upgrade pip setuptools wheel
"$VENV/bin/python" -m pip install --prefer-binary numpy pandas streamlit rdkit pyscf scipy geometric pyberny ase py3Dmol openmm || true
cat <<'TXT'
Psi4/OpenFF dapat lebih stabil melalui conda-forge. Jika conda/mamba tersedia, jalankan:
  conda install -c conda-forge psi4 openmm openff-toolkit openmmforcefields
DFTB+ memerlukan set Slater-Koster yang sesuai. Set DFTB_PREFIX ke direktori parameter.
Tidak ada parameter/lisensi proprietary yang dipasang otomatis.
TXT
qm-komputasi-doctor || true
