quantui.def

Bootstrap: docker
FROM: condaforge/miniforge3:latest

%help
  QuantUI — Educational Quantum Chemistry Interface

  Lightweight local teaching interface for running PySCF calculations
  without a cluster. Includes PySCF, ASE, py3Dmol, and Voilà.

  Usage:
    # Clean widget UI (students see no code — recommended for class)
    apptainer run quantui.sif app

    # JupyterLab (exploration / development mode)
    apptainer run quantui.sif

  Build:
    # From the repo root:
    apptainer build quantui.sif apptainer/quantui.def

%labels
  Maintainer "Jonathan Schultz"
  Purpose "Local teaching interface for quantum chemistry calculations"
  Version "0.4.1"

%environment
  export PATH="/opt/conda/bin:${PATH}"
  export PYTHONPATH="/opt/quantui:${PYTHONPATH}"

  # Disable user site-packages for reproducibility
  export PYTHONNOUSERSITE=1

  # Save calculation results to the user's home directory so they persist
  # across kernel restarts. The home dir is bind-mounted by Apptainer.
  export QUANTUI_RESULTS_DIR="${HOME}/.quantui/results"

%files
  # Source path is relative to where you run `apptainer build` (repo root).
  # Run the build command from the repo root, not from apptainer/.
  . /opt/quantui

%post
  export PATH="/opt/conda/bin:${PATH}"

  echo "Installing dependencies via mamba (libmamba solver — the old classic conda solver hangs for hours on this pyscf + rdkit + jupyterlab spec)."
  # conda-forge only, strict priority: avoids mixing in the base image's
  # implicit 'defaults' channel, which both slows the solve and pulls from a
  # channel with separate terms of service.
  conda config --system --set channel_priority strict
  mamba install -y --override-channels -c conda-forge \
    jupyter \
    jupyterlab \
    ipywidgets \
    notebook \
    pyscf \
    numpy \
    scipy \
    matplotlib \
    plotly \
    h5py \
    rdkit

  echo "Installing pip packages..."
  pip install --no-cache-dir \
    voila \
    ase \
    py3dmol \
    requests

  echo "Installing QuantUI..."
  cd /opt/quantui
  pip install --no-cache-dir -e .

  echo "Verifying installation..."
  python -c "import quantui; print('QuantUI OK')"
  python -c "import pyscf; print('PySCF OK')"
  python -c "import rdkit; print('RDKit OK')"
  python -c "import py3Dmol; print('py3Dmol OK')"
  # Offline 3D: the vendored 3Dmol.js must be bundled and make_view must emit a
  # CDN-free viewer that loads it from a local data: URI, or every 3D view
  # blanks with no network (the whole point of the offline build). Fail the
  # build here rather than ship blank viewers.
  python -c "from quantui.viz_assets import _JS_PATH, _js_data_uri, make_view; assert _JS_PATH.exists() and _JS_PATH.stat().st_size > 100000, 'vendored 3Dmol.js missing/too small'; assert _js_data_uri().startswith('data:text/javascript;base64,'); v = make_view(width=80, height=80); v.addModel('1\nH\nH 0 0 0', 'xyz'); h = v._make_html(); assert 'jsdelivr' not in h and 'data:text/javascript;base64,' in h, 'viewer not loading vendored 3Dmol offline'; print('offline 3Dmol OK')"
  python -c "import ase; print('ASE OK')"
  python -c "from quantui import optimize_geometry; print('optimize_geometry OK')"
  python -c "from quantui import run_freq_calc, run_tddft_calc; print('freq/tddft OK')"
  python -c "from quantui.app import QuantUIApp; print('QuantUIApp OK')"

  echo "Cleaning up unnecessary files..."
  # Version control and caches
  rm -rf /opt/quantui/.git
  rm -rf /opt/quantui/.mypy_cache
  rm -rf /opt/quantui/.pytest_cache
  rm -rf /opt/quantui/.ruff_cache
  rm -rf /opt/quantui/.coverage
  rm -rf /opt/quantui/coverage.xml
  rm -rf /opt/quantui/htmlcov
  find /opt/quantui -type d -name __pycache__ -exec rm -rf {} + 2>/dev/null || true
  find /opt/quantui -name "*.egg-info" -exec rm -rf {} + 2>/dev/null || true
  # Internal dev/AI files not intended for students
  rm -f  /opt/quantui/CLAUDE.md
  rm -rf /opt/quantui/planning
  rm -f  /opt/quantui/feature-requests.md
  rm -f  /opt/quantui/bug-reports.md
  rm -f  /opt/quantui/launch-app.bat
  rm -f  /opt/quantui/launch-dev.bat
  # Windows-only and CI artefacts
  rm -rf /opt/quantui/.github
  rm -f  /opt/quantui/.pre-commit-config.yaml

  echo "Configuring Jupyter Server..."
  mkdir -p /etc/jupyter
  cat > /etc/jupyter/jupyter_server_config.py << 'EOF'
# Disable XSRF cookie checks — prevents 403 errors on kernel shutdown in Voilà.
c.ServerApp.disable_check_xsrf = True
EOF

  conda clean --all -y
  pip cache purge

  echo "Build complete!"

%runscript
  MODE="${1:-lab}"
  shift 2>/dev/null || true
  if [ "$MODE" = "app" ]; then
    exec voila /opt/quantui/notebooks/molecule_computations.ipynb \
         --no-browser --port=8866 "${@}"
  else
    exec jupyter lab --ip=0.0.0.0 --no-browser --allow-root "${@}"
  fi

%test
  echo "Testing container..."
  python -c "import quantui" || exit 1
  python -c "import pyscf" || exit 1
  python -c "import py3Dmol" || exit 1
  python -c "import ase" || exit 1
  python -c "from quantui import Molecule; print('Molecule OK')" || exit 1
  python -c "from quantui.app import QuantUIApp; print('QuantUIApp OK')" || exit 1
  echo "All tests passed!"