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Installation

Recommended: conda on Linux, macOS, or WSL.

# Create a dedicated conda environment
conda create -n quantui python=3.11
conda activate quantui

# Install with PySCF, ASE, and Voilà app server
pip install -e ".[pyscf,ase,app]"

# Launch in JupyterLab (full IDE — shows code)
jupyter lab notebooks/molecule_computations.ipynb

# Or in Voilà app mode (widget-only UI — code hidden)
voila notebooks/molecule_computations.ipynb

PyPI install

If you are not developing from source:

pip install "quantui[pyscf,ase,app]"

Windows

For native Windows and the guarded PyFock subset, use Python 3.11:

py -3.11 -m venv .venv
.venv\Scripts\Activate.ps1
python -m pip install "quantui[pyfock,ase,app]"

Automatic engine selection uses PyFock when PySCF is absent. The validated subset supports neutral, closed-shell PBE/def2-SVP or PBE/def2-TZVP single points and geometry optimizations. For all other methods and workflows, use WSL or the Apptainer container described in Platform Support.

Optional extras

Extra What it adds
pyscf Canonical PySCF backend (full calculation and analysis feature set)
pyfock PyFock backend (native-Windows PBE single points and geometry optimization)
ase ASE bridge for trajectory export and structure I/O
app Voilà, JupyterLab, and notebook launcher dependencies
xtb GFN-FF metal pre-optimization via xtb
ts Transition-state searches via Sella (pulls in jax, about 380 MB)

Next steps