Platform Support¶
PySCF runs natively on Linux and macOS. Native Windows can use a guarded PyFock subset or move to WSL/Apptainer for the full feature set.
| Platform | Status | Notes |
|---|---|---|
| Linux / macOS | Full | PySCF installs natively via conda or pip |
| WSL (Windows) | Full | Ubuntu WSL environment — follows the Linux path exactly |
| Windows native | Partial | PyFock: neutral closed-shell PBE/def2 single points and geometry optimizations; WSL/Apptainer: full PySCF feature set |
Windows users
Install quantui[pyfock,ase,app] under Python 3.11 for native PBE single
points and geometry optimizations. QuantUI's engine picker hides unsupported
controls. For hybrids, ions, radicals, spectra, solvent, checkpointing, and
GPU, use WSL 2
with Ubuntu or the
Apptainer container
which bundles the complete environment in a single file.
GPU offload¶
Optional NVIDIA GPU acceleration via gpu4pyscf
requires a CUDA-capable GPU and a compatible driver stack. Set
QUANTUI_DISABLE_GPU=1 to force CPU execution.
Verify GPU wiring after install:
See the CLI reference for sample output and troubleshooting.