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Requirements

The driver has a small core that is always needed, plus optional components you install only for the features you use — most notably, you only need the geometry optimizer you intend to run, not all three.

Core (always required)

  • Python 3
  • NumPy and SciPy
  • PySCF — integrals, RHF, Selected-CI, and analytic gradients
  • Vayesta — EWF embedding / IAO fragmentation
  • h5py — per-fragment cluster / RDM HDF5 dumps
  • PyYAML — reading config.yaml
pip install numpy scipy pyscf vayesta h5py pyyaml

Geometry optimizer backend (install only the one you use)

The optimizer is imported lazily, only when its backend is selected via geomopt.optimizer — so an installation that only ever uses one optimizer does not need the others (and single-point gradient / energy / circuits tasks need none of them):

geomopt.optimizer Package
sella (default) Sella (+ ASE) — pip install sella ase
geometric geomeTRIC — pip install geometric
berny PyBerny — pip install pyberny

GPU-accelerated HF (optional, only for hf.gpu: true)

  • gpu4pyscf — runs the reference SCF on an NVIDIA GPU. Install the build matching your CUDA toolkit, e.g. pip install gpu4pyscf-cuda12x. Not needed for the default CPU SCF; density fitting (hf.density_fit: true) is independent and works on CPU without it. See Configuration → Hartree–Fock acceleration.

External SBD eigensolver (only for the SCI_SBD / SQD solvers)

  • The SBD binary — a separate C++/MPI build (MPI + OpenMP + BLAS/LAPACK); see SBD repository. Not needed for FCI / SCI solvers or for the circuits task.
  • An MPI launcher (mpirun) reachable from the compute nodes.

SQD quantum sampling (only for the SQD solver with on-the-fly sampling)

Needed only when sqd.sample_on_the_fly is true (drawing fresh samples from an IBM backend); not needed when a pre-collected count_dict.txt is supplied:

pip install qiskit qiskit-ibm-runtime qiskit-addon-sqd ffsim rustworkx pyci

Utilities

The standalone tools in Utilities/ have their own dependencies (e.g. Matplotlib / PyMOL / tectonic for the geometry-comparison figures and PDFs), documented separately in Utilities/README.md.