cuEST

cuEST Examples

This directory contains standalone examples for the cuEST library, covering the C API, Python API, and the cuEST SCF Python library.

The current version is v0.2, which may be incompatible with older versions. For v0.1 examples, please checkout d1ee93e936f161e5f548a5ea3edf45326e56fb59.

For full API documentation, see https://docs.nvidia.com/cuda/cuest/.

Prerequisites

• CUDA Toolkit 12 or later
• Python 3.12 or later
• An NVIDIA GPU (Ampere or later recommended)

Quick Start

1. Install Python packages

From this directory:

pip install ".[cu12]"  # or ".[cu13]" for CUDA 13

This installs:

• helpers — shared utilities used by the Python API examples
• cuest_scf — the cuEST SCF Python library
• nvidia-cuest-cu12 (or nvidia-cuest-cu13)

2. Run the examples

C API examples — see c_examples/README.md for build instructions, then:

cd c_examples
./run_all.sh

Python API examples:

cd python_examples
./run_all.sh

cuEST SCF examples and tests:

cd cuest_scf_examples
./run_all.sh

Third-Party Notices

See THIRD_PARTY_NOTICES.txt for licenses and attributions for bundled third-party data and software dependencies.

Input Data

Shared geometry and basis set files used by all examples are in data/:

data/
  geometry/
    h2o.xyz               # Water molecule geometry
    ch2i2.xyz             # Diiodomethane geometry (ECP examples)
  basis_set/
    def2-svp.gbs          # def2-SVP basis set
    def2-universal-jkfit.gbs  # def2-universal-JKFIT auxiliary basis set
    def2-svp-ecp.gbs      # def2-SVP ECP basis set