Rust FFI bindings and wrappers for cuEST (CUDA Electronic Structure Toolkit), NVIDIA's library for GPU-accelerated electronic structure computations.
This project is not an official NVIDIA project.
cuest-rs/
├── cuest-ffi/ # Raw FFI bindings (auto-generated, unsafe)
└── cuest-cudarc/ # Safe wrapper over cuest-ffi + cudarc
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Raw, unsafe FFI bindings 1:1 with the cuEST C API, generated from the cuEST
public C headers by cuest-ffi/scripts/generate_ffi.py. Supports dynamic
library loading (default) and static linking. See
cuest-ffi/readme.md.
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Safe wrapper around the raw bindings built on cudarc, covering context creation, AO basis construction (shells, basis, pair lists) and one-electron integrals (overlap, kinetic, potential). See cuest-cudarc/readme.md.
- cuEST (NVIDIA): product page · documentation
- cuEST samples: NVIDIA/CUDALibrarySamples
- cudarc — safe CUDA driver API bindings used by
cuest-cudarc - REST electronic structure toolkit: RESTGroup/rest
This project is developed with the help of AI assistance (mainly using Claude Code with customized LLM models). See CLAUDE.md and git history for details.
Apache-2.0 for this project. cuEST itself, including its headers and library, is proprietary NVIDIA software licensed by NVIDIA and is not distributed with this project.