Skip to content

README.md

Latest commit

 

History

History
67 lines (50 loc) · 1.96 KB

README.md

File metadata and controls

67 lines (50 loc) · 1.96 KB

cuEST C API Examples

This directory contains standalone C examples demonstrating the cuEST C API.

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

Prerequisites

  • CUDA Toolkit 12 or later
  • CMake 3.20 or later
  • A C compiler

Building

mkdir build && cd build
cmake .. -DCUEST_INCLUDE_DIR=/path/to/cuest/include -DCUEST_LIB_DIR=/path/to/cuest/lib
make -j

CUEST_INCLUDE_DIR must point to the directory containing the cuEST headers, and CUEST_LIB_DIR must point to the directory containing libcuest.so. Both flat and CUDA-major-versioned layouts are supported:

libcuest.so              # e.g. /path/to/cuest/lib/libcuest.so
<cuda_major>/libcuest.so # e.g. /path/to/cuest/lib/12/libcuest.so

CMake variables

Variable Default Description
CUEST_INCLUDE_DIR (required) Path to cuEST headers
CUEST_LIB_DIR (required) Path to directory containing libcuest.so
CMAKE_CUDA_ARCHITECTURES 80 90 Target GPU architectures

Example with custom GPU architectures:

cmake .. -DCUEST_INCLUDE_DIR=/opt/cuest/include -DCUEST_LIB_DIR=/opt/cuest/lib \
         -DCMAKE_CUDA_ARCHITECTURES="80;90;100"

Directory Structure

c_examples/
  common/           # Shared helper headers (parsers, workspace utilities, etc.)
  examples/
    0_context/                   # Handle creation and multi-GPU/stream usage
    1_basic_data_structures/     # AO basis, shells, XC grid setup
    2_one_electron_integrals/    # Overlap, kinetic, potential integrals
    3_density_fitting/           # DF-J and DF-K integrals and gradients
    4_exchange_correlation/      # Local and nonlocal XC potential and gradients
    5_effective_core_potentials/ # ECP integrals and gradients

Running an Example

After building, executables are placed in the build/ directory tree mirroring the source layout. For example:

./build/basic_usage
./build/one_electron_integrals