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wavefunction91 merged 3 commits into from
May 12, 2025
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Fix suggested references #144

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3a1f101
Fix suggested references
susilehtola May 6, 2025
f633c27
Em dash in Williams-Young
susilehtola May 11, 2025
6f6f7bc
Remove trailing whitespace
susilehtola May 11, 2025
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38 changes: 19 additions & 19 deletions README.md
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Expand Up @@ -12,7 +12,7 @@ NOTICE. This Software was developed under funding from the U.S. Department
of Energy and the U.S. Government consequently retains certain rights. As
such, the U.S. Government has been granted for itself and others acting on
its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the
Software to reproduce, distribute copies to the public, prepare derivative
Software to reproduce, distribute copies to the public, prepare derivative
works, and perform publicly and display publicly, and to permit others to do so.

# Synopsis
Expand All @@ -22,17 +22,17 @@ to the exchange-correlation (XC) and exact-exchange (K) energy (e.g. potential,
basis set discretization of Kohn-Sham density function theory (KS-DFT). GauXC
provides efficient, scalable distributed memory XC and K integrators for both CPU and
accelerator-based (GPU) architectures. Currently, GPU support is provided through
the
[CUDA](https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html) and
the
[CUDA](https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html) and
[HIP](https://rocmdocs.amd.com/en/latest/Programming_Guides/HIP-GUIDE.html)
frameworks to target NVIDIA and AMD GPUs, respectively.
frameworks to target NVIDIA and AMD GPUs, respectively.
Evaluation
of the XC functional CPU/accelerator architectures is provided by the
[ExchCXX](https://github.com/wavefunction91/ExchCXX) library. Quadratures are generated
by the [IntegratorXX](https://github.com/wavefunction91/IntegratorXX).

GauXC is a work in progress. Its development has been funded by the U.S.
Department of Energy Exascale Computing Project
Department of Energy Exascale Computing Project
([NWChemEx](https://github.com/NWChemEx-Project)).


Expand Down Expand Up @@ -62,7 +62,7 @@ for flexible and agile development in the field of KS-DFT.

# Major Contributors

Primary Developer and Maintainer: David Williams-Young - LBNL (dbwy at lbl dot gov)
Primary Developer and Maintainer: David Williams--Young - LBNL (dbwy at lbl dot gov)

GauXC has received major contributions from the following developers (in no particular order):
* Thom Popovici (LBNL) - Optimized sn-K kernels for CPU and GPU architectures
Expand All @@ -82,7 +82,7 @@ Please cite the following publications if GauXC was used in your publication:
% Distributed Memory Seminumerical Exact Exchange implementation
@article{williams2023distributed,
title = {Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory},
author = {Williams-Young, David B. and Asadchev, Andrey and Popovici, Doru Thom and Clark, David and Waldrop, Jonathan and
author = {Williams--Young, David B. and Asadchev, Andrey and Popovici, Doru Thom and Clark, David and Waldrop, Jonathan and
Windus, Theresa L. and Valeev, Edward F. and de Jong, Wibe A.},
journal = {The Journal of Chemical Physics},
volume = {158},
Expand All @@ -95,10 +95,10 @@ Please cite the following publications if GauXC was used in your publication:

% Performance Portability (HIP/SYCL implementations)
@article{williams2021achieving,
title={Achieving performance portability in Gaussian basis set density functional
title={Achieving performance portability in Gaussian basis set density functional
theory on accelerator based architectures in NWChemEx},
author={Williams-Young, David B and Bagusetty, Abhishek and de Jong, Wibe A and
Doerfler, Douglas and van Dam, Hubertus JJ and V{\'a}zquez-Mayagoitia, {\'A}lvaro and
author={Williams--Young, David B and Bagusetty, Abhishek and de Jong, Wibe A and
Doerfler, Douglas and van Dam, Hubertus JJ and V{\'a}zquez-Mayagoitia, {\'A}lvaro and
Windus, Theresa L and Yang, Chao},
journal={Parallel Computing},
volume={108},
Expand All @@ -112,7 +112,7 @@ Please cite the following publications if GauXC was used in your publication:
@article{williams20on,
author={David B. Williams--Young and Wibe A. de Jong and Hubertus J.J. van Dam and
Chao Yang},
title={On the Efficient Evaluation of the Exchange Correlation Potential on
title={On the Efficient Evaluation of the Exchange Correlation Potential on
Graphics Processing Unit Clusters},
journal={Frontiers in Chemistry},
volume={8},
Expand All @@ -127,12 +127,12 @@ Please cite the following publications if GauXC was used in your publication:
@article{petrone18an,
author={Alessio Petrone and David B. Williams--Young and Shichao Sun and
Torin F. Stetina and Xiaosong Li},
title={An Efficient Implementation of Two-Component Relativistic Density
title={An Efficient Implementation of Two-Component Relativistic Density
Functional Theory with Torque-Free Auxiliary Variables},
journal={The European Physical Journal B},
volume={91},
number={169},
pages={},
pages={169},
year={2018},
doi={10.1140/epjb/e2018-90170-1},
url={https://link.springer.com/article/10.1140/epjb/e2018-90170-1}
Expand Down Expand Up @@ -184,9 +184,9 @@ include(FetchContent)
# Set GauXC CMake options (see below)

# Pull master branch of GauXC
FetchContent_Declare( gauxc
GIT_REPOSITORY https://github/com/wavefunction91/GauXC.git
GIT_TAG master
FetchContent_Declare( gauxc
GIT_REPOSITORY https://github/com/wavefunction91/GauXC.git
GIT_TAG master
)
FetchContent_MakeAvailable( gauxc )

Expand All @@ -203,11 +203,11 @@ target_link_libraries( my_target PUBLIC gauxc::gauxc )
| `GAUXC_ENABLE_HOST` | Enable HOST integrators | `ON` |
| `GAUXC_ENABLE_CUDA` | Enable CUDA integrators | `OFF` |
| `GAUXC_ENABLE_HIP` | Enable HIP integrators | `OFF` |
| `GAUXC_ENABLE_MAGMA` | Enable MAGMA for batched BLAS (No effect if no GPU) | `ON` |
| `GAUXC_ENABLE_MAGMA` | Enable MAGMA for batched BLAS (No effect if no GPU) | `ON` |
| `GAUXC_ENABLE_CUTLASS` | Enable CUTLASS for batched BLAS (No effect if no CUDA) | `OFF` |
| `GAUXC_ENABLE_NCCL` | Enable NCCL bindings for topology aware GPU reductions | `OFF` |
| `GAUXC_ENABLE_MPI` | Enable MPI Bindings | `ON` |
| `GAUXC_ENABLE_OPENMP` | Enable OpenMP Bindings | `ON` |
| `GAUXC_ENABLE_MPI` | Enable MPI Bindings | `ON` |
| `GAUXC_ENABLE_OPENMP` | Enable OpenMP Bindings | `ON` |
| `CMAKE_CUDA_ARCHITECTURES` | CUDA architechtures (e.g. 70 for Volta, 80 for Ampere) | -- |
| `BLAS_LIBRARIES` | Full BLAS linker. | -- |
| `MAGMA_ROOT_DIR` | Install prefix for MAGMA. | -- |
Expand Down