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High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

Home Page: https://cugbasis.qcdevs.org/

License: GNU Lesser General Public License v3.0

CMake 0.22% Python 3.22% Cuda 68.53% C++ 27.43% Makefile 0.01% C 0.60%
atoms-in-molecules conceptual-dft cuda electron-density gpu python quantum quantum-chemistry

cugbasis's Introduction

Python Version GPLv3 License GitHub contributors Image

About

CuGBasis is a free, and open-source C++/CUDA and Python library for computing various quantities efficiently using NVIDIA GPU's in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases where efficiency matters.

CuGBasis can read various wave-function formats (wfn, wfx, molden and fchk) using IOData and supports up-to g-type orbitals. Please see the website for more information.

To report any issues or ask questions, either open an issue or email [email protected].

See the website for more information: cuGBasis

Citation

Please use the following citation in any publication:

"CuGBasis: High performance CUDA/Python Library For Efficient Computation of Quantum Chemistry Density-Based Descriptors for Larger Systems.", A. Tehrani, M. Richer, F. Heidar‐Zadeh

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