https://github.com/theochem/cugbasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
https://github.com/theochem/cugbasis
atoms-in-molecules computational-chemistry conceptual-dft cuda electron-density gpu python qtaim quantum quantum-chemistry theoretical-chemistry
Last synced: 5 months ago
JSON representation
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
- Host: GitHub
- URL: https://github.com/theochem/cugbasis
- Owner: theochem
- License: lgpl-3.0
- Created: 2024-04-24T19:58:40.000Z (12 months ago)
- Default Branch: main
- Last Pushed: 2024-10-25T19:38:57.000Z (6 months ago)
- Last Synced: 2024-10-25T23:46:37.692Z (6 months ago)
- Topics: atoms-in-molecules, computational-chemistry, conceptual-dft, cuda, electron-density, gpu, python, qtaim, quantum, quantum-chemistry, theoretical-chemistry
- Language: Cuda
- Homepage: https://cugbasis.qcdevs.org/
- Size: 62.4 MB
- Stars: 5
- Watchers: 5
- Forks: 3
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
[](https://docs.python.org/3/whatsnew/3.9.html)
[](https://opensource.org/licenses/)
[](https://github.com/theochem/cugbasis/graphs/contributors)
[](https://pypi.python.org/pypi/qc-cuGBasis/)
[](https://github.com/theochem/cuGBasis/actions/workflows/pages/pages-build-deployment)
## About
CuGBasis is a free, and open-source C++/CUDA and Python library for computing efficient computation of scalar, vector, and matrix quantities
using NVIDIA GPU's in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases
where efficiency matters.
CuGBasis can compute the molecular orbitals, electron density (and its derivatives), electrostatic
potentials and many other types of quantum chemistry descriptors and can read various wave-function formats (wfn, wfx, molden and fchk) using
IOData and supports up-to g-type orbitals.
See the website for more information: [cuGBasis](https://cugbasis.qcdevs.org)
To report any issues or ask questions, either [open an issue](
https://github.com/theochem/cuGBasis/issues/new) or email [[email protected]]().
## Installation
Python 3.9 (or higher), CMake and CUDA is mandatory for installation.
`qc-cuGBasis` can be installed using `pip`:
```bash
pip install qc-cuGBasis
```
For more detailed installations, please see the website.
## Citation
Please use the following citation in any publication:
```
@article{cugbasis,
author = {Tehrani, Alireza and Richer, Michelle and Heidar-Zadeh, Farnaz},
title = "{CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based descriptors for larger systems}",
journal = {The Journal of Chemical Physics},
volume = {161},
number = {7},
pages = {072501},
year = {2024},
month = {08},
issn = {0021-9606},
doi = {10.1063/5.0216781},
url = {https://doi.org/10.1063/5.0216781},
}
```