Grid

About

Grid is a simple, free, and open-source Python library for numerical integration, interpolation and differentiation. Primarly intended for the quantum chemistry community to assist in density-functional (DFT) theory calculations, including support for periodic boundary conditions.

Please visit Grid Documentation for more information with examples about the software.

To report any issues or ask questions, either open an issue or email qcdevs@gmail.com.

Citation

Please use the cite the following publication when you use Grid:

Tehrani, A., Yang, X.D., Martínez-González, M., Pujal, L., Hernández-Esparza, R., Chan, M., Vöhringer-Martinez, E., Verstraelen, T., Ayers, P.W. and Heidar-Zadeh, F., 2024. Grid: A Python library for molecular integration, interpolation, differentiation, and more. The Journal of Chemical Physics, 160(17), 172503.

with the following bibtex:

@article{tehrani2024grid,
  title={Grid: A Python library for molecular integration, interpolation, differentiation, and more},
  author={Tehrani, Alireza and Yang, Xiaotian Derrick and Mart{\'\i}nez-Gonz{\'a}lez, Marco and Pujal, Leila and Hern{\'a}ndez-Esparza, Raymundo and Chan, Matthew and V{\"o}hringer-Martinez, Esteban and Verstraelen, Toon and Ayers, Paul W and Heidar-Zadeh, Farnaz},
  journal={The Journal of Chemical Physics},
  volume={160},
  number={17},
  pages={172503},
  year={2024},
  publisher={AIP Publishing}
}

Installation

Installation via pip can be done by the following command:

pip install qc-grid

The development version from github can also be installed via pip by:

pip install git+https://github.com/theochem/grid.git@master

Local installation can be done as:

git clone https://github.com/theochem/grid.git
cd grid
pip install .