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 [email protected].

Please use the following citation in any publication:

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).

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},
  year={2024},
  publisher={AIP Publishing}
}

Installation via pip can be done by the following command:

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 .

With later release in PyPi, Grid can be installed via

pip install qc-grid