Grid

About

Grid is a simple, free, and open-source Python library for numerical integration, interpolation and differentiation. Primarily 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 cite Grid using the following reference:

Grid: A Python library for molecular integration, interpolation, differentiation, and more.

Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, Leila Pujal, Raymundo Hernández-Esparza, Matthew Chan, Esteban Vöhringer-Martinez, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh,

J. Chem. Phys. 160 (17), 172503 (2024).

https://doi.org/10.1063/5.0202240

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

Local installation can be done as:

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