The Grid used in Helpful Open-source Research TOol for N-fermion systems.
HORTON-GRID is an integral grid that was initially implemented in Horton 2. This updated version now supports Python 3.10 and above.
HORTON-GRID is an essential tool used in computational chemistry. It provides functionalities for creating and manipulating molecular grids which are used in various scientific computations.
For more information, visit HORTON's website: http://theochem.github.io/horton/latest
grid
in Horton
has been changed at https://github.com/theochem/grid. The code is now purely Python and has been refactored since then. Its API has been updated to be more robust, flexible, and user-friendly, resulting in higher quality code. It is (to be) distributed under conda
and pip
. If you are thinking of doing active development in grid, I highly encourage you to do so at https://github.com/theochem/grid.
- Molecular grids for computational chemistry.
- Implemented in Python 3.10 for broad compatibility with scientific computing packages.
- Adheres to strict code formatting standards, using tools such as Black and Ruff.
- Built with a focus on scientific research and education.
pip install horton-grid
Clone the repository:
git clone [email protected]:yingxingcheng/horton-grid.git
Navigate to the horton-grid directory:
cd horton-grid
Install the package:
pip install -e .
The horton-grid project depends on the following Python packages:
- NumPy
- pre-commit
- pytest
- nose
These dependencies will be automatically installed when you install horton-grid.