yingxingcheng / horton-grid

HORTON-GRID

The Grid used in Helpful Open-source Research TOol for N-fermion systems.

Overview

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

⚠️ The new API of 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.

Key Features

• 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.

Installation

For Users

pip install horton-grid

For Developers

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 .

Dependencies

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.

horton-grid's Issues

theochem/grid

Hi @yingxingcheng, in 2019, the grid module of horton was split into a separate repo (preserving its development history); see https://github.com/theochem/grid. The code is now purely Python and has been refactored since then and its API has been updated to be more robust, flexible, and user-friendly resulting in a higher quality code and (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 or, if Horton API allows, just contribute to that package.

Can you please share your thoughts on making yet another spin-off of the Horton modules? Especially, as you are not preserving any of the code history/commits, I am not sure where this rebranding is going to lead...