theochem/grid

[FarnazH]

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...

[yingxingcheng]

Hi Farnaz, the reasons why I made this package are as follows:

• I wanted to add new partitioning schemes using the old algorithms implemented in Horton2, which has been done in the horton-part package.

• Users do not have to install the whole Horton package, which is quite heavy to install from scratch. (By the way, there should be some documentation about how to install the new Horton package with Python 3.) So, I extracted the grid module in horton2 without any modification.

• The new API in https://github.com/theochem/denspart and https://github.com/theochem/grid has changed a lot and some functions are missing compared to horton2. In addition, the implementation in https://github.com/theochem/denspart uses the new algorithm.

I will update the readme to redirect users to the new grid code if they want to develop anything in grid.