Farnaz Heidar-Zadeh

We have examples among the existing notebooks for comparing 3D (using Cartesian coordinates loaded by IOData) and 2D structures (based on user-specified adjacency matrices; this can also be provided from...

- [ ] Address comments 1 and 2 from https://github.com/theochem/grid/pull/199#pullrequestreview-1738493652 - [ ] Double check the 2nd formula in the “Calculate Radial Electron Density Distribution” section - [x] Probably we...

P.S. To compare to `horton2`, the easiest way is using `chemtools` that wraps around it. Using the snippet below, computing density, gradient, and hessian on my system take ~0.3, ~0.55,...

Thanks for reporting this @srk. We will get it fixed soon.

@srk please use https://theochem.github.io/horton/

@pfantucci have you tried installing HORTON using `conda`? Unless you need to touch the source code, that can be an easy alternative. Use: ```bash conda install -c theochem horton ```...

 [Make names of modules/functions more intuitive](https://trello.com/c/4fgG6hw0/80-make-names-of-modules-functions-more-intuitive)

 [Make names of modules/functions more intuitive](https://trello.com/c/4fgG6hw0/80-make-names-of-modules-functions-more-intuitive)

@maximilianvz fixed this issue in PR #136 using the [numpy.clip](https://numpy.org/doc/stable/reference/generated/numpy.clip.html) by providing 0.0 as the minimum value of array, i.e., `dens.clip(min=0.0)`. Now that I am thinking, the only caveat is...

@PaulWAyers, sure, I understand that 1.0e-15 was ambitious. It is just what I had used in my specific script as a workaround. My main question was whether clipping (which does...