Farnaz Heidar-Zadeh
Farnaz Heidar-Zadeh
**Is your feature request related to a problem? Please describe.** When incorporating `gbaiss` in `chemtools`, I noticed that gradient and hessian computations are much slower than anticipated when compared to...
1. The only leftover `horton` dependencies are `UniformGrid` and `Cell`. 2. Also, horton scripts for esp are not included.
## Description Support Python3 (i.e., using iodata, grid, and gbasis) in addition to Python2 (i.e., using horton). So, chemtools can be imported/used with both Python 2 & 3 (some features...
It can be useful to have a method in `IOData` class for computing the center of mass. For example, this is useful when computing dipole moment with [Grid](https://github.com/theochem/grid). What do...
Convert the `notes.pdf` to a scientific documentation on the website, excluding the code-snippet examples.
To do: - [x] Add test to reach 100% coverage - [x] Add comments in the code - [x] Add formulas to docstring and polish docstring (add reference).
This PR contains the `quick_start.ipynb` showcasing various functionalities of the package alongside a clear comparison of methods. While working on this notebook, I improved the package code/docstring and fixed some...
To do: - [x] Add test to reach 100% coverage - [x] Add comments in the code - [x] Add formulas to docstring and polish docstring (add reference).
To do: - [ ] Add test to reach 100% coverage - [x] Add comments in the code - [ ] Add formulas to docstring and polish docstring (add reference).
Finalize the functions in [distance module](https://github.com/theochem/DiverseSelector/blob/main/DiverseSelector/distance.py) by: 1. Unifying docstrings and adding formulas (that match the implementation) 2. Add tests for each function (to cover all lines) and tricky cases...