CleanUp Rauk module
Closed this issue · 1 comments
RichRick1 commented
Description
There are few improvement that can be done to the Rauk’s dictionary module
- Move [this code block](https://github.com/theochem/ModelHamiltonian/blob/41985d33b0f5c9c5c1a9cfcf72eb3989e164a519/moha/api.py#L46C8-L54C44) into stand-alone function inside
[utils.py](http://rauk.utils.py/)
file inrauk
module. Call itget_n_sites(connectivity)
. In this file should also goget_atom_types
function from theutils.py
file inside themoha
module. This function can be used to implement functionality below. - Remove dependency on
atom_types
andn_sites
parameters. This can be done by iterating over the connectivity instead ofatom_types
in [this block](ModelHamiltonian/moha/rauk/rauk.py
Lines 120 to 123 in 41985d3
- Remove dependency on
n_sites
frombuild_one_body
parameters. This can be done by computing parametern_sites
inside the function.
giovanni-br commented
I've cleaned the discussed points and I've changed the docstring a function that was clearly wrong.