openforcefield / openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
https://docs.openforcefield.org/bespokefit
MIT License
61 stars 9 forks source link

Brief developer guide #194

Open Yoshanuikabundi opened 2 years ago

Yoshanuikabundi commented 2 years ago

Description

By necessity, the architecture of BespokeFit is quite complex and uses a number of packages and patterns that are unfamiliar at least to me, and I suspect also to other potential contributors.

It would be great to flesh out the developer guide with an overview of the structure of the code base, how tasks are passed around, and how tests are organised. I'd be very happy to write this similarly to how we did the user guide; if @jthorton could give dotpoints on the basic structure of the code I can flesh it out into something accessible to everyone. I'd also like to write docstrings for every module (and ideally every function and class).

Some specific questions I have:

I am very grateful for the extensive use of type hinting throughout the code base - it makes things much easier to understand :)

Yoshanuikabundi commented 1 year ago

@jthorton I'd still love some dot points on these questions from someone who designed the codebase :)