[MNT] Review repository setup and documentation

[jgyasu]

@fkiraly requesting a review of the repository

[fkiraly]

Looks really great!

My main comments are about the readme:

• needs explanation of the key structure: that the slurm file gets executed, and that it references the py file
• is missing requirements. E.g., what needs to be set up, for a user to run this? Optimally, include setup instructions to get a slurm cluster with the right environment ready.
• Parts of the readme are about explaining the py file. This should be clearly signposted, e.g., this is the full code (fits into a single vignette!), and now we explain line by line.

[jgyasu]

Thanks for the review, I have updated the docs, and hopefully it is much more clearer now.