Docs: add basic workflow tutorial

[rkingsbury]

Summary

Draft "how to write a workflow tutorial" ported over from the WIP MP Contributor Guide

[codecov]

Codecov Report

Merging #408 (74e7bb4) into main (896604a) will decrease coverage by 0.08%.
Report is 182 commits behind head on main.
The diff coverage is n/a.

❗ Current head 74e7bb4 differs from pull request most recent head 038d5de. Consider uploading reports for the commit 038d5de to get more accurate results

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #408      +/-   ##
==========================================
- Coverage   64.95%   64.87%   -0.08%     
==========================================
  Files          74       74              
  Lines        7193     7192       -1     
  Branches      946      947       +1     
==========================================
- Hits         4672     4666       -6     
- Misses       2221     2228       +7     
+ Partials      300      298       -2     

see 2 files with indirect coverage changes

[Andrew-S-Rosen]

Looks great, @rkingsbury! One small comment, which may or may not be relevant for you.

There is a package called cclib that is a community-driven file I/O parser for molecular DFT calculations. It is an optional dependency of Atomate2, and I made a TaskDocument backed by cclib in atomate2.common.schemas.TaskDocument. So, if a user wants to develop a workflow for a new molecular DFT code that doesn't have an existing schema in emmet or in Atomate2, they can likely use this pretty much out-of-the-box. This is especially the case if there isn't already substantial support for that code in Pymatgen's file I/O parsers. A good example might be ORCA, Psi4, Gaussian, or NWChem calculations.

It might be nice to add this somewhere just so people know about it, but you also don't need to if you don't want to. I wanted to bring it up. It'd be a shame if someone wastes their time making an I/O parser for something that already exists and is actively supported by the broader community.

[rkingsbury]

Thanks @arosen93 ! I made some updated per your suggestions, including adding language about cclib.

I will leave further refinements to others that have more hands-on experience with atomate2. Feel free to take what I have here and edit/modify/delete as you see fit!

[Andrew-S-Rosen]

@rkingsbury: Thanks!! Looks good to me! My $0.02 is that it looks good to merge and then people can add to it!

[utf]

Thanks @rkingsbury, this looks great.