Fairchem ray serve

[zulissimeta]

Summary of Changes

Adds an option to use a batching and distributed inference system for all fairchem MLIP inference when

1. Running the jobs/flows within a ray server and
2. When FAIRCHEM_RAY_SERVE_BATCHING quacc setting is true

Relies on fairchem>=2.21

Requirements

• My PR is focused on a single feature addition or bugfix.
• My PR has relevant, comprehensive unit tests.
• My PR is on a custom branch (i.e. is not named main).

Note: If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.

[buildbot-princeton]

Can one of the admins verify this patch?

[Andrew-S-Rosen]

Thanks, @zulissimeta! I'm happy to merge an update like this. Just let me know when it's not in draft. @vineetbansal will help me fix the remaining CI failure separately.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 97.65%. Comparing base (62d5f7d) to head (125e06b).

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #3228      +/-   ##
==========================================
+ Coverage   97.64%   97.65%   +0.01%     
==========================================
  Files          98       98              
  Lines        4365     4390      +25     
==========================================
+ Hits         4262     4287      +25     
  Misses        103      103              

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[Andrew-S-Rosen]

@zulissimeta is this PR still relevant?

[zulissimeta]

@zulissimeta is this PR still relevant?

Yes, still relevant. Up next now that ray is present in quacc.

[Andrew-S-Rosen]

@zulissimeta Thanks! Just two quick questions from me.

[Andrew-S-Rosen]

lgtm! 🚀