Job to retrieve Structure from MP API at run-time

[mkhorton]

Summary

@utf would you be ok with this being added, or have any thoughts/concerns?

Motivation is setting up a lot of Flows in advance (e.g., potentially to be run over several months via FireWorks), and wanting to ensure that the latest Structure object is always retrieved from MP at the time the Flow is run, instead of ahead of time and baking it in, such that Flows do not have to be re-generated when a new MP database is released. Database version and task_id are also stored for provenance. This is intended to help with production for downstream properties.

Additional dependencies introduced (if any)

• Optional dependency mp-api added

TODO (if any)

• Tests -- where's an appropriate place for tests for this? I saw symmetrize_structure is also not tested currently or I'd have put one alongside that.

Checklist

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[codecov]

Codecov Report

Merging #176 (4e7e875) into main (0fe9542) will decrease coverage by 0.02%.
The diff coverage is 73.91%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #176      +/-   ##
==========================================
- Coverage   75.11%   75.08%   -0.03%     
==========================================
  Files          52       52              
  Lines        4685     4704      +19     
  Branches      688      693       +5     
==========================================
+ Hits         3519     3532      +13     
- Misses        981      985       +4     
- Partials      185      187       +2     

Impacted Files	Coverage Δ
src/atomate2/settings.py	94.11% <ø> (ø)
src/atomate2/common/jobs.py	81.81% <73.91%> (-18.19%)	⬇️

[utf]

This looks great. I have two quick comments:

1. Can you add mp-api and a version number to the "strict" requirements section so that this will be installed with the tests.
2. You can add the test to test/common/jobs.py. We can add a test for structure symmetrisation later.

[utf]

Can this one be pinned to a specific version (e.g., ==) as it makes the testing environment reproducible.

[mkhorton]

Sure thing -- fair warning, this package is still being updated quite significantly until its "official release". For the functionality we're relying on here I expect it to be stable, but we'll probably want to keep this updated to the latest version fairly regularly.

[utf]

Thanks for the heads up. Hopefully dependabot should keep this in check.

[mkhorton]

Ok, PR updated. Added tests for the other common.jobs since it felt rude not to!

For the API test, do you want this mocked? Without mocking, it may introduce some brittleness to the tests, but with mocking we might miss when/if this breaks, so maintainer's choice :)

[utf]

Thanks Matt, really helpful! I'm happy with the live tests to be honest. Once tests pass I'll merge this.

[utf]

Great, thank you!