Pydantic ColocationSetup

[lewisblake]

Change Summary

This PR does quite a bit. Changes include:

• Implement ColocationSetup in terms of Pydantic. Move this class into it's own module: colocation_setup.py
• Colocator is no longer a child class of ColocationSetup. To get an instance of this class you must provide and instance of ColocationSetup or a dictionary. The option to pass a dictionary comes with a deprecation warning that it will be removed in future versions. Many tests have been changed to reflect this preferred method of instantiating a Colocator, where first one declares an instance of ColocationSetup and then passes this to Colocator. Dependency injection was preferred in this case to class inheritance in favor or simplifying the code between classes which contain data and classes which manipulate data.
• Many data types in ColocationSetup have been defined more rigorously based on the expected behavior in the code. For example, obs_vars is type-hinted to be a tuple (of strings) to indicate to programmers that it is immutable. start and stop if provided as strings will be coerced into pandas Timestamps. Many of these changes have been changed in config files.
• EvalSetup now has it's colocation_opts created using same method that other pydantic-based attributes ge filled. This is an area for future improvement once the config file structure is decided.
• get_colocator has been hacked in a way to get this work, and probably could be made better. That said. this function goes against how I think a simpler version of pyaeroval would work. So some design should take place so that it isn't needed.
• Tests which tested that the old style of using the Colocator and ColocationSetup have been removed, because this behavior is no longer supported nor encouraged.

It is worth noting that ColocationSetup ideally would be immutable. I have left comments in the Pydantic ConfigDict of this class to keep it in mind that this should be a future goal. Once you define a collocation setup at the beginning of your experiment, that should be it. And additional data that get discovered along the way should be placed somewhere else. Also I would like validate_assignment=True to be enabled, but it is currently commented out as it breaks the CAMS2_83 CLI, and so more work would be needed to make this change and probably some changes on the website.

Related issue number

Part of #1085. Works towards defining the interface for a ColocatedData object which we will need data validation on (#857).

Checklist

• Start with a draft-PR
• The PR title is a good summary of the changes
• PR is set to AeroTools and a tentative milestone
• Documentation reflects the changes where applicable
• Tests for the changes exist where applicable
• Tests pass locally
• Tests pass on CI
• At least 1 reviewer is selected
• Make PR ready to review

[codecov]

Codecov Report

Attention: Patch coverage is 81.45695% with 56 lines in your changes are missing coverage. Please review.

Project coverage is 79.24%. Comparing base (6189c5b) to head (a88fe87).
Report is 25 commits behind head on main-dev.

Files	Patch %	Lines
pyaerocom/colocation_setup.py	78.67%	29 Missing ⚠️
pyaerocom/colocation_auto.py	80.45%	26 Missing ⚠️
pyaerocom/helpers.py	66.66%	1 Missing ⚠️

Additional details and impacted files

@@             Coverage Diff              @@
##           main-dev    #1120      +/-   ##
============================================
+ Coverage     78.82%   79.24%   +0.41%     
============================================
  Files           128      129       +1     
  Lines         20209    20213       +4     
============================================
+ Hits          15930    16018      +88     
+ Misses         4279     4195      -84     

Flag	Coverage Δ
unittests	79.24% <81.45%> (+0.41%)	⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[heikoklein]

Looks good. Minimal rather internal api-changes, i.e. col.model_id -> col.colocation_setup.model_id and eval_setup.colocation_opts["start"] to eval_setup.colocation_opts.start. Please document these.

Some no longer needed comments are still in the code and should be removed.

[lewisblake]

Looks good. Minimal rather internal api-changes, i.e. col.model_id -> col.colocation_setup.model_id and eval_setup.colocation_opts["start"] to eval_setup.colocation_opts.start. Please document these.

Some no longer needed comments are still in the code and should be removed.

Thanks. I just checked and (1) still works, (2) only occurs in private methods. Should we still document this given this class is based on pydantic and pydantic doesn't allow this functionality?

[heikoklein]

If (2) only occurs in private methods, we don't need to document or implement the no-longer existing dict-like behaviour.