Update dependencies

[CasperWA]

Update dependencies

Automatically created PR from ci/dependabot-updates.
It should be automagically merged into main upon CI success.

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[codecov]

Codecov Report

Base: 92.99% // Head: 93.00% // Increases project coverage by +0.01% 🎉

Coverage data is based on head (2090505) compared to base (5552f66).
Patch coverage: 94.11% of modified lines in pull request are covered.

Additional details and impacted files

@@             Coverage Diff             @@
##           develop     #402      +/-   ##
===========================================
+ Coverage    92.99%   93.00%   +0.01%     
===========================================
  Files           31       31              
  Lines         1341     1343       +2     
===========================================
+ Hits          1247     1249       +2     
  Misses          94       94              

Flag	Coverage Δ
aiida	89.35% <94.11%> (+0.01%)	⬆️
mongo	79.44% <88.23%> (+0.03%)	⬆️

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

Impacted Files	Coverage Δ
aiida_optimade/cli/cmd_run.py	70.58% <75.00%> (+0.89%)	⬆️
aiida_optimade/cli/cmd_aiida_optimade.py	100.00% <100.00%> (ø)
aiida_optimade/cli/cmd_calc.py	83.87% <100.00%> (ø)
aiida_optimade/cli/cmd_init.py	99.20% <100.00%> (ø)
aiida_optimade/cli/utils.py	75.00% <100.00%> (ø)

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[unkcpz]

@CasperWA thanks! The psql_dos -> core.psql_dos and the CLI are two essential changes that slightly breaks backward compatibility as I know and you all addressed, then I think it is all fine. Could you also set AIIDA_WARN_v3=1 to see if a deprecated API is used?

[unkcpz]

Also, the py3.10 test always failed from the last migration to 2.0. I turn it off since I thought it failed randomly, but it keeps on appearing, I assume it is related to some issue? Do you have any clue?

[CasperWA]

Also, the py3.10 test always failed from the last migration to 2.0. I turn it off since I thought it failed randomly, but it keeps on appearing, I assume it is related to some issue? Do you have any clue?

I do not have a clear clue, but the tests that are failing are perhaps quite fragile. They are depending on some subprocesses and such, and may therefore break more easily when changing Python version. I'll have to investigate further, you are also welcome. At least an issue should be made on it to follow up.

[CasperWA]

@CasperWA thanks! The psql_dos -> core.psql_dos and the CLI are two essential changes that slightly breaks backward compatibility as I know and you all addressed, then I think it is all fine. Could you also set AIIDA_WARN_v3=1 to see if a deprecated API is used?

I'm no sure what this is. Where should I set it? As an environment variable when running the pytest system?

And indeed, this is slightly backwards compatible. How was it you set up the compatibility table previously? Is this something you could perhaps add to to this PR. Or even better, create a new PR for after this one has been merged, before we then immediately afterwards create a new AiiDA-OPTIMADE release?

[unkcpz]

I'm no sure what this is. Where should I set it? As an environment variable when running the pytest system?

Yes, as an environment variable by export AIIDA_WARN_v3=1 should work I think.

Or even better, create a new PR for after this one has been merged, before we then immediately afterwards create a new AiiDA-OPTIMADE release?

No problem, I'll check and create another PR for it.