Update species->mass field following specification change

[ml-evs]

Closes #630 following changes introduced in Materials-Consortia/OPTIMADE#344.

[codecov]

Codecov Report

Merging #631 (76b70c7) into master (2f4d721) will increase coverage by 0.00%.
The diff coverage is 97.05%.

@@           Coverage Diff           @@
##           master     #631   +/-   ##
=======================================
  Coverage   93.18%   93.19%           
=======================================
  Files          61       62    +1     
  Lines        3362     3381   +19     
=======================================
+ Hits         3133     3151   +18     
- Misses        229      230    +1     

Flag	Coverage Δ
project	93.19% <97.05%> (+<0.01%)	⬆️
validator	65.83% <14.70%> (-0.32%)	⬇️

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

Impacted Files	Coverage Δ
optimade/adapters/structures/ase.py	96.96% <85.71%> (-3.04%)	⬇️
optimade/adapters/structures/aiida.py	100.00% <100.00%> (ø)
optimade/adapters/structures/cif.py	100.00% <100.00%> (ø)
optimade/adapters/structures/jarvis.py	100.00% <100.00%> (ø)
optimade/adapters/structures/proteindatabank.py	100.00% <100.00%> (ø)
optimade/adapters/structures/pymatgen.py	100.00% <100.00%> (ø)
optimade/adapters/warnings.py	100.00% <100.00%> (ø)
optimade/models/structures.py	96.38% <100.00%> (+0.02%)	⬆️

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[CasperWA]

@ml-evs To sum up:

• I've reverted the change I did to the ASE adapter, since it was correct, as we're not taking species with multiple chemical_symbols into account.
• I've added another "special species" for testing the adapters, specifically only using it for the AiiDA adapter for now.
• The calculation of an AiiDA Kind mass is done by multiplying each mass with the concentration and summing it all up.
  Thinking about this, I'm not completely sure this is correct, but I might be messing it all up in my own head thinking about chemistry, whereas this is not really chemistry... Hmm. Let's perhaps discuss on slack?

[CasperWA]

Further updates:

• Created specific adapter Warnings and used them for the fallback AiiDA mass setting warning, as well as for the general warning when a Python package cannot be found in the current environment when trying to use the adapter for said package.
• Updated pytest.ini to ignore a sleugh of Warnings.

[CasperWA]

Maybe the adapter Warnings should not subclass the server base Warning? But then the doc string for said base Warning should definitely be updated.

[ml-evs]

Is there anything still holding this up @CasperWA? I'd completely forgotten about it, but we should have really gotten this into the last openapi schema update ready for spec v1.0.1

[CasperWA]

Is there anything still holding this up @CasperWA? I'd completely forgotten about it, but we should have really gotten this into the last openapi schema update ready for spec v1.0.1

I need to dig into it again before I can answer that question. But from a quick look it seems it's all about just testing your suggestion and that it catches the correct edge cases?

[ml-evs]

Is there anything still holding this up @CasperWA? I'd completely forgotten about it, but we should have really gotten this into the last openapi schema update ready for spec v1.0.1

I need to dig into it again before I can answer that question. But from a quick look it seems it's all about just testing your suggestion and that it catches the correct edge cases?

I would be strongly in favour of splitting this PR into the model changes and the adapter changes, so that we can get the model changes in before the meeting today...

[CasperWA]

I would consider this all good to go.