Element symbols are now used when generating an ase atom.

[JPBergsma]

A quick fix for the issue brought up in PR #1570
Previously, the species name was used for the element symbol when generating ase atoms. Now element symbols are used correctly.

[codecov]

Codecov Report

Merging #1571 (6f75b8a) into master (d779725) will decrease coverage by 0.06%.
The diff coverage is 88.70%.

@@            Coverage Diff             @@
##           master    #1571      +/-   ##
==========================================
- Coverage   91.09%   91.04%   -0.06%     
==========================================
  Files          74       74              
  Lines        4538     4578      +40     
==========================================
+ Hits         4134     4168      +34     
- Misses        404      410       +6     

Flag	Coverage Δ
project	91.04% <88.70%> (-0.06%)	⬇️
validator	90.93% <88.70%> (-0.06%)	⬇️

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

Impacted Files	Coverage Δ
optimade/server/middleware.py	95.33% <ø> (+0.63%)	⬆️
optimade/server/query_params.py	98.27% <ø> (ø)
optimade/server/entry_collections/mongo.py	95.31% <50.00%> (-1.47%)	⬇️
optimade/server/entry_collections/elasticsearch.py	95.55% <85.71%> (-1.98%)	⬇️
...made/server/entry_collections/entry_collections.py	95.88% <90.00%> (-1.96%)	⬇️
optimade/__init__.py	100.00% <100.00%> (ø)
optimade/adapters/structures/ase.py	98.63% <100.00%> (ø)
optimade/server/entry_collections/__init__.py	100.00% <100.00%> (ø)
optimade/server/routers/utils.py	95.93% <100.00%> (-0.04%)	⬇️
optimade/validator/utils.py	94.59% <100.00%> (ø)

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[ml-evs]

Could probably do with an additional check for partial/multiple occupancy here, e.g.,

Suggested change

	mass = current_species.mass[0]
	mass = current_species.mass[0]
	if len(current_species.chemical_symbols) != 1:
	raise RuntimeError

[JPBergsma]

In principle, the disorder flag should be set in the structure_features when more than 1 element is present in a species.chemical_symbols.
And we already check for this. Do you want me to make an additional check for the fields that could potentially have more than 1 value ? i.e. mass and chemical symbols ?

PS. I do not think it is possible to generate a StructureResource object which has multiple entries for chemical_symblos or mass without also setting disorder. So I do not think this test is necessary.