chemical_formula_reduced is not actually reduced
@himanel1 We based results.material
definition on optimade. results.material.chemical_formula_reduced
and metadata.optimade.checmical_formula_reduces
seem to use the same normalizer function optimade_chemical_formula_reduced
to produce its values. When fixing our optimade problems during the workshop, I changed optimade_chemical_formula_reduced
, because the optimade spec wants 'C2H2' to appear as CH
and not as C2H2
(as asserted in our normalizer tests). But now this breaks our normaliser tests for results.material
. #60268c85
What should I do? Change also our meaning of results.material.chemical_formula_reduced
? This would effect many formulas in our database. Are there different meanings for a reduced formula in MS?