Fix hill_formula Composition property #3086
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…both C and H present, but not one after another (mp-1228185).
janosh
approved these changes
Jun 21, 2023
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Summary
This PR fixes an error in the hill_formula property of the Composition object, which occurs in cases where C, H, and other element/s with symbol ordering alphabetically before H are present at the same time. In such a case, H should be placed directly after C, but this is not implemented nor tested in the current version.
Sidenote: @ml-evs This fix should help eliminate compatibility issues with the OPTIMADE chemical_formula_hill field (except for the presence/lack of empty spaces).