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ModelSystemimprovement/fixImprovement or fix of a previous featureImprovement or fix of a previous featuretechnical
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Atm, ChemicalFormula implements a normalization
- where it extracts the actual input formula from its containing
ModelSystem - builds an
ase.Atomsrepresentation to produce the formula - uses its internal map set all other formulas
Given that ChemicalFormula is a subsection in ModelSsytem, I would move step 2 up to ModelSystem.normalize.
Step 1, is then no longer necessary.
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ModelSystemimprovement/fixImprovement or fix of a previous featureImprovement or fix of a previous featuretechnical