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@sudarshanv01 - sorry I didn't notice this PR back in October. Let's find a time to discuss it? |
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Purpose: I am trying to add species view
MoleculeEntriesto an already generatedmol_entries. The keys supplied through theMoleculeEntryas it stands are insufficient to perform species filtering (it requires additional keys, such ascovalent_hash).Workaround: any dict can be fed into
mol_entries(as long as it is not a free energy key) and theMoleculeEntryIs there another method for copying MoleculeEntry - I can also just deepcopy
MoleculeEntryand then make changes, but we would be changing computed free energies? (thanks to @espottesmith for the discussion!)