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Should atomic_symbol return Symbol or ChemicalSpecies ? #110

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cortner opened this issue Sep 2, 2024 · 2 comments
Open

Should atomic_symbol return Symbol or ChemicalSpecies ? #110

cortner opened this issue Sep 2, 2024 · 2 comments

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@cortner
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cortner commented Sep 2, 2024

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@rkurchin
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rkurchin commented Sep 5, 2024

My intuitive expectation based on the name would be Symbol – what's the particular argument for it returning ChemicalSpecies?

I guess this also relates to @tjjarvinen's suggestion here and for me brings up the question of whether, if we indeed go the Symbol route, do we want to effectively restrict valid outputs to be actual symbols on the periodic table or broaden to (for example) anything that would be valid in a PDB file?

@cortner
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cortner commented Sep 5, 2024

ChemicalSpecies was intended as a more "rigorous" replacement of a simple Symbol from 0.3.

More generally, there are now a lot of very similar functions in AtomsBase that maybe need to be revisited together.

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