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refactor: NETA for all#2450

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trisyoungs merged 3 commits into
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dissolve2/neta-for-all
May 23, 2026
Merged

refactor: NETA for all#2450
trisyoungs merged 3 commits into
develop2from
dissolve2/neta-for-all

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@trisyoungs trisyoungs commented May 21, 2026

This PR completes the long journey of immutable species, structure, and generic NETA usage. The dependence on SpeciesAtom is removed from the NETA classes and replaced by BaseAtom.

@trisyoungs trisyoungs force-pushed the dissolve2/atom-base-class branch from 9b4ec14 to 9837554 Compare May 22, 2026 07:52
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Interestingly, it appears to me that we have boiled StructureAtom down to the point that it's not clear that it's necessary for it to be a type of its own! I did wonder if there is a case to be made for simply replacing instances of StructureAtom with instances of Atom<Bond<Atom>> but then the inner Atom will also need a template! That leads me to the conclusion that this non-templated type is in fact very necessary for solving that recursion, but it does seem like there should be a slightly more "efficient" way of doing things here.

@trisyoungs trisyoungs force-pushed the dissolve2/atom-base-class branch 2 times, most recently from 7f85b31 to 4919e79 Compare May 22, 2026 14:59
Base automatically changed from dissolve2/atom-base-class to develop2 May 22, 2026 15:00
@trisyoungs trisyoungs force-pushed the dissolve2/neta-for-all branch from 719530d to 7d40b09 Compare May 22, 2026 15:12
@trisyoungs trisyoungs marked this pull request as ready for review May 22, 2026 15:12
@trisyoungs trisyoungs merged commit e0496f7 into develop2 May 23, 2026
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@trisyoungs trisyoungs deleted the dissolve2/neta-for-all branch May 23, 2026 10:14
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2 participants