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Add Electrostatics using extensible extras#532

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CompRhys merged 2 commits intomainfrom
electrostatics
Apr 10, 2026
Merged

Add Electrostatics using extensible extras#532
CompRhys merged 2 commits intomainfrom
electrostatics

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@CompRhys
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@CompRhys CompRhys commented Apr 4, 2026

Leverage #464 to add electrostatics from Alchemiops

merge #530 and #531 into main first then merge #464 then finally this can be merged.

@CompRhys CompRhys changed the base branch from main to extensible-extras April 4, 2026 21:03
@CompRhys CompRhys added the feature Entirely new features, not improvements to existing ones label Apr 4, 2026
@abhijeetgangan
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What is the use case for the standalone versions of these?

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CompRhys commented Apr 5, 2026

What is the use case for the standalone versions of these?

  1. This is a first test of extensible extras working that occurred to me to add whilst doing the dispersion for D3 dispersion corrections with MaceModel #500.

  2. The Alchemiops roadmap it is likely to add more and more fast primitives over time and people who want to use them will wrap things from alchemiops into their own packages proliferating lots of interfaces to the same code. Centralizing the interface here with SumModel (vs SumCalculator for ASE) just reduces the additional effort for people to compose there models. For example every package I follow had to cut a release on the 0.2.0 -> 0.3.0 alchemiops breaking change. It's much less maintainence to have just one TorchSim Model for each primitive that needs to be fixed in such instances.

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LGTM

Base automatically changed from extensible-extras to main April 10, 2026 00:29
@CompRhys CompRhys enabled auto-merge (squash) April 10, 2026 00:44
@CompRhys CompRhys merged commit 7ea51c6 into main Apr 10, 2026
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@CompRhys CompRhys deleted the electrostatics branch April 10, 2026 00:54
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3 participants