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Add SSSP v1.3.0#15

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mfherbst merged 5 commits into
JuliaMolSim:masterfrom
azadoks:sssp
Apr 21, 2026
Merged

Add SSSP v1.3.0#15
mfherbst merged 5 commits into
JuliaMolSim:masterfrom
azadoks:sssp

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@azadoks azadoks commented Apr 16, 2026

@azadoks azadoks marked this pull request as ready for review April 16, 2026 13:16
@azadoks azadoks requested a review from mfherbst April 16, 2026 13:17
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One PR should indeed update the library version 😄

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I'm also not too sure about generalising type to an array of things. The alternative is to say something like "mixed". I'm not sure that's necessarily better, but I think we should at least briefly discuss this before reaching a decision.

My arguments for having just a single type identified is:

  • This is supposed to be metadata. If you cannot rely on the pseudos being of one type only, is it important what mixture of types they are at the expense of introducing the increased complexity of the two possible value types (either array or string). I am honestly not sure either way.
  • What you do now (i.e. having either a string or a vector of strings) is a breaking change as downstream PseudoPotentialData will break. So it involves quite some modifications downstream.

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Looks good after the conflict is resolved we can merge.

@mfherbst mfherbst merged commit 71d92ab into JuliaMolSim:master Apr 21, 2026
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