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Batched gpr sampling - updated#6

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StuartBenjamin wants to merge 11 commits into
d-burg:mainfrom
StuartBenjamin:Batched_GPR_sampling_updated
Open

Batched gpr sampling - updated#6
StuartBenjamin wants to merge 11 commits into
d-burg:mainfrom
StuartBenjamin:Batched_GPR_sampling_updated

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@StuartBenjamin

@StuartBenjamin StuartBenjamin commented Jun 9, 2026

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This PR increases efficiency when sampling random profiles repeatedly (during the pressure-match step for example) by calling numpy.linalg.eigh only once for each profile; this differs from generate_profiles, where numpy.linalg.eigh is computed at each call.
The speedup impacts the total generate_bouquet wall time only if a large number of samples are required, or the resolution of the input kinetic profiles is high.

This pull request includes updates to the test suite (now using batched GPR sampling), as well as a speed test of the batched sampling.

This PR builds on #5, and should be adopted after #5.

@StuartBenjamin StuartBenjamin mentioned this pull request Jun 9, 2026
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