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Datasets and properties#358

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prehner merged 15 commits into
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ad-dataset-properties
May 22, 2026
Merged

Datasets and properties#358
prehner merged 15 commits into
developmentfrom
ad-dataset-properties

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@g-bauer g-bauer commented May 19, 2026

This PR is part one of a replacement for #350. It introduces data set structures for pure substances and binary mixtures. The goal is to make working with (experimental) data collections easier.

Data sets are provided for pure substances and binary mixtures. A data set is connected to a property such as vapor pressures or bubble point pressures. Once created, it can be evaluated from currently existing equations of state (non-AD). Furthermore, for models that support parameter-ad, parameter gradients can be computed. In a next PR this will be connected to a regression framework.

Infrastructure changes:

  • I made ndarray non-optional. Can be reverted if there are strong opinions about it.
  • Calculations for properties moved to own files (was in ad/mod.rs)
  • I tried making ParameterAD more robust also with respect to the regression framework. Could be more elegant but a better way would be to actually redesign our parameter handling in general so for now it should do the job.

@g-bauer g-bauer requested a review from prehner May 19, 2026 11:42
@g-bauer g-bauer changed the base branch from main to development May 19, 2026 11:55
@prehner prehner merged commit 5008b2b into development May 22, 2026
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@prehner prehner deleted the ad-dataset-properties branch May 22, 2026 05:52
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2 participants