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Add Equilibration Layer #608

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Add Equilibration Layer #608

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@lilyminium lilyminium commented Jan 21, 2025 •
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Description

Fixes #607
Fixes #616

This peels off code from #603.
It relies on additions in #602 and #606 to work.

Adds:

  • StoredEquilibrationData (for data storage)
  • EquilibrationDataQuery (for data retrieval)
  • EquilibrationProperty (for convergence)
  • EquilibrationSchema, EquilibrationLayer, base classes
  • additional convergence conditions for multi-property convergence and any/all specification
  • allowing UNDEFINED properties to store data

To do:

  • add tests for requiring a number of uncorrelated samples

@lilyminium lilyminium mentioned this pull request Jan 23, 2025
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@mattwthompson mattwthompson added this to the 0.4.11 milestone Jan 28, 2025
@mattwthompson mattwthompson mentioned this pull request Jan 28, 2025
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Have EquilibrationLayer not return "unsuccessful" properties Add EquilibrationLayer
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@lilyminium @mattwthompson