feat: Enable additional constraint options for initial equilibrium reaction solve - #4145
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…lityConcentration
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…lityConcentration
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… it in GEOS rather than HPCReact for now
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…ion' into feat/frankfei/activityModelAPI
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…/HPCReactEnforceConstraints Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
…/activityModelAPI Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
…eactEnforceConstraints Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
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This PR aims to plug in the new feature in
HPCReact(GEOS-DEV/HPCReact#25) that allows for additional constraint options for the initial equilibrium solve. Previously, we only have one constraint type which is based on target aggregate/total concentrations.Specific changes include:
A new
primarySpeciesConstraintTypesinput that defines the constraint type for each primary species during initial equilibrium solve. Available options includeaggregateConcentration,pX,chargeBalance, andmineralEquilibrium. (mineralEquilibriumnot yet implemented though).The old
primarySpeciesAggregateConcentrationfield specification becomesprimarySpeciesConstraintValue, read in whatever units each species' constraint implies.Input checking method
checkPrimarySpeciesConstraintsduringpostInputInitializationthat checks the length of theprimarySpeciesConstraintTypesinput list, ensureschargeBalanceis not applied on a neutral species and at most one species carrying the charge balance constraint.Merge the activity model development first, add initial constitutive relations api HPCReact#17, feat: Plug in HPCReact Activity Model #4140
Merge HPCReact PR first feat: Add additional constraint options for enforceEquilibrium HPCReact#25
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