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Remove penalization in fugacity computations and improve Gibbs energy calculation#5

Draft

volpatto wants to merge 64 commits intomasterfrom

fb-RES-166-improve-cubiceos-gibbs-energy

Commits on Jan 29, 2021

Commits on Feb 1, 2021

Commits on Feb 2, 2021

Commits on Feb 3, 2021

Merge branch 'refactor-cubiceos-bindings' into hydrocarbon-mixtures-tests
volpatto
committed

Commits on Feb 4, 2021

Commits on Feb 7, 2021

Add phase composition comparison for pedersen 63 ex
volpatto
committed

Commits on Feb 9, 2021

Commits on Feb 13, 2021

Merge branch 'master' into hydrocarbon-mixtures-tests
volpatto
committed

Commits on Mar 1, 2021

Merge branch 'master' into hydrocarbon-mixtures-tests
Diego Tavares Volpatto
committed
Update CubicEOS with BIPs sanitizer from master
Diego Tavares Volpatto
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Add a TODO for commented code in CubicEOS.cpp
Diego Tavares Volpatto
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Replace pvtlib xlsx by a csv with data used only
Diego Tavares Volpatto
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Remove unnecessary example scripts
Diego Tavares Volpatto
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Remove unused utility function in Pedersen and Whitson examples
Diego Tavares Volpatto
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Commits on Mar 2, 2021

Convert Pedersen scripts to tests
Diego Tavares Volpatto
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Move Pedersen tests to regression tests dir
Diego Tavares Volpatto
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Add regression check for fugacities in Pedersen test
Diego Tavares Volpatto
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Add regression files for Pedersen tests
Diego Tavares Volpatto
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Update Pythons dependencies
Diego Tavares Volpatto
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Commits on Mar 3, 2021

Add Whitson ex 18 tests for equilibrium calculations
Diego Tavares Volpatto
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Minor fix in a fixture for Pedersen case
Diego Tavares Volpatto
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Add fugacities/activities tests for Whitson ex 18
Diego Tavares Volpatto
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Remove Whitson ex 18 scripts
Diego Tavares Volpatto
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Commits on Mar 4, 2021

Update LV equilibrium regression for CH4-H2S system
Diego Tavares Volpatto
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Fix small typo in PhaseIdentification.hpp
Diego Tavares Volpatto
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Small refactor in gibbsResidualEnergyComparison for phase identification
Diego Tavares Volpatto
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Commits on Mar 5, 2021

Add free function to compute species fugacity in CubicEOS.cpp
Diego Tavares Volpatto
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Move normalized Gibbs function to above CubicEOS Impl
Diego Tavares Volpatto
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Add a free function to select Z based on Gibbs energy
Diego Tavares Volpatto
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Commits on Mar 8, 2021

Expose and add bindings for Z through ChemicalProperties
Diego Tavares Volpatto
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WIP: restore Z selection in Cubic EOS just for some tests
Diego Tavares Volpatto
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Commits on Mar 10, 2021

Remove hanging "private" in CubicEOS Impl
Diego Tavares Volpatto
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Improve Reaktoro python install while developing
Diego Tavares Volpatto
committed

Commits on May 27, 2021

Merge branch 'master' into fb-RES-166-improve-cubiceos-gibbs-energy
Diego Tavares Volpatto
committed
Put xfail mark in tests with liq phase which are failing
Diego Tavares Volpatto
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Commits on Jul 1, 2021

Enable Z selection by Gibbs energy
Diego Tavares Volpatto
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Add comment about phase identification switch-case
Diego Tavares Volpatto
committed

Commits on Jul 7, 2021

fix indentation
alexandrebbruno
committed

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