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Compute IDT and IDT SA using Cantera#150

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alongd wants to merge 40 commits intomainReactionMechanismGenerator/T3:mainfrom idtReactionMechanismGenerator/T3:idtCopy head branch name to clipboard

+105,814-161

Commits

Commits on Nov 2, 2024

• Print values if the test helper function almost_equal() fails

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• RMG Cantera files are now in the updated YAML format

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• Fix Cantera files after running RMG

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Commits on Dec 3, 2024

• Removed global_observables from adapters and factory

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• Added get_o2_stoichiometry() to common

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• Tests: get_o2_stoichiometry()

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• Added 'role' to species in schema

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• Added determine_concentrations_by_equivalence_ratios() to common

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• Tests: determine_concentrations_by_equivalence_ratios()

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• Added update_species_concentrations() in main

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• Tests: update_species_concentrations()

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• Added the Cantra IDT adapter

  

  NellyMitnik

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• Tests: Cantera IDT

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• Removed get_idt_by_T from adapter.py and from the RMG adapter

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• Compute IDT SA in main T3 loop

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• Tests: Modifications to main tests

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• Added common.remove_numeric_parentheses()

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• Tests: common.remove_numeric_parentheses()

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• Minor: add exception message in rmg incore script

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• Modified the signature of get_sa_coefficients()

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Commits on Dec 4, 2024

• f schema

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• f main test

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• f schema test

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• f common

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• f main

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• f rmg runner

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• f schema

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• f rmg constant TP

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• f main

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• f ctIDT init

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• f ct IDT

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• f tst idt

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• Added numpy_to_list() to common

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• Tests: common numpy_to_list()

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• Use numpy_to_list() in rmg_constantTP to save human readable YAML files

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• Check file exists before fixing Cantera file

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• Modularize restart()

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• f rmg runner ?

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• f main idt

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• f schema

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