Add coverage-dependent thermo lib for example use#714
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sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
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Add coverage-dependent thermo lib for example use#714sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
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There is a PR in progress to enable RMG to read coverage dependent thermo from libraries ReactionMechanismGenerator/RMG-Py#2646, but we have none in RMG-database to use as examples, so this adds a library with Jongyoon's CO coverage dependence corrections on Pt applied on top of the current surfaceThermoPt111 entry for XCO. This will make it much easier to share examples of using coverage dependent thermo in RMG.
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There is a PR in progress to enable RMG to read coverage dependent thermo from libraries ReactionMechanismGenerator/RMG-Py#2646, but we have none in RMG-database to use as examples, so this adds a library with Jongyoon's CO coverage dependence corrections on Pt applied on top of the current surfaceThermoPt111 entry for XCO. This will make it much easier to share examples of using coverage dependent thermo in RMG.
This probably needs an accompanying Jupyter Notebook demonstrating the changes.