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ReactionMechanismGenerator / RMG-Py Public

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Add SIDT adsorption correction predictors#2939

Merged

mjohnson541 merged 11 commits into

mainReactionMechanismGenerator/RMG-Py:mainfrom

sidt_adsorption_correctionsReactionMechanismGenerator/RMG-Py:sidt_adsorption_correctionsCopy head branch name to clipboard

May 12, 2026

Conversation Commits11 (11)Checks Files changed

Merged

Add SIDT adsorption correction predictors#2939
mjohnson541 merged 11 commits into
mainfrom
sidt_adsorption_corrections

Commits

Commits on May 11, 2026

Add pysidt-rmg to environment
mjohnson541
committed
add pysidt imports in data/thermo.py
mjohnson541
committed
add pysidt to conda build dependencies
mjohnson541
committed
handle use of adsorption corrections for training reactions
mjohnson541
committed
handle setup and loading of thermo SIDTs
mjohnson541
committed
load adsorption correction SIDTs
mjohnson541
committed
enable use of SIDT adsorption correction predictors
mjohnson541
committed
load only files that are present
mjohnson541
committed
add database tests that the SIDTs load properly and work
mjohnson541
committed
properly parse metal out from SIDT adsorption tree specification
mjohnson541
committed
handle missing tridentate substructures
mjohnson541
committed

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