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ReactionMechanismGenerator / RMG-Py Public

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Fix E0 energy_correction in pressure dependence calculations.#2835

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rwest wants to merge 9 commits intomainReactionMechanismGenerator/RMG-Py:mainfrom

e0fixReactionMechanismGenerator/RMG-Py:e0fixCopy head branch name to clipboard

Conversation Commits9 (9)Checks Files changed

Open

Fix E0 energy_correction in pressure dependence calculations.#2835
rwest wants to merge 9 commits intomainfrom
e0fix

Commits

Commits on Aug 4, 2025

Add note to docstring about adding energy_correction
rwest
committed
Report energy_correction in __repr__ of a Configuration.
rwest
committed
Use lowest energy Configuration for energy_correction.
rwest
committed
Remove energy_correction from TS E0 values when writing Arkane input file
rwest
committed
Fix diffmodels.py exception handling for surface mechanisms.
rwest
committed
Use the Tmin,Tmax,Pmin,Pmax if specified in an Arkane job.
rwest
committed
Fix string formatting error.
rwest
committed
Fix unit tests for Arkane reading of P and T limits.
rwest
committed
Clean up remaining tests in arkane/commonTest.py
rwest
committed

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