Improve how large molecules are automatically cut during mechanism generation#2660

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donerancl wants to merge 24 commits intoReactionMechanismGenerator:mainfrom

donerancl:improve_auto_cut

Commits on Jan 27, 2025

Commits on Feb 4, 2025

Added missing entries to KineticsDB local context

jonwzheng
authored and
donerancl
committed
Added missing entries to KineticsDB local context

ssun30
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donerancl
committed
Extra debugging message for loading a KineticsDB

ssun30
authored and
donerancl
committed
Improved how database library labels are created.

ssun30
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donerancl
committed
incorporating changes from JB review
donerancl
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removing leftover debugging statements
donerancl
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notebook
donerancl
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added docstrings to many fragment_utils functions
donerancl
committed

Commits on Feb 7, 2025

reverted is_carbon
donerancl
committed

Commits on Feb 10, 2025

Define e_electronic_with_corrections, zpe before e0 conditions

alongd
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donerancl
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If E0 is not None (e.g., given directly by the user), use it

alongd
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donerancl
committed
Report e_elect + ZPE in SI only if they're not None

alongd
authored and
donerancl
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Added an example for inputting E0 directly

alongd
authored and
donerancl
committed