Updated RMG-Java kinetics libraries using new importOldDatabase.py scrip#4
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rwest wants to merge 4 commits intoReactionMechanismGenerator:masterfrom
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Updated RMG-Java kinetics libraries using new importOldDatabase.py scrip#4rwest wants to merge 4 commits intoReactionMechanismGenerator:masterfrom
rwest wants to merge 4 commits intoReactionMechanismGenerator:masterfrom
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…cript. These have comments and MultiKinetics (instead of duplicates). One strange thing is that the adjacency lists no longer seem to sort the atoms by connectivity, meaning that they now seem to vary, making the diff a little confusing. Also, the modified 'history' items make the diff annoying. For those two reasons, this for now is on a separate branch, not master.
Some of these were probably hand-written before, and thus perhaps easier to read. This will at least ensure consistency, however. I'm not sure which is preferable. Oh, and I removed the timestamp from the history, so hopefully it changes a bit less often (not a complete solution)
These were missing units on the T0
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Is this pull request deprecated? Maybe we should delete it. |
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It looks it. I'll close it now. |
kblondal
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Add hyphens to tree for single bonds
JacksonBurns
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Mar 23, 2026
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Re-imported RMG-Java kinetics libraries using new importOldDatabase.py script.
These have comments and MultiKinetics (instead of duplicates).
One strange thing is that the adjacency lists no longer seem
to sort the atoms by connectivity, meaning that they now seem
to vary, making the diff a little confusing.
Also, the modified 'history' items make the diff annoying.
For those two reasons, this for now is on a separate branch,
not master.
I'm not actually requesting you pull this until these things are resolved, but figure this branch (and pull request) will be a useful place to discuss changes.