Jonathan Zheng

[TODO]: Update filepaths in notebooks to use os.path or pathlib

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The notebooks currently encode filepaths in strings, for instance `"../tests/data/example_model_v1_regression_mol.pt"`. However, it is a better practice to use `os.path.join` or `pathlib` to join paths, to ensure that the filepaths will...

Generating reactions for nitrobenzenes is very slow

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### Bug Description There are two separate but related issues that I observed. First, an RMG website user mentioned that using RMG kinetics search for nitro-substituted benzenes causes the kinetics...

Arkane takes a long time to run due to loading Julia dependencies

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### Bug Description Running `Arkane.py` takes much longer than expected (i.e. close to 1 hour rather than 1 second on a local machine) for simple TST calculations. ### How To...

Unable to access some kinetic data

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https://rmg.mit.edu/database/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/0/

certain solvent library entries give "OverflowError"

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### Problem Attempting to access solvent 96 (4-methylpentan-2-ol) gives the result `OverflowError: math range error` ### Reproduce Go to https://rmg.mit.edu/database/solvation/libraries/solvent/96/ , or go to https://rmg.mit.edu/database/solvation/libraries/solvent/ and navigate to entry 96....

The Django version used by RMG-website is no longer supported. We should update Django to version 4.2 LTS (or, 3.2 and then 4.2) to avoid any conflicts down the road....

# Issue Sometimes the CIR is unable to resolve CAS numbers. This may limit the use of the RMG website if a user is unable to find the adjacency list...

should we include data for k(T, P0) = 0?

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### Overview There are several data I found in the Glarborg libraries ([one](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C1/150/), [two](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C2/378/), [three](https://rmg.mit.edu/database/kinetics/libraries/Glarborg/C3/478/)) that report `k(T,P0)=0` where P0 is some low pressure. ### Question Should we include these?...

Tree gen - Singlet Carbene Intra disproportionation

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Tree generated as directed in RMG developer hours. (1) Ran BM notebook (2) added tree gen parameters (set autoGenerated = True, added reactantNum and productNum)

From #636, we noticed that some of the critical pressure estimates were wrong, despite the unit tests passing for them. Our unit tests did not sufficiently test against other implementations...