Issues in the XY_Addition_MultipleBond training data and corresponding libraries

[xiaoruiDong]

Hey David @davidfarinajr ,

During the hackathon (Mar 28, 2022), we found that the training data in the reaction family XY_Addition_MultipleBond has no Tmin and Tmax data, which is partially due to that they are also missing in the source libraries 2-BTP, CH3Cl, and CF2BrCl. We found they could cause errors when loading the database on RMG-website and when calling family.add_rule_to_training. As you are the author of these files, do you mind adding Tmin and Tmax information to the training.py and the library files? Besides, I am not exactly sure if those with rank = 3 are correctly assigned? can you also check and correct them if necessary?

Many thanks!

[davidfarinajr]

Ah, I didn't realize this, thanks for bringing it to my attention. I added some commits to this database PR #549 which add Tmin and Tmax. I also opened an RMG-Py PR with a test to check for this ReactionMechanismGenerator/RMG-Py#2287.

[davidfarinajr]

I also fixed the ranks on that PR so they are more consistent

[xiaoruiDong]

Great! Thanks for the help! I can help review the PR later.