RMG-database icon indicating copy to clipboard operation
RMG-database copied to clipboard

Make sure that reaction families appear in reccomended.py

Open alongd opened this issue 1 year ago • 0 comments
trafficstars

Not all families in the RMG-db appear in the recommended.py file. I'm not sure whether this is on purpose or not, but it is worthwhile to check. For example, the H2_Loss family seems very reasonable and beneficial for models, yet it is never used by RMG unless explicitly asked for by the user in the input file. I think it should be added to default and ch_pyrolysis. It is also a good idea to go over all of our families and see that they are included in recommended.py appropriately.

alongd avatar Jul 02 '24 06:07 alongd