Feature coverage of examples

[nyee]

It is not clear what all the examples we have in RMG-tests are supposed to test. We should probably review what features we want each job to test. Here is a list of the ones we are currently running on Travis:

• eg1: ethane pyrolysis, no p-dep
• eg3: liquid octane oxidation, octane as solvent, very light pruning
• eg5: n-heptane pyrolysis with p-dep
• eg6: ethane oxidation with p-dep
• eg7 ethane pyrolysis, no pdep, tighter addToCore tolerance, but looser finish criteria than eg1
• MCH: methyl cyclohexane oxidation, no pdep
• NC: methyl amine oxidation, no pdep
• solvent_hexane: liquid hexane oxidation, hexane as solvent
• methane: methane oxidation, no pdep

Although I don't know the story behind all of these, it seems the pairs eg1/eg7, eg5/eg6, eg3/solvet_hexane, and methane/eg6 have some degree of unnecessary redundancy.

Features currently tested:

• liquid reactors, solvent thermo (eg3, solvent_hexane)
• p-dep (eg5, eg6)
• ring corrections (MCH)
• nitrogen chemistry (NC)

Features not currently tested sufficiently:

• resonance/aromaticity
• polycyclics thermo corrections
• pruning
• QMTP (not sure if its a good idea to test considering limited travis time)
• Pretty much every feature that is not finished yet: isotopes, benzene reactivity, sulfur chemistry, long-distance interactions

[nyee]

Also just noticed that methane examples doesn't specify N2 has non-reactive so it gets nitrogen chemistry. I somehow doubt that was intended.

[KEHANG]

@nyee thanks for summarizing.