mazeau

more as a note to myself, but after the rebase, this passes all py tests locally

probably doesn't matter too much here, but I get errors with the py tests on discovery ``` ====================================================================== ERROR: Test that generate_thermo_data() works correctly on gaussian PM3. ---------------------------------------------------------------------- Traceback (most...

when trying to run the meoh synthesis model, I get this error: ``` /home/mazeau.e/.conda/envs/rmg_env/lib/python3.7/site-packages/scipy/optimize/optimize.py:1978: LinAlgWarning: Ill-conditioned matrix (rcond=9.79183e-18): result may not be accurate. fu = func(x, *args) /home/mazeau.e/.conda/envs/rmg_env/lib/python3.7/site-packages/scipy/optimize/optimize.py:1978: LinAlgWarning: Ill-conditioned...

I think the change to line 1626 is the cause for this error because `same_species_lists` expects lists and can't deal with the product structures

After the rebase, I still see the same error: ``` Initialization complete. Starting model generation. conditions choosen for reactor 0 were: T = 483.0 K, Generating initial reactions... For reaction...

THis is the unitt test error that I get: ``` ====================================================================== ERROR: ensure rxns with multiple transition states are kept as separate reactions ---------------------------------------------------------------------- Traceback (most recent call last): File...

Hi, so I did as you suggested and am now getting this error on both main branches of py and db: ``` Adding reaction library BurkeH2O2inArHe to model edge... Traceback...

upon further inspection, @davidfarinajr and I think it looks like there is some mismatch with rate efficiencies ` ReactionMechanismSimulator.ThirdBody(::Any, !Matched::Dict{N, K}, !Matched::Dict{String, K}, !Matched::Q) where {N

Does anyone like the idea of keeping the unmolested deutschmann reactions in one direction in one library and then the "fixed" Ea in a separate "adjusted" deutschmann library? That way...