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Comments on several pull requests have noticed some non-identical thermo in the rmg/nitrogen test in the regression tests. It shows up something like this:
The diff may appear in other pull requests but without anyone delving into the logs and commenting.
It is mostly just mentioned and then ignored, although @goldmanm discussed it briefly here
One species had different thermo [C]1=NO1, which was due to whether RMG used the group additivity value of ring(Cyclopropene) or ring(oxirene), a 30 kcal difference. Neither of these groups is likely giving accurate values for the thermo, but the change either shows some indeterminate nature of RMG or that we are losing resonance structures in the simulation with these changes.
I suspect it's an indeterminate behaviour.
How To Reproduce
Look at the logs of the automated regression tests, or (presumably) estimate the thermo of O1[C]=N1 a bunch of times.
Expected Behavior
Thermo of O1[C]=N1 would be consistent.
Installation Information
Describe your installation method and system information.
detected by reading regression logs, so whatever is in Travis
The text was updated successfully, but these errors were encountered:
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Bug Description
Comments on several pull requests have noticed some non-identical thermo in the rmg/nitrogen test in the regression tests. It shows up something like this:
It appears in comments on these separate pull requests:
The diff may appear in other pull requests but without anyone delving into the logs and commenting.
It is mostly just mentioned and then ignored, although @goldmanm discussed it briefly here
I suspect it's an indeterminate behaviour.
How To Reproduce
Look at the logs of the automated regression tests, or (presumably) estimate the thermo of
O1[C]=N1
a bunch of times.Expected Behavior
Thermo of
O1[C]=N1
would be consistent.Installation Information
Describe your installation method and system information.
The text was updated successfully, but these errors were encountered: