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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Added BACs data from PR #421

Open alongd opened this issue 2 years ago • 4 comments

This PR added the BAC data computed by @cgrambow, @amarkpayne, @dranasinghe, and @mjohnson541 in PR #421, which is stall (#421 also adds reference species which are important for computing additional BAC values, and should eventually be merged as well). Once we're happy with this branch, we should also simultaneously merge a twin RMG-Py PR for updating Arkane's documentation.

alongd avatar Jan 02 '23 13:01 alongd

There are many linked and related PRs here, that we should either merge or close, before we completely forget what's going on and all the work is wasted. My impression from the comments is that some of them could make a big difference to some derived values.

  • #416
  • #417 (replaced by #421)
  • #418
  • #421 ("Replaces #417. New data and BACs are based on the updated enthalpies in #416 and the fitted atom energies in #418."
  • #603 (this PR) "adds BAC data from #421")

I'm worried by comments like "The previous data for Br was horribly wrong. New data should be double-checked." in the un-merged #416, since @davidfarinajr used Arkane to calculate a ton of halocarbon thermo.

rwest avatar Jul 15 '23 19:07 rwest

I just discovered this project dashboard https://github.com/orgs/ReactionMechanismGenerator/projects/4 which looks promising but somehow was last updated in February 2022, some 16 months ago. Can it be resurrected? Is anyone still around to do this?

rwest avatar Jul 15 '23 19:07 rwest

I'm worried by comments like "The previous data for Br was horribly wrong. New data should be double-checked." in the un-merged #416, since @davidfarinajr used Arkane to calculate a ton of halocarbon thermo.

I realized this on my branch, so the thermo should be ok. See https://github.com/davidfarinajr/RMG-Py/blob/errorCancelingReactions_py3/arkane/encorr/data.py#L47 https://github.com/davidfarinajr/RMG-Py/blob/errorCancelingReactions_py3/arkane/encorr/data.py#L63

commit here: https://github.com/davidfarinajr/RMG-Py/commit/a9ee46d37ef28f6be2abccc0fdaf3f0d91a168e5

davidfarinajr avatar Jul 16 '23 16:07 davidfarinajr

@oscarwumit, can you recommend whether we should abandon this PR and the values were (will be) added in a separate PR, especially in light of the project board Richard pointed to?

alongd avatar Jul 16 '24 09:07 alongd