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Added BACs data from PR #421 #603

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Added BACs data from PR #421 #603

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alongd
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@alongd alongd commented Jan 2, 2023

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.

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rwest commented Jul 15, 2023

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.

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.

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rwest commented Jul 15, 2023

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?

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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: davidfarinajr/RMG-Py@a9ee46d

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alongd commented Jul 16, 2024

@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?

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