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Update atom enthalpies #1955

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wants to merge 3 commits into from
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Update atom enthalpies #1955

wants to merge 3 commits into from

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cgrambow
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Corresponds to ReactionMechanismGenerator/RMG-database#416. Fixes unit tests that are affected by the updated enthalpies.

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codecov bot commented Oct 18, 2021

Codecov Report

Merging #1955 (2a16b73) into main (215eb1b) will decrease coverage by 1.37%.
The diff coverage is n/a.

❗ Current head 2a16b73 differs from pull request most recent head ada3bd8. Consider uploading reports for the commit ada3bd8 to get more accurate results

@@            Coverage Diff             @@
##             main    #1955      +/-   ##
==========================================
- Coverage   48.57%   47.20%   -1.37%     
==========================================
  Files         110      104       -6     
  Lines       30812    27706    -3106     
  Branches     8054     7133     -921     
==========================================
- Hits        14968    13080    -1888     
+ Misses      14320    13220    -1100     
+ Partials     1524     1406     -118     

see 60 files with indirect coverage changes

📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more

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This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 21, 2023
@amarkpayne
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Just commenting here to keep this alive for a bit longer. We'll probably want this in for the BAC paper @oscarwumit , but if I remember correctly this needed to wait for some other stuff to get in.

@github-actions github-actions bot removed the stale stale issue/PR as determined by actions bot label Jun 22, 2023
@JacksonBurns
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Changing base to main to see how out of date this is.

@JacksonBurns JacksonBurns changed the base branch from master to main June 22, 2023 13:53
@JacksonBurns
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The only file in conflict is the CI.yml. I'm going to resolve this, and then it needs a look over @oscarwumit @cgrambow @amarkpayne

Colin Grambow and others added 3 commits July 15, 2023 15:14
New atom enthalpies lead to new conformer energy of H2O2 test species
(difference of 0.02 kcal/mol).
@rwest rwest force-pushed the update_atom_enthalpies branch from 9e6b3ef to ada3bd8 Compare July 15, 2023 19:18
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rwest commented Jul 15, 2023

I rebased this and ReactionMechanismGenerator/RMG-database#416

There's discussion on there between @cgrambow and @amarkpayne.
But I see it was referenced by ReactionMechanismGenerator/RMG-database#421
which says it depends on ReactionMechanismGenerator/RMG-database#416 and also ReactionMechanismGenerator/RMG-database#418
Then that was mentioned by ReactionMechanismGenerator/RMG-database#603

I'm now rather confused - does @alongd (who wrote ReactionMechanismGenerator/RMG-database#603 which seems to be one of the most recent) know what's going on? Which of these should be merged and which should be closed without merging?

@JacksonBurns JacksonBurns mentioned this pull request Jul 25, 2023
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This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Oct 14, 2023
@github-actions github-actions bot added the abandoned abandoned issue/PR as determined by actions bot label Nov 13, 2023
@github-actions github-actions bot closed this Nov 13, 2023
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4 participants