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Update atom enthalpies #1955
Update atom enthalpies #1955
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Codecov Report
@@ 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 |
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. |
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. |
Changing base to |
The only file in conflict is the |
New atom enthalpies lead to new conformer energy of H2O2 test species (difference of 0.02 kcal/mol).
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I rebased this and ReactionMechanismGenerator/RMG-database#416 There's discussion on there between @cgrambow and @amarkpayne. 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? |
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. |
Corresponds to ReactionMechanismGenerator/RMG-database#416. Fixes unit tests that are affected by the updated enthalpies.