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fragments thermo is probably wrong
decay_molecule breaks down a molecular structure using decay_group_recipe_pairs a list of template,recipe pairs for instant decay reactions
…they don't already exist
Note that we have no need to check decay on the side of the reaction that generated the reaction, since those species are in the core Here we can't handle the case where the reaction is generated in the reverse direction this is because the species after the decay won't match the reaction template in the estimated direction for now since we can't estimate in both directions we let it create those species without a decay
…ated in the opposite direction
avoid unexpected species identifier chemkinerror
This reverts commit 6e8852a.
…n file"" This reverts commit 0415563.
Using Matt's commit that automatically decompose unstable species to stable ones sometime result in chemkin assertion error because the number of reactants and products no equal
the dlpno//def2tzvp//wb97xd/def2svp LOT corrections has not been merged to rmg database, this resolves error when trying to compute rates with this LOT
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This pull request introduces 2 alerts when merging 6eec04d into 3c13a22 - view on LGTM.com new alerts:
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This pull request introduces 2 alerts when merging 69f5861 into 3c13a22 - view on LGTM.com new alerts:
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@alongd @oscarwumit @dranasinghe is this PR salvageable and/or still relevant? |
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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. |
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Motivation or Problem
We notice CBS-QB3 some deviations compare to DLPNO-CCSD(T) for kinetics. The analysis revealed that empirical corrections in CBS-QB3 may be causing this. Therefore, the load_energy() module modified to accept new options to remove empirical corrections for final energy.
Description of Changes
load_energy() module was changed.
Testing
By default, every test should pass.
Reviewer Tips
Suggestions for verifying that this PR works or other notes for the reviewer.