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Api degradation cbsqb3#2026

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dranasinghe wants to merge 23 commits intomasterfrom
api_degradation_cbsqb3
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Api degradation cbsqb3#2026
dranasinghe wants to merge 23 commits intomasterfrom
api_degradation_cbsqb3

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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.

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alongd and others added 22 commits September 3, 2020 13:59
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
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
avoid unexpected species identifier chemkinerror
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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lgtm-com bot commented Sep 14, 2020

This pull request introduces 2 alerts when merging 6eec04d into 3c13a22 - view on LGTM.com

new alerts:

  • 1 for Except block handles 'BaseException'
  • 1 for Unused import

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lgtm-com bot commented Sep 14, 2020

This pull request introduces 2 alerts when merging 69f5861 into 3c13a22 - view on LGTM.com

new alerts:

  • 1 for Except block handles 'BaseException'
  • 1 for Unused import

@JacksonBurns JacksonBurns added the Status: Abandoned This PR is severely out-of-date label Jun 21, 2023
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@alongd @oscarwumit @dranasinghe is this PR salvageable and/or still relevant?

@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 Sep 20, 2023
@github-actions github-actions bot added the abandoned abandoned issue/PR as determined by actions bot label Oct 21, 2023
@github-actions github-actions bot closed this Oct 21, 2023
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5 participants