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ReactionMechanismGenerator
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Isomorphism Improvements
Build Documentation
#3800:
Pull request
#2998
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rwest
42m 46s
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Generate_tree to run on families with own_reverse==True but no defined reverseMap in groups.py
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Modifications to Arrhenius BM's get_w0() to enable halocarbene_recombination_double retraining
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Diagnose mismatched conformer degrees of freedom, instead of surfacing them as a bare "Singular matrix"
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Use a paired RMG-database worktree when one exists
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Check labels Isomorphism Option
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Reject zero rate coefficients and improve collision limit checks
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Reject zero rate coefficients and improve collision limit checks
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Generate_tree to run on families with own_reverse==True but no defined reverseMap in groups.py
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Isomorphism Improvements
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Modifications to Arrhenius BM's get_w0() to enable halocarbene_recombination_double retraining
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Diagnose mismatched conformer degrees of freedom, instead of surfacing them as a bare "Singular matrix"
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dof-diagnostics
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Use a paired RMG-database worktree when one exists
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54m 54s
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Require atom style objects to have the same labels to match
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Check labels Isomorphism Option
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Update Surface UQ Jupyter Notebook with RMG 4 Plots
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Update Surface UQ Jupyter Notebook with RMG 4 Plots
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Update Surface UQ Jupyter Notebook with RMG 4 Plots
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Further modifications to the CO2RR example
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Build Documentation
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Isomorphism Improvements
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Merge pull request #2995 from ReactionMechanismGenerator/fix_resonanc…
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Isomorphism Improvements
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Make Regression Tests Pass by Default
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