Blowers-Masel fitting: changes and refactoring#2917

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rwest wants to merge 19 commits intoReactionMechanismGenerator:mainfrom

rwest:fixbm

Commits on Apr 10, 2026

Minor refactor of kinetics _make_rule and rate averaging comments.
rwest
committed
Minor refactor of kinetics _make_rule: outdent an "if True:" block
rwest
committed
Don't trust Blowers-Masel rate rule with abs(n) > 5.0
rwest
committed
ArrheniusBM.get_activation_energy can cope with negative E0

davidfarinajr
authored and
rwest
committed
Reuse dHrxn since we're in a loop.
rwest
committed
Better starting guesses for optimization of lnA, n, E0.

davidfarinajr
authored and
rwest
committed
Simplify and hopefully optimize exponential in fitting.
rwest
committed
Revised Blowers-Masel ArrheniusBM fitting.

davidfarinajr
authored and
rwest
committed
modifying BM fitting so w0 is always at least 2 E0

Nora Khalil
authored and
rwest
committed
ArrheniuschargeTransferBM.get_activation_energy can cope with negative E0
rwest
committed
Update ArrheniusChargeTransferBM.fit_to_reactions
rwest
committed
Handle negative E0 in ArrheniusBM and ArrheniusChargeTransferBM by adjusting activation energy calculation.
rwest
committed
Refactor ArrheniusBM and ArrheniusChargeTransferBM
rwest
committed
Use constants.R instead of 8.314 or 8.314472
rwest
committed
Fix w0 bug in Blowers-Masel fitting.
rwest
committed
Simplify some array slicing for leave-one-out selection.
rwest
committed
Refactoring to avoid AttributeError in _make_rule

Nora-Khalil
authored and
rwest
committed
Update the cross_validate method to match the _make_rule method, for fitting kinetics.
rwest
committed
Modernize display.py IPython detection

rwest
and
claude
committed

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Blowers-Masel fitting: changes and refactoring#2917

Blowers-Masel fitting: changes and refactoring#2917
rwest wants to merge 19 commits intoReactionMechanismGenerator:mainfrom
rwest:fixbm

Commits on Apr 10, 2026

Minor refactor of kinetics _make_rule and rate averaging comments.

Minor refactor of kinetics _make_rule: outdent an "if True:" block

Don't trust Blowers-Masel rate rule with abs(n) > 5.0

ArrheniusBM.get_activation_energy can cope with negative E0

Reuse dHrxn since we're in a loop.

Better starting guesses for optimization of lnA, n, E0.

Simplify and hopefully optimize exponential in fitting.

Revised Blowers-Masel ArrheniusBM fitting.

modifying BM fitting so w0 is always at least 2 E0

ArrheniuschargeTransferBM.get_activation_energy can cope with negative E0

Update ArrheniusChargeTransferBM.fit_to_reactions

Handle negative E0 in ArrheniusBM and ArrheniusChargeTransferBM by adjusting activation energy calculation.

Refactor ArrheniusBM and ArrheniusChargeTransferBM

Use constants.R instead of 8.314 or 8.314472

Fix w0 bug in Blowers-Masel fitting.

Simplify some array slicing for leave-one-out selection.

Refactoring to avoid AttributeError in _make_rule

Update the cross_validate method to match the _make_rule method, for fitting kinetics.

Modernize display.py IPython detection