RMG-Py Version 3.3.0 `stable` Update#2827

Merged

JacksonBurns merged 718 commits intostablefrom

Jul 11, 2025

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Commits on Nov 21, 2024

skip a test in solvation

JacksonBurns
authored and
ssun30
committed
add missing kwarg to fragment update method

JacksonBurns
authored and
ssun30
committed
Fixed some tests from bad automated conversions

JacksonBurns
authored and
ssun30
committed
enable fitting of TS solute rules

mjohnson541
authored and
ssun30
committed
allow inclusion of refractive index in Solvent object

mjohnson541
authored and
ssun30
committed
change TS solvation handling to new system

mjohnson541
authored and
ssun30
committed
added Marcus kinetics

mjohnson541
authored and
ssun30
committed
allow direct specification of viscosity and electrode distance for the RMS reactor

mjohnson541
authored and
ssun30
committed
handle electronchange when constructing RMS objects

mjohnson541
authored and
ssun30
committed
handle Marcus in RMS yaml constructionn

mjohnson541
authored and
ssun30
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handle Marcus kinetics in fix_barrier_height

mjohnson541
authored and
ssun30
committed
handle solvation for Marcus kinetics

mjohnson541
authored and
ssun30
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handle kinetics averaging for Marcus

mjohnson541
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ssun30
committed
handle Marcus kinetics within tree generation and rule generation

mjohnson541
authored and
ssun30
committed
add ethylene carbonate and acetonitrile SEI examples

mjohnson541
authored and
ssun30
committed
fix bug with species initialization

mjohnson541
authored and
ssun30
committed
Fixed a typo in test lose charge
ssun30
committed
Add set_reference_potential for SurfaceChargeTransfer
ssun30
committed
Set reference potential now always sets to 300 K
ssun30
committed
Fixed A-factor correction for SurfaceChargeTransfer
ssun30
committed
Added CO2RR example
ssun30
committed
Extra error logging in HBI thermo estimation.

rwest
authored and
ssun30
committed
Ignore PCET vdW families for surface coverage test
ssun30
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Changed rate coefficient test to use rtol
ssun30
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update_charge skips cutting labels
ssun30
committed
Fixed Fragment test
ssun30
committed

Commits on Nov 24, 2024

Changed RMS branch to for_rmg

ssun30
authored and
rwest
committed
Use the lithium_rebase branch of RMG-database for CI
ssun30
committed
fixup! enable use of non-surface charge transfer families

rwest
authored and
ssun30
committed
Small efficiency gain checking for charged species.

rwest
authored and
ssun30
committed

Commits on Nov 27, 2024

Commits on Dec 3, 2024

Commits on Dec 13, 2024

adding resonance for adsorbates
bjkreitz
committed
add resonance to get_thermo_for_surface_species
bjkreitz
committed
add tests and fix pathfinderTest
bjkreitz
committed
include N
bjkreitz
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Restore the atom labels to every molecule.

rwest
authored and
bjkreitz
committed
Estimating thermo of an adsorbate Species now re-orders Species.molecule.

rwest
authored and
bjkreitz
committed
Fix bug in sorting molecules.

rwest
authored and
bjkreitz
committed
add is_double_or_triple function to Bond class
bjkreitz
committed
improve pathfinderTest with more tests
bjkreitz
committed

Commits on Dec 16, 2024

Merge pull request #2511 to add resonance for surface adsorbates
rwest
authored

Commits on Jan 13, 2025

attempt to update CI to use artifacts v4 for upload
jonwzheng
committed

Commits on Jan 15, 2025

use conda-forge for graphviz to avoid bug
jonwzheng
committed

Commits on Jan 17, 2025

Commits on Jan 21, 2025

Merge pull request #2748 from ReactionMechanismGenerator/update_artifacts_to_v4
JacksonBurns
authored

Commits on Jan 27, 2025

Added missing entries to KineticsDB local context

jonwzheng
authored and
ssun30
committed

Commits on Feb 2, 2025

Commits on Feb 8, 2025

Added an example for inputting E0 directly
alongd
committed

Commits on Feb 10, 2025

Commits on Feb 14, 2025

Commits on Feb 22, 2025

Commits on Feb 24, 2025

Merge pull request #2761 from sevyharris/gaussian_fix_rot_const
sevyharris
authored

Commits on Feb 26, 2025

Commits on Feb 27, 2025

improve comments on mkl version requirements
sevyharris
committed

Commits on Feb 28, 2025

Merge pull request #2766 from sevyharris/require_recent_mkl
JacksonBurns
authored

Commits on Mar 6, 2025

Commits on Mar 9, 2025

Merge pull request #2771 from ReactionMechanismGenerator/molpro_F12a
JacksonBurns
authored

Commits on Mar 28, 2025

change default electrons from None to 0 for depository
jonwzheng
committed

Commits on Mar 29, 2025

Merge pull request #2775 from ReactionMechanismGenerator/fix_electrochem
JacksonBurns
authored

Commits on Apr 27, 2025

Commits on Apr 28, 2025

Merge pull request #2788 to add detailed comments to thermo estimates
rwest
authored

Commits on May 22, 2025

Commits on May 23, 2025

Commits on May 27, 2025

Commits on May 29, 2025

Commits on May 30, 2025

Fix anacondaDeveloper.rst documentation
rwest
authored

Commits on Jun 2, 2025

Fix the CI summary logging of regression tests.
rwest
committed

Commits on Jun 3, 2025

Commits on Jun 11, 2025

Commits on Jun 29, 2025

Fix AFM fragment crash in LiquidReactor

山口康誠
authored and
山口康誠
committed

Commits on Jun 30, 2025

Merge pull request #2813 from Kyamaguchi16/fix-liquid-afm
JacksonBurns
authored

Commits on Jul 1, 2025

Commits on Jul 2, 2025

Commits on Jul 7, 2025

Ignore more example output files in git.
rwest
committed

Commits on Jul 8, 2025

Commits on Jul 9, 2025

Commits on Jul 11, 2025

Merge pull request #2826 from JacksonBurns/release/rmg_33
JacksonBurns
authored