`RMG-database` version 3.3.0#697

Merged

JacksonBurns merged 241 commits intostablefrom

Jul 9, 2025

Commits on Dec 12, 2023

Merge pull request #635 from ReactionMechanismGenerator/ci-update
hwpang
authored

Commits on Mar 7, 2024

Commits on Mar 8, 2024

Update and add BEP rules for surface families

bjkreitz
authored and
rwest
committed
changing C group to match parent in surf_abstraction_beta

ChrisBNEU
authored and
rwest
committed
added multiplicity for surf_adsorption_dissoc children

ChrisBNEU
authored and
rwest
committed
surf_dissoc_vdw parents/children changed to match

ChrisBNEU
authored and
rwest
committed
fixing indent on l5's for family tree

ChrisBNEU
authored and
rwest
committed
make Abs_Beta_double_vdW more permissive

bjkreitz
authored and
rwest
committed
remove Dual_Adsorption_vdW

bjkreitz
authored and
rwest
committed
updating reaction families pdf

ChrisBNEU
authored and
rwest
committed
update rxn families pdf

ChrisBNEU
authored and
rwest
committed
fix BetaDoublevDW description

bjkreitz
authored and
rwest
committed
Merge pull request #596 to update BEP relations for catalytic kinetics
rwest
authored
Fix training reactions format for Surface_Abstraction.

bjkreitz
authored and
rwest
committed
Merge pull request #633 to fix Surface_Abstraction training reactions format
rwest
authored
Adding new surface families

bjkreitz
authored and
rwest
committed
made child as strict as parent surf_dissoc_double

ChrisBNEU
authored and
rwest
committed
fixed parent/child relationships in surf_abs_beta_vdw

ChrisBNEU
authored and
rwest
committed
Remove Surface_Adsorption_Abstraction_vdW because it's redundant

bjkreitz
authored and
rwest
committed
Remove Surface_Adsorption_Abstraction_vdW image.
rwest
committed
Update the PDF of reaction families.
rwest
committed

Commits on Mar 19, 2024

Commits on Mar 21, 2024

Commits on Mar 25, 2024

Commits on Mar 26, 2024

Commits on Mar 28, 2024

Update surface reaction families (Merge PR #628)
rwest
authored

Commits on Apr 4, 2024

Merge PR #644 to rename and improve Surface_Monodentate_to_Bidentate family
rwest
authored

Commits on Apr 8, 2024

Commits on Apr 11, 2024

dissociation to bidentate units
bjkreitz
committed

Commits on Apr 12, 2024

Merge PR #646 to update bidentate surface reaction families.
rwest
authored

Commits on Apr 18, 2024

Commits on Apr 19, 2024

Commits on Apr 22, 2024

quote the conda token environment variable to avoid special chars
JacksonBurns
authored

Commits on May 16, 2024

Merge PR #640 to update Pt111 surface adsorbate thermo library
rwest
authored

Commits on Jun 7, 2024

Commits on Jun 11, 2024

Merge branch 'main' into aec_bac_part_1
jonwzheng
authored

Commits on Jun 12, 2024

Commits on Jun 13, 2024

Merge pull request #636 from ReactionMechanismGenerator/joback_sign_fix
jonwzheng
authored

Commits on Jul 9, 2024

Commits on Jul 15, 2024

Added MRCI-F12+Q/cc-pVTZ-F12 AECs to Arkane
alongd
committed

Commits on Jul 27, 2024

Commits on Jul 30, 2024

Merge pull request #620 from ReactionMechanismGenerator/nh3
jonwzheng
authored

Commits on Aug 2, 2024

Commits on Aug 4, 2024

Merge pull request #661 from ReactionMechanismGenerator/n2h3
alongd
authored

Commits on Aug 14, 2024

ran BM fitting notebook

jonwzheng
authored and
JacksonBurns
committed
set autoGenerated=True and added product, reactant numbers

jonwzheng
authored and
JacksonBurns
committed
Merge pull request #494 from ReactionMechanismGenerator/singlet-carbene-intra-d_tree
mjohnson541
authored

Commits on Aug 15, 2024

Commits on Sep 8, 2024

changed input name in aec.excecute
kfir4444
committed

Commits on Sep 9, 2024

Merge pull request #663 from ReactionMechanismGenerator/script_err
mjohnson541
authored

Commits on Sep 18, 2024

Commits on Sep 19, 2024

Remove Surface_Addition_Single_vdW family which is a duplicate (PR #656)
rwest
authored

Commits on Oct 2, 2024

Changes to CI to match RMG-Py
ssun30
committed

Commits on Oct 5, 2024

Updated PNL with N2H3 rates
alongd
committed

Commits on Oct 26, 2024

Merge pull request #669 from ReactionMechanismGenerator/pnl_n2h3
alongd
authored

Commits on Nov 22, 2024

Fixed Conda build by:
ssun30
committed

Commits on Nov 23, 2024

Merge pull request #671 from ReactionMechanismGenerator/fix_conda_build
rwest
authored

Commits on Nov 24, 2024

added Li to metal database

davidfarinajr
authored and
ssun30
committed
added electrocatThermo thermo library

davidfarinajr
authored and
ssun30
committed
added electrochem kinetics families

davidfarinajr
authored and
ssun30
committed
modified O2 ads in Deutschmann lib

davidfarinajr
authored and
ssun30
committed
add adsorptionLi thermo groups

davidfarinajr
authored and
ssun30
committed
add surfaceThermoLi thermo library

davidfarinajr
authored and
ssun30
committed
add 50:50 EC:DMC solvent parameters

mjohnson541
authored and
ssun30
committed
add Surface Carbonate 2F Decomposition family

mjohnson541
authored and
ssun30
committed
add Surface Carbonate CO 2F Decomposition family

mjohnson541
authored and
ssun30
committed
add Surface Carbonate CO Decomposition family

mjohnson541
authored and
ssun30
committed
add Surface Carbonate Deposition family

mjohnson541
authored and
ssun30
committed
add Surface Carbonate F CO Decomposition family

mjohnson541
authored and
ssun30
committed
add new families to recommended

mjohnson541
authored and
ssun30
committed
*commented out carbonate families from recommended

mjohnson541
authored and
ssun30
committed
add Li thermo groups

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryThermo Library

mjohnson541
authored and
ssun30
committed
add computationalLithiumElectrode library

davidfarinajr
authored and
ssun30
committed
add LithiumAdditionThermo library

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryKinetics library

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryChargedKinetics library

mjohnson541
authored and
ssun30
committed
add Li groups for solute parameter predictions

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryThermo library solute parameters

mjohnson541
authored and
ssun30
committed
1,2_Elimination_LiR family

mjohnson541
authored and
ssun30
committed
1,2_Intra_Elimination_LiR family

mjohnson541
authored and
ssun30
committed
Cation_Addition_MultipleBond family

mjohnson541
authored and
ssun30
committed
Cation_Addition_MultipleBond_Disprop family

mjohnson541
authored and
ssun30
committed
Cation_Li_Abstraction family

mjohnson541
authored and
ssun30
committed
Cation_NO_Ring_Opening family

mjohnson541
authored and
ssun30
committed
Cation_NO_Substitution family

mjohnson541
authored and
ssun30
committed
Cation_R_Recombination initial family

mjohnson541
authored and
ssun30
committed
Li_Abstraction family

mjohnson541
authored and
ssun30
committed
R_Addition_MultipleBond_Disprop family

mjohnson541
authored and
ssun30
committed
allow retroene for Li

mjohnson541
authored and
ssun30
committed
allow Lirad for Substitution_O

mjohnson541
authored and
ssun30
committed
add Li training reaction to H_Abstraction

mjohnson541
authored and
ssun30
committed
add training reaction to Intra_R_Add_Endocyclic

mjohnson541
authored and
ssun30
committed
add R_Addition_MultipleBond training reactions

mjohnson541
authored and
ssun30
committed
add Retroene training reaction

mjohnson541
authored and
ssun30
committed
add Substitution_O training reactions

mjohnson541
authored and
ssun30
committed
allow Lirad in R_Addition_MultipleBond

mjohnson541
authored and
ssun30
committed
Cation_Addition_MultipleBond reverse direction to improve estimation

mjohnson541
authored and
ssun30
committed
Cation_Addition_MultipleBond_Disprop reverse direction to improve estimation

mjohnson541
authored and
ssun30
committed
Li_Abstraction reverse direction to improve estimation

mjohnson541
authored and
ssun30
committed
Cation_NO_Ring_Opening reverse direction to improve estimation

mjohnson541
authored and
ssun30
committed
Cation_NO_Substitution reverse direction to improve estimation

mjohnson541
authored and
ssun30
committed
don't allow Li to plate

mjohnson541
authored and
ssun30
committed
globally forbid LiC[ONSFCl]

mjohnson541
authored and
ssun30
committed
forbid carbonate radical reactions

mjohnson541
authored and
ssun30
committed
Added Li families to recommended

mjohnson541
authored and
ssun30
committed
bulk tree generation

mjohnson541
authored and
ssun30
committed
add solvent parameters for ethylene carbonate

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryThermo2 library

mjohnson541
authored and
ssun30
committed
add LithiumPrimaryKinetics2 library

mjohnson541
authored and
ssun30
committed
add indices of refraction and dielectric constants

mjohnson541
authored and
ssun30
committed
add Lithium families

mjohnson541
authored and
ssun30
committed
add Yunsie's reaction solvation data

mjohnson541
authored and
ssun30
committed
add LithiumAnalogKinetics library

mjohnson541
authored and
ssun30
committed
add electrocatLithermo library

mjohnson541
authored and
ssun30
committed
remove redundant development families

mjohnson541
authored and
ssun30
committed
fix Surface Proton Electron Reduction families

mjohnson541
authored and
ssun30
committed
fix LithiumPrimaryKinetics

mjohnson541
authored and
ssun30
committed
fix LithiumPrimaryChargedKinetics

mjohnson541
authored and
ssun30
committed
fix LithiumPrimaryKinetics2

mjohnson541
authored and
ssun30
committed
fix O2d-S6dd group

mjohnson541
authored and
ssun30
committed
fix CsOOOring group

mjohnson541
authored and
ssun30
committed
add training reactions for Cation_R_Recombination

mjohnson541
authored and
ssun30
committed
train Cation_R_Recombination

mjohnson541
authored and
ssun30
committed
train R_Addition_MultipleBond_Disprop

mjohnson541
authored and
ssun30
committed
forbid carbon toss in 1,2_Elimination_LiR

mjohnson541
authored and
ssun30
committed
forbid carbonatebreak in R_Addition_MultipleBond

mjohnson541
authored and
ssun30
committed
amend R_Addition_MultipleBond_Disprop training set

mjohnson541
authored and
ssun30
committed
amend LithiumPrimaryKinetics library based on new results

mjohnson541
authored and
ssun30
committed
add new Lithium analogy reactions

mjohnson541
authored and
ssun30
committed
integrate adsorption data from Pynta calculations

mjohnson541
authored and
ssun30
committed
add LithiumSurface thermo library

mjohnson541
authored and
ssun30
committed
add lithium surface kinetics libraries

mjohnson541
authored and
ssun30
committed
Uncommented some PCET family rules
ssun30
committed
Changed the sign of electrons in PCET families
ssun30
committed
Removed Electrons from PCET_Beta_vdW Groups
ssun30
committed
Allow `cat` of regression diff to fail
ssun30
committed
Tell CI to use for_rmg branch of RMS
ssun30
committed

Commits on Nov 27, 2024

Merge pull request #667 for Electrochemistry!
rwest
authored

Commits on Dec 4, 2024

make adsorptionPt111 more flexible with lone pairs px
bjkreitz
committed
add px to (CR3OR)*
bjkreitz
committed
add px to C#*-R-C=*R
bjkreitz
committed
add px to O-*OR
bjkreitz
committed
add px to (OROR)*
bjkreitz
committed
add px to (OR2)*
bjkreitz
committed
Merge pull request #665 to make adsorptionPt111 more flexible with lone pairs px.
rwest
authored
Abstraction and Beta Abs

ChrisBNEU
authored and
bjkreitz
committed
Abstraction Beta vdW

ChrisBNEU
authored and
bjkreitz
committed
Dissociation

ChrisBNEU
authored and
bjkreitz
committed
Dissociation Beta

ChrisBNEU
authored and
bjkreitz
committed
Dissociation Beta vdW

ChrisBNEU
authored and
bjkreitz
committed
Dissociation vdW

ChrisBNEU
authored and
bjkreitz
committed
Dissociation vdW C-C degeneracy
bjkreitz
committed

Commits on Dec 5, 2024

Merge pull request #655 from to correct surface reaction family trees.
rwest
authored

Commits on Jan 16, 2025

Commits on Jan 18, 2025

Merge pull request #676 from ReactionMechanismGenerator/fix_primary_H2O2_fix
alongd
authored

Commits on Jan 24, 2025

update CI to use upload artifacts v4

jonwzheng
authored and
ssun30
committed
fix runner bug by symlinking libtiff.so.6 to libtiff.so.5

jonwzheng
authored and
ssun30
committed

Commits on Jan 25, 2025

Merge pull request #674 from ReactionMechanismGenerator/update_artifacts_to_v4
JacksonBurns
authored

Commits on Feb 24, 2025

require bond-breaking atoms to be charge neutral
sevyharris
committed

Commits on Feb 28, 2025

Commits on Apr 2, 2025

Add thermo entries from Elliott OOQOOH paper
sevyharris
committed

Commits on Apr 9, 2025

Merge pull request #688 from sevyharris/elliott_OOQOOH
sevyharris
authored

Commits on Jun 23, 2025

Merge pull request #693 from ReactionMechanismGenerator/fix/failing_ci
JacksonBurns
authored

Commits on Jul 3, 2025

Add Fe110 to metals
sevyharris
committed

Commits on Jul 4, 2025

Merge pull request #682 from sevyharris/Fe110_binding_energies
rwest
authored

Commits on Jul 8, 2025