Code

Lithium rebase#667

Code

Merged

rwest merged 81 commits intomainReactionMechanismGenerator/RMG-database:mainfrom lithium_rebaseReactionMechanismGenerator/RMG-database:lithium_rebaseCopy head branch name to clipboardNov 27, 2024

+73,622-14,449

Commits

Commits on Nov 24, 2024

• added Li to metal database

  

  davidfarinajr

  authored and

  ssun30

  committed
  20f659b

• added electrocatThermo thermo library

  

  davidfarinajr

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  33a61dc

• added electrochem kinetics families

  

  davidfarinajr

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  598b238

• modified O2 ads in Deutschmann lib

  

  davidfarinajr

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  12b8743

• add adsorptionLi thermo groups

  

  davidfarinajr

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  e0cee2c

• add surfaceThermoLi thermo library

  

  davidfarinajr

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  ebd1505

• add 50:50 EC:DMC solvent parameters

  Show description for fc0cf53
  

  mjohnson541

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  fc0cf53

• add Surface Carbonate 2F Decomposition family

  

  mjohnson541

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  f4eb440

• add Surface Carbonate CO 2F Decomposition family

  

  mjohnson541

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  d520461

• add Surface Carbonate CO Decomposition family

  

  mjohnson541

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  176beff

• add Surface Carbonate Deposition family

  

  mjohnson541

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  bdeeac9

• add Surface Carbonate F CO Decomposition family

  

  mjohnson541

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  43699a7

• add new families to recommended

  Show description for 7cb19a6
  

  mjohnson541

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  7cb19a6

• *commented out carbonate families from recommended

  Show description for 898a1c0
  

  mjohnson541

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  898a1c0

• add Li thermo groups

  

  mjohnson541

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  8c0f055

• add LithiumPrimaryThermo Library

  

  mjohnson541

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  2406251

• add computationalLithiumElectrode library

  

  davidfarinajr

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  58b69f0

• add LithiumAdditionThermo library

  

  mjohnson541

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  5971e00

• add LithiumPrimaryKinetics library

  Show description for ade01d4
  

  mjohnson541

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  ade01d4

• add LithiumPrimaryChargedKinetics library

  

  mjohnson541

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  713b31a

• add Li groups for solute parameter predictions

  

  mjohnson541

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  7430c6f

• add LithiumPrimaryThermo library solute parameters

  Show description for 07ad8c8
  

  mjohnson541

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  07ad8c8

• 1,2_Elimination_LiR family

  

  mjohnson541

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  d1e3059

• 1,2_Intra_Elimination_LiR family

  

  mjohnson541

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  6330468

• Cation_Addition_MultipleBond family

  

  mjohnson541

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  1c363bd

• Cation_Addition_MultipleBond_Disprop family

  

  mjohnson541

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  3d0af74

• Cation_Li_Abstraction family

  

  mjohnson541

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  7e6d49f

• Cation_NO_Ring_Opening family

  

  mjohnson541

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  9091ac0

• Cation_NO_Substitution family

  

  mjohnson541

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  ca329be

• Cation_R_Recombination initial family

  

  mjohnson541

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  dd4852f

• Li_Abstraction family

  

  mjohnson541

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  dda70d2

• R_Addition_MultipleBond_Disprop family

  

  mjohnson541

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  2c74248

• allow retroene for Li

  

  mjohnson541

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  371b9ec

• allow Lirad for Substitution_O

  

  mjohnson541

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  765b70b

• add Li training reaction to H_Abstraction

  

  mjohnson541

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  38050fb

• add training reaction to Intra_R_Add_Endocyclic

  

  mjohnson541

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  1e8dbaa

• add R_Addition_MultipleBond training reactions

  

  mjohnson541

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  d8f1062

• add Retroene training reaction

  

  mjohnson541

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  a7e8fd2

• add Substitution_O training reactions

  

  mjohnson541

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  33eb8ae

• allow Lirad in R_Addition_MultipleBond

  

  mjohnson541

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  cac0ab7

• Cation_Addition_MultipleBond reverse direction to improve estimation

  

  mjohnson541

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  acba8d0

• Cation_Addition_MultipleBond_Disprop reverse direction to improve estimation

  

  mjohnson541

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  7358ffa

• Li_Abstraction reverse direction to improve estimation

  

  mjohnson541

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  506437f

• Cation_NO_Ring_Opening reverse direction to improve estimation

  

  mjohnson541

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  906feba

• Cation_NO_Substitution reverse direction to improve estimation

  

  mjohnson541

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  82f65af

• don't allow Li to plate

  

  mjohnson541

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  0f53141

• globally forbid LiC[ONSFCl]

  

  mjohnson541

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  a1b1c86

• forbid carbonate radical reactions

  Show description for 5f3c854
  

  mjohnson541

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  5f3c854

• Added Li families to recommended

  

  mjohnson541

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  fb7e3b4

• bulk tree generation

  

  mjohnson541

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  863c05a

• add solvent parameters for ethylene carbonate

  

  mjohnson541

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  525a46a

• add LithiumPrimaryThermo2 library

  

  mjohnson541

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  8e40c5f

• add LithiumPrimaryKinetics2 library

  

  mjohnson541

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  ffbd565

• add indices of refraction and dielectric constants

  Show description for 5323bcd
  

  mjohnson541

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  5323bcd

• add Lithium families

  

  mjohnson541

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  a1b172b

• add Yunsie's reaction solvation data

  

  mjohnson541

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  92ddb03

• add LithiumAnalogKinetics library

  

  mjohnson541

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  3994f11

• add electrocatLithermo library

  

  mjohnson541

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  7c4acc7

• remove redundant development families

  

  mjohnson541

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  daa05c1

• fix Surface Proton Electron Reduction families

  

  mjohnson541

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  7d7a614

• fix LithiumPrimaryKinetics

  

  mjohnson541

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  aee96c0

• fix LithiumPrimaryChargedKinetics

  

  mjohnson541

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  bce2c51

• fix LithiumPrimaryKinetics2

  

  mjohnson541

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  6750114

• fix O2d-S6dd group

  

  mjohnson541

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  5abda20

• fix CsOOOring group

  

  mjohnson541

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  0bc65db

• add training reactions for Cation_R_Recombination

  

  mjohnson541

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  4c3faff

• train Cation_R_Recombination

  

  mjohnson541

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  b23abeb

• train R_Addition_MultipleBond_Disprop

  

  mjohnson541

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  4f09b7a

• forbid carbon toss in 1,2_Elimination_LiR

  

  mjohnson541

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  b28113f

• forbid carbonatebreak in R_Addition_MultipleBond

  

  mjohnson541

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  1379ec6

• amend R_Addition_MultipleBond_Disprop training set

  Show description for 8e77e10
  

  mjohnson541

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  8e77e10

• amend LithiumPrimaryKinetics library based on new results

  

  mjohnson541

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  09b38f3

• add new Lithium analogy reactions

  Show description for 3dc253e
  

  mjohnson541

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  3dc253e

• integrate adsorption data from Pynta calculations

  

  mjohnson541

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  9148f3b

• add LithiumSurface thermo library

  Show description for 7fd67a5
  

  mjohnson541

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  7fd67a5

• add lithium surface kinetics libraries

  Show description for 33f2211
  

  mjohnson541

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  33f2211

• Uncommented some PCET family rules

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  ce20ae3

• Changed the sign of electrons in PCET families

  Show description for b0c576b
  ssun30

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  b0c576b

• Removed Electrons from PCET_Beta_vdW Groups

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  1c25ad1

• Allow cat of regression diff to fail

  Show description for 2c02748
  ssun30

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  2c02748

• Tell CI to use for_rmg branch of RMS

  Show description for 41080ee
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  41080ee