Lithium rebase#667

Merged

rwest merged 81 commits into

mainfrom

Nov 27, 2024

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