Lithium rebase#667

Merged

rwest merged 81 commits intomainfrom

lithium_rebase

Nov 27, 2024

Commits on Nov 24, 2024

added Li to metal database

davidfarinajr
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added electrocatThermo thermo library

davidfarinajr
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added electrochem kinetics families

davidfarinajr
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modified O2 ads in Deutschmann lib

davidfarinajr
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add adsorptionLi thermo groups

davidfarinajr
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add surfaceThermoLi thermo library

davidfarinajr
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add 50:50 EC:DMC solvent parameters

mjohnson541
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add Surface Carbonate 2F Decomposition family

mjohnson541
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add Surface Carbonate CO 2F Decomposition family

mjohnson541
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add Surface Carbonate CO Decomposition family

mjohnson541
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add Surface Carbonate Deposition family

mjohnson541
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add Surface Carbonate F CO Decomposition family

mjohnson541
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add new families to recommended

mjohnson541
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*commented out carbonate families from recommended

mjohnson541
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add Li thermo groups

mjohnson541
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add LithiumPrimaryThermo Library

mjohnson541
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add computationalLithiumElectrode library

davidfarinajr
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add LithiumAdditionThermo library

mjohnson541
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add LithiumPrimaryKinetics library

mjohnson541
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add LithiumPrimaryChargedKinetics library

mjohnson541
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add Li groups for solute parameter predictions

mjohnson541
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add LithiumPrimaryThermo library solute parameters

mjohnson541
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1,2_Elimination_LiR family

mjohnson541
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1,2_Intra_Elimination_LiR family

mjohnson541
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Cation_Addition_MultipleBond family

mjohnson541
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Cation_Addition_MultipleBond_Disprop family

mjohnson541
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Cation_Li_Abstraction family

mjohnson541
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Cation_NO_Ring_Opening family

mjohnson541
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Cation_NO_Substitution family

mjohnson541
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Cation_R_Recombination initial family

mjohnson541
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Li_Abstraction family

mjohnson541
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R_Addition_MultipleBond_Disprop family

mjohnson541
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allow retroene for Li

mjohnson541
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allow Lirad for Substitution_O

mjohnson541
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add Li training reaction to H_Abstraction

mjohnson541
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add training reaction to Intra_R_Add_Endocyclic

mjohnson541
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add R_Addition_MultipleBond training reactions

mjohnson541
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add Retroene training reaction

mjohnson541
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add Substitution_O training reactions

mjohnson541
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allow Lirad in R_Addition_MultipleBond

mjohnson541
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Cation_Addition_MultipleBond reverse direction to improve estimation

mjohnson541
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Cation_Addition_MultipleBond_Disprop reverse direction to improve estimation

mjohnson541
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Li_Abstraction reverse direction to improve estimation

mjohnson541
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Cation_NO_Ring_Opening reverse direction to improve estimation

mjohnson541
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Cation_NO_Substitution reverse direction to improve estimation

mjohnson541
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don't allow Li to plate

mjohnson541
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globally forbid LiC[ONSFCl]

mjohnson541
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forbid carbonate radical reactions

mjohnson541
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Added Li families to recommended

mjohnson541
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bulk tree generation

mjohnson541
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add solvent parameters for ethylene carbonate

mjohnson541
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add LithiumPrimaryThermo2 library

mjohnson541
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add LithiumPrimaryKinetics2 library

mjohnson541
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add indices of refraction and dielectric constants

mjohnson541
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add Lithium families

mjohnson541
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add Yunsie's reaction solvation data

mjohnson541
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add LithiumAnalogKinetics library

mjohnson541
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add electrocatLithermo library

mjohnson541
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remove redundant development families

mjohnson541
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fix Surface Proton Electron Reduction families

mjohnson541
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fix LithiumPrimaryKinetics

mjohnson541
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fix LithiumPrimaryChargedKinetics

mjohnson541
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fix LithiumPrimaryKinetics2

mjohnson541
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fix O2d-S6dd group

mjohnson541
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fix CsOOOring group

mjohnson541
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add training reactions for Cation_R_Recombination

mjohnson541
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train Cation_R_Recombination

mjohnson541
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train R_Addition_MultipleBond_Disprop

mjohnson541
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forbid carbon toss in 1,2_Elimination_LiR

mjohnson541
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forbid carbonatebreak in R_Addition_MultipleBond

mjohnson541
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amend R_Addition_MultipleBond_Disprop training set

mjohnson541
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amend LithiumPrimaryKinetics library based on new results

mjohnson541
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add new Lithium analogy reactions

mjohnson541
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integrate adsorption data from Pynta calculations

mjohnson541
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add LithiumSurface thermo library

mjohnson541
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add lithium surface kinetics libraries

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