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Thermo refactor#11

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nury12n wants to merge 41 commits intomaterialsgenomefoundation:mainmaterialsgenomefoundation/kawin:mainfrom nury12n:thermo_refactornury12n/kawin:thermo_refactorCopy head branch name to clipboard

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Commits

Commits on Jul 30, 2024

• removed some redundant code between functions

  

  Nicholas Ury

  committed
  83fec95

• remove returnComp from driving force functions

  

  Nicholas Ury

  committed
  a496b80

• list comprehension when iterating over x,T for driving force and diffusivity

  

  Nicholas Ury

  committed
  890e15b

• simplify driving force return values

  

  Nicholas Ury

  committed
  6d2dbcd

Commits on Jul 31, 2024

• separate diffusivity and driving force cache

  

  Nicholas Ury

  committed
  5a04a71

• clean up driving force caching

  

  Nicholas Ury

  committed
  2498b1e

• minor optimizations

  

  Nicholas Ury

  committed
  e75df5a

• initial cleanup of MultiTherm.py

  

  Nicholas Ury

  committed
  c80fe3a

Commits on Aug 1, 2024

• simplify MultiTherm.py

  

  Nicholas Ury

  committed
  f4d792c

• fix caching of composition sets when finding growth rate in MultiTherm.py

  

  Nicholas Ury

  committed
  f35705e

• compatible surrogate and multi therm outputs

  

  Nicholas Ury

  committed
  9119da6

Commits on Aug 12, 2024

• search direction for impingement factor

  

  Nicholas Ury

  committed
  48738b1

• merge changes from main

  

  Nicholas Ury

  committed
  44482bf

Commits on Aug 13, 2024

• testing thermodynamic outputs for both shape and value

  

  Nicholas Ury

  committed
  3c99ba2

Commits on Aug 22, 2024

• expose homogenization functions and some minor fixes in the homogenization model

  

  Nicholas Ury

  committed
  b5e8e26

Commits on Aug 30, 2024

• trying a parameter class for diffusion

  

  Nicholas Ury

  committed
  3a0e14e

Commits on Sep 5, 2024

• making api of diffusion parameters more consistent with rest of api

  

  Nicholas Ury

  committed
  42e105a

Commits on Sep 6, 2024

• set homogenization functions by int ID

  

  Nicholas Ury

  committed
  043af52

• back compatibility with old way of setting diffusion parameters

  

  Nicholas Ury

  committed
  808c92c

Commits on Sep 17, 2024

• merge upstream

  

  Nicholas Ury

  committed
  a468333

• option to override vacancy rich interstitial sublattice assumption for compounds like carbides, nitrides, etc

  

  Nicholas Ury

  committed
  0d04f18

Commits on Oct 8, 2024

• precipitate parameters and exposing nucleation rate calculations

  

  Nicholas Ury

  committed
  4dc4fc7

Commits on Oct 21, 2024

• moved precipitate time constraints to separate class

  

  Nicholas Ury

  committed
  4a2fe50

• moved precipitation data to separate class

  

  Nicholas Ury

  committed
  d917612

Commits on Oct 30, 2024

• minor changes to precipitation data class

  

  Nicholas Ury

  committed
  038e2eb

• move precipitate model parameters into MatrixParameters, PrecipitateParameters and TemperatureParameters

  

  Nicholas Ury

  committed
  440954f

• make coupled models compatible with KWN model changes

  

  Nicholas Ury

  committed
  5ba38ef

Commits on Nov 4, 2024

• clean up KWNBase and KWNEuler

  

  Nicholas Ury

  committed
  7b1cd81

Commits on Nov 12, 2024

• replace internal nucleation functions in PrecipitateBase with external functions defined in Nucleation module

  

  Nicholas Ury

  committed
  f56bcbf

• make examples compatible to API changes

  

  Nicholas Ury

  committed
  edb29c1

Commits on Nov 28, 2024

• allow for initializing models with parameters

  

  Nicholas Ury

  committed
  8d5a4b7

• update all examples to new API and add helper functions in thermo to get default matrix and precipitate phases

  

  Nicholas Ury

  committed
  62be85e

Commits on Dec 3, 2024

• start refactoring surrogate model

  

  Nicholas Ury

  committed
  900981b

• refactored surrogate models

  

  Nicholas Ury

  committed
  8aa1aa1

Commits on Dec 11, 2024

• refactor of ShapeFactors, ElasticFactors and Nucleation Barrier parameters along with auto-updating of PrecipitateParameters

  

  Nicholas Ury

  committed
  dd63032

Commits on Dec 12, 2024

• fix packages names

  

  Nicholas Ury

  committed
  6393949

• add json saving/loading to surrogate models, remove old surrogate models

  

  Nicholas Ury

  committed
  a1c185d

Commits on Dec 13, 2024

• added tests for shape factor and strain energy

  

  Nicholas Ury

  committed
  8600954

• back compatiblity tests for diffusion and precipitation modules

  

  Nicholas Ury

  committed
  a6698c8

Commits on Dec 23, 2024

• basic saving/loading of model data

  

  Nicholas Ury

  committed
  e121edf

Commits on Dec 26, 2024

• nucleation rate example and dynamic updating of nucleation site parameters

  

  Nicholas Ury

  committed
  dc7977a