Merge pull request #8 from CompatHelper

CompatHelper: bump compat for Optim to 2, (keep existing compat)

Author: Cavenfish

Project.toml

@@ -14,6 +14,7 @@ JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
 KernelDensity = "5ab0869b-81aa-558d-bb23-cbf5423bbe9b"
 Libdl = "8f399da3-3557-5675-b5ff-fb832c97cbdb"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+NLSolversBase = "d41bc354-129a-5804-8e4c-c37616107c6c"
 Optim = "429524aa-4258-5aef-a3af-852621145aeb"
 OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed"
 PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
@@ -26,27 +27,28 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 
 [compat]
 Aqua = "^0.8.0"
-Chemfiles = "0.10.42"
+Chemfiles = "~0.10.42"
 Clustering = "0.15.8"
 DataFrames = "^1.7.0"
 Distances = "0.10.12"
-Distributions = "0.25.119"
+Distributions = "~0.25.119"
 FFTW = "^1.9.0"
-FiniteDiff = "2.27.0"
+FiniteDiff = "^2.27.0"
 JLD2 = "0.5.12, 0.6"
-KernelDensity = "0.6.9"
+KernelDensity = "~0.6.9"
 Libdl = "^1.11.0"
 LinearAlgebra = "^1.11.0"
-Optim = "^1.12.0"
+NLSolversBase = "8"
+Optim = "2.0.0"
 OrdinaryDiffEq = "^6.93.0"
 PyCall = "1.96.4"
 Reexport = "1.2.2"
 Serialization = "1.11.0"
-StaticArrays = "1.9.13"
+StaticArrays = "^1.9.13"
 Statistics = "1.11.1"
 TOML = "1.0.3"
 Test = "^1.11.0"
-Unitful = "1.24.0"
+Unitful = "^1.24.0"
 julia = "^1.9.0"
 
 [extras]

src/YetAnotherSimulationSuite.jl

@@ -25,6 +25,7 @@ module YetAnotherSimulationSuite
   using Distributions
   using KernelDensity
   using OrdinaryDiffEq
+  using NLSolversBase
 
   import FiniteDiff: JacobianCache, finite_difference_jacobian!
 

src/analysis/optimizations.jl

@@ -151,7 +151,7 @@ Optimize the geometry of a set of atoms.
 """
 function opt(calc::MyCalc, algo, bdys::Vector{MyAtoms}; kwargs...)
   x0, vars = prep4pot(calc.b, bdys)
-  optFunc  = Optim.only_fg!((F,G,x) -> fg!(F,G,x, vars, calc))
+  optFunc  = NLSolversBase.only_fg!((F,G,x) -> fg!(F,G,x, vars, calc))
   convCrit = Optim.Options(; kwargs...)
   res      = optimize(optFunc, x0, algo, convCrit)
   optBdys  = getNewBdys(bdys, res)
@@ -175,7 +175,7 @@ Optimize the geometry of a cell.
 """
 function opt(calc::MyCalc, algo, cell::MyCell; kwargs...)
   x0, vars = prep4pot(calc.b, cell)
-  optFunc  = Optim.only_fg!((F,G,x) -> fg!(F,G,x, vars, calc))
+  optFunc  = NLSolversBase.only_fg!((F,G,x) -> fg!(F,G,x, vars, calc))
   convCrit = Optim.Options(; kwargs...)
   res      = optimize(optFunc, x0, algo, convCrit)
   spos     = getScaledPos(res.minimizer, cell.lattice)
@@ -250,7 +250,7 @@ function hiddenOpt(calc::MyCalc, algo, cell, T; kwargs...)
     T
   )
 
-  optFunc  = Optim.only_fg!((F,G,x) -> hiddenEoM(F,G,Γ,calc,hideVars,x))
+  optFunc  = NLSolversBase.only_fg!((F,G,x) -> hiddenEoM(F,G,Γ,calc,hideVars,x))
   convCrit = Optim.Options(; kwargs...)
   res      = optimize(optFunc, x0, algo, convCrit)
   spos     = getScaledPos(res.minimizer, cell.lattice)
@@ -321,7 +321,7 @@ function optCell(calc::MyCalc, algo, cell::MyCell; precon=nothing, kwargs...)
   ret          = deepcopy(cell)
   diag         = isdiag(ret.lattice)
   lat0         = reshape(ret.lattice, 9) |> Vector
-  optFunc      = Optim.only_fg!(
+  optFunc      = NLSolversBase.only_fg!(
     (F,G,x) -> st!(F,G,x, ret, calc; precon=precon, diag=diag)
   )
   convCrit     = Optim.Options(; kwargs...)