set only the linear parameters

Author: Christoph Ortner

src/fit_model.jl

@@ -14,8 +14,6 @@ export acefit!, assemble, compute_errors
 
 _get_Vref(model::ACEPotential) = model.model.Vref 
 
-__set_params!(model::ACEPotential, coeffs) = ACEpotentials.Models.set_parameters!(model, coeffs)
-
 default_weights() = Dict("default"=>Dict("E"=>30.0, "F"=>1.0, "V"=>1.0))
 
 function _make_prior(model::ACEpotentials.Models.ACEPotential, smoothness, P)
@@ -163,7 +161,7 @@ function acefit!(raw_data::AbstractArray{<: AbstractSystem}, model;
    coeffs = P \ result["C"]   
 
    # dispatch setting of parameters 
-   __set_params!(model, coeffs)
+   ACEpotentials.Models.set_linear_parameters!(model, coeffs)
 
    if haskey(result, "committee")
       co_coeffs = result["committee"]

src/models/calculators.jl

@@ -54,6 +54,17 @@ function set_parameters!(V::ACEPotential, θ::AbstractVector)
    return set_parameters!(V, ps)
 end
 
+function set_linear_parameters!(V::ACEPotential{<: ACEModel}, θ::AbstractVector)
+   ps = V.ps
+   ps1 = (WB = ps.WB, Wpair = ps.Wpair,) 
+   ps1_vec, _restruct = destructure(ps1)
+   ps2 = _restruct(θ)
+   ps3 = deepcopy(ps) 
+   ps3.WB[:] = ps2.WB
+   ps3.Wpair[:] = ps2.Wpair
+   return set_parameters!(V, ps3)
+end
+
 # --------------------------------------------------------------- 
 #   AtomsCalculatorsUtilities / SitePotential based implementation 
 #