update support for InteratomicPotentials v0.2 (#654)

JuliaMolSim · Apr 27, 2022 · eeb1a56 · eeb1a56
1 parent e77e6a0
commit eeb1a56
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/Project.toml b/Project.toml
@@ -51,7 +51,7 @@ Brillouin = "0.5"
 Conda = "1"
 FFTW = "1"
 ForwardDiff = "0.10"
-InteratomicPotentials = "0.1"
+InteratomicPotentials = "0.2"
 Interpolations = "0.12, 0.13"
 IterTools = "1"
 IterativeSolvers = "0.8, 0.9"

diff --git a/src/external/interatomicpotentials.jl b/src/external/interatomicpotentials.jl
@@ -1,9 +1,9 @@
-import InteratomicPotentials: ArbitraryPotential, energy_and_force
+import InteratomicPotentials: NonTrainablePotential, energy_and_force
 
 # Integration to use DFTK as an interatomic potential
 # This is useful for AIMD simulations
 
-Base.@kwdef struct DFTKPotential <: ArbitraryPotential
+Base.@kwdef struct DFTKPotential <: NonTrainablePotential
     functionals::Vector{Symbol}    = [:gga_x_pbe, :gga_c_pbe]  # default to model_PBE
     model_kwargs::Dict{Symbol,Any} = Dict{Symbol,Any}()
     basis_kwargs::Dict{Symbol,Any} = Dict{Symbol,Any}()
@@ -25,5 +25,5 @@ function energy_and_force(system::AbstractSystem, potential::DFTKPotential)
     potential.scf_kwargs[:ψ] = scfres.ψ
     potential.scf_kwargs[:ρ] = scfres.ρ
 
-    (; e=scfres.energies.total, f=compute_forces_cart(scfres))
+    (; e=scfres.energies.total * u"hartree", f=compute_forces_cart(scfres) * u"hartree/bohr")
 end
diff --git a/test/external/interatomicpotentials.jl b/test/external/interatomicpotentials.jl
@@ -25,8 +25,8 @@ using UnitfulAtomic
     system = attach_psp(periodic_system(particles, box); functional="lda")
 
     eandf = energy_and_force(system, potential)
-    @test eandf.e isa Float64
-    @test eandf.f isa AbstractVector{<:SVector{3,<:Float64}}
+    @test eandf.e isa Unitful.Energy
+    @test eandf.f isa AbstractVector{<:SVector{3,<:Unitful.Force}}
 
     @test haskey(potential.scf_kwargs, :ψ)
     @test haskey(potential.scf_kwargs, :ρ)