Copy tests over

test/dofmgr.jl

@@ -0,0 +1,96 @@
+@testitem "DofManager" begin
+
+
+
+
+#=
+
+using AtomsBase, DecoratedParticles, AtomsBuilder,
+      GeomOpt, Test, StaticArrays, Unitful, LinearAlgebra
+
+using AtomsCalculators: virial, forces, potential_energy
+
+GO = GeomOpt
+DP = DecoratedParticles
+
+##
+
+sys = AosSystem( rattle!(bulk(:Si, cubic=true) * 2, 0.1) )
+dofmgr = GO.DofManager(sys)
+x = GO.get_dofs(sys, dofmgr)
+@test length(x) == 3 * length(sys)
+@test typeof(x) == Vector{Float64}
+@test all(iszero, x)
+u = 0.01 * randn(length(x))
+X = dofmgr.X0 + reinterpret(SVector{3, Float64}, u) * dofmgr.r0
+GO.set_dofs!(sys, dofmgr, u)
+@test position(sys, :) == X
+
+##
+
+sys = AosSystem( rattle!(bulk(:Si, cubic=true) * 2, 0.1) )
+dofmgr = GO.DofManager(sys; variablecell = true)
+x = GO.get_dofs(sys, dofmgr)
+@test length(x) == 3 * length(sys) + 9
+@test typeof(x) == Vector{Float64}
+@test all(iszero, x[1:end-9])
+@test x[end-8:end] == [1, 0, 0, 0, 1, 0, 0, 0, 1]
+u = 0.01 * randn(length(x)-9)
+F = SMatrix{3, 3}([1 0 0; 0 1 0; 0 0 1] + 0.01 * randn(3, 3))
+x = [u; F[:]]
+X = Ref(F) .* ( dofmgr.X0 + reinterpret(SVector{3, Float64}, u) * dofmgr.r0 )
+bb_new = tuple([F * b for b in bounding_box(sys)]...)
+GO.set_dofs!(sys, dofmgr, x)
+@test position(sys, :) == X
+@test bounding_box(sys) == bb_new
+
+##
+
+using EmpiricalPotentials, AtomsCalculators
+using AtomsCalculators: potential_energy
+using ACEbase
+
+sys = AosSystem( rattle!(bulk(:Si, cubic=true) * (2,2,1), 0.1) )
+dofmgr = GO.DofManager(sys; variablecell=false)
+
+sw = StillingerWeber()
+E1 = potential_energy(sys, sw)
+x = GO.get_dofs(sys, dofmgr)
+E2 = GO.energy_dofs(sys, sw, dofmgr, x)
+@test E2 * u"eV" ≈ E1
+
+##
+
+g = GO.gradient_dofs(sys, sw, dofmgr, x)
+@test length(g) == length(x)
+@test length(g) == length(sys) * 3
+@test typeof(g) == Vector{Float64}
+
+_fd = ACEbase.Testing.fdtest( x -> GO.energy_dofs(sys, sw, dofmgr, x),
+                        x -> GO.gradient_dofs(sys, sw, dofmgr, x),
+                        x )
+@test _fd
+
+##
+
+sys = AosSystem( rattle!(bulk(:Si, cubic=true) * (2,2,1), 0.1) )
+dofmgr = GO.DofManager(sys; variablecell=true)
+
+sw = StillingerWeber()
+E1 = potential_energy(sys, sw)
+x = GO.get_dofs(sys, dofmgr)
+E2 = GO.energy_dofs(sys, sw, dofmgr, x)
+@test E2 * u"eV" ≈ E1
+
+g = GO.gradient_dofs(sys, sw, dofmgr, x)
+@test length(g) == length(x)
+@test length(g) == length(sys) * 3 + 9
+@test typeof(g) == Vector{Float64}
+
+_fd = ACEbase.Testing.fdtest( x -> GO.energy_dofs(sys, sw, dofmgr, x),
+                        x -> GO.gradient_dofs(sys, sw, dofmgr, x),
+                        x )
+@test _fd
+
+=#
+end