fix test module (#38)

Author: tjjarvinen

src/testing/fdtests.jl

@@ -99,7 +99,7 @@ end
 
 
 function _fdtest_forces(sys::AbstractSystem, calc, verbose, rattle, h0; kwargs...) 
-   X0, bb0 = _rattle(position(sys, :), bounding_box(sys), rattle)
+   X0, bb0 = _rattle(position(sys, :), cell_vectors(sys), rattle)
 
    uE = energy_unit(calc)
    uL = length_unit(calc)
@@ -131,7 +131,7 @@ end
 
 
 function _fdtest_virial(sys::AbstractSystem, calc, verbose, rattle, h0; kwargs...)
-   X0, C0 = _rattle(position(sys, :), bounding_box(sys), rattle)
+   X0, C0 = _rattle(position(sys, :), cell_vectors(sys), rattle)
 
    # reference deformation is just the identity. Note, this is NOT a 
    # matrix of cell vectors, but a deformation of cell vectors, i.e. unitless!

test/runtests.jl

@@ -10,5 +10,5 @@ using Unitful
     @testset "Calculators" begin include("test_calculators.jl") end
     @testset "PairPotentials" begin include("test_pairpotential.jl") end
     @testset "i-PI driver and server" begin include("test_ipi.jl")  end
-    # @testset "FD Tests" begin include("test_fdtests.jl") end
+    @testset "FD Tests" begin include("test_fdtests.jl") end
 end

test/test_fdtests.jl

@@ -62,19 +62,19 @@ module DemoPairCalc
    end
 
    potential_energy(sys, calc::AbstractPot; kwargs...) = 
-        _energy(_ustripvecvec(position(sys))) * uE 
+        _energy(_ustripvecvec(position(sys, :))) * uE 
 
    forces(sys, calc::AbstractPot; kwargs...) = 
-         _forces(_ustripvecvec(position(sys))) * uE / uL
+         _forces(_ustripvecvec(position(sys, :))) * uE / uL
 
    virial(sys, calc::AbstractPot; kwargs...) = 
-         _virial(_ustripvecvec(position(sys))) * uE
+         _virial(_ustripvecvec(position(sys, :))) * uE
 
    forces(sys, calc::PotFerr; kwargs...) = 
-         0.9 * _forces(_ustripvecvec(position(sys))) * uE / uL
+         0.9 * _forces(_ustripvecvec(position(sys, :))) * uE / uL
 
    virial(sys, calc::PotVerr; kwargs...) = 
-         0.9 * _virial(_ustripvecvec(position(sys))) * uE
+         0.9 * _virial(_ustripvecvec(position(sys, :))) * uE
 
 
    function random_system(Nat, pbc=:periodic)