Fix GPU tests (JuliaMolSim#867)

Co-authored-by: Michael F. Herbst <[email protected]>

.gitlab-ci.yml

@@ -22,8 +22,8 @@ julia/1.8-n2:
     - module load lang/JuliaHPC/1.9.0-foss-2022a-CUDA-11.7.0
     - julia --project=. -e '
         using Pkg; Pkg.instantiate();
-        using DFTK;
-        DFTK.disable_libxc_cuda!();
+        using CUDA;
+        CUDA.set_runtime_version!(v"11.7")
       '
     - julia --color=yes --project=. -e '
         using Pkg;

Project.toml

@@ -110,4 +110,4 @@ WriteVTK = "64499a7a-5c06-52f2-abe2-ccb03c286192"
 wannier90_jll = "c5400fa0-8d08-52c2-913f-1e3f656c1ce9"
 
 [targets]
-test = ["Test", "ASEconvert", "Aqua", "AtomsIO", "AtomsIOPython", "CUDA", "ComponentArrays", "DoubleFloats", "FiniteDiff", "FiniteDifferences", "GenericLinearAlgebra", "IntervalArithmetic", "JLD2", "Logging", "Plots", "QuadGK", "Random", "KrylovKit", "WriteVTK", "wannier90_jll"]
+test = ["Test", "ASEconvert", "Aqua", "AtomsIO", "AtomsIOPython", "CUDA", "CUDA_Runtime_jll", "ComponentArrays", "DoubleFloats", "FiniteDiff", "FiniteDifferences", "GenericLinearAlgebra", "IntervalArithmetic", "JLD2", "Logging", "Plots", "QuadGK", "Random", "KrylovKit", "WriteVTK", "wannier90_jll"]

src/workarounds/cuda_arrays.jl

@@ -1,11 +1,9 @@
 synchronize_device(::GPU{<:CUDA.CuArray}) = CUDA.synchronize()
 
-@static if @load_preference("use_libxc_cuda", "true") == "true"
-    for fun in (:potential_terms, :kernel_terms)
-        @eval function DftFunctionals.$fun(fun::DispatchFunctional,
-                                           ρ::CUDA.CuMatrix{Float64}, args...)
-            @assert Libxc.has_cuda()
-            $fun(fun.inner, ρ, args...)
-        end
+for fun in (:potential_terms, :kernel_terms)
+    @eval function DftFunctionals.$fun(fun::DispatchFunctional,
+                                       ρ::CUDA.CuMatrix{Float64}, args...)
+        @assert Libxc.has_cuda()
+        $fun(fun.inner, ρ, args...)
     end
 end

src/workarounds/gpu_arrays.jl

@@ -22,10 +22,3 @@ for fun in (:potential_terms, :kernel_terms)
         $fun(fun, Array(ρ), cpuify.(args)...)
     end
 end
-
-# Note: This preference is temporary for now and can disappear at any time.
-#       This is needed because for some reason I cannot arrive at the tests
-#       to use CUDA version 11.8 instead of 12 (where Libxc is not supported)
-function disable_libxc_cuda!()
-    @set_preferences!("use_libxc_cuda" => "false")
-end

test/runtests.jl

@@ -1,3 +1,15 @@
+# Work around JuliaLang/Pkg.jl#2500
+# Must be before loading anything
+if VERSION < v"1.8-"
+    test_project = first(Base.load_path())
+    preferences_file = "../LocalPreferences.toml"
+    test_preferences_file = joinpath(dirname(test_project), "LocalPreferences.toml")
+    if isfile(preferences_file) && !isfile(test_preferences_file)
+        cp(preferences_file, test_preferences_file)
+        @info "copied LocalPreferences.toml to $test_preferences_file"
+    end
+end
+
 using Test
 using DFTK
 using Random