Fixing gpu CI (#933)

JuliaMolSim · Dec 25, 2023 · 25c64ce · 25c64ce
1 parent ecdfa73
commit 25c64ce
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/src/terms/hartree.jl b/src/terms/hartree.jl
@@ -33,7 +33,7 @@ function compute_poisson_green_coeffs(basis::PlaneWaveBasis{T}, scaling_factor;
     # Solving the Poisson equation ΔV = -4π ρ in Fourier space
     # is multiplying elementwise by 4π / |G|^2.
     poisson_green_coeffs = 4T(π) ./ [sum(abs2, model.recip_lattice * (G + q))
-                                     for G in G_vectors(basis)]
+                                     for G in to_cpu(G_vectors(basis))]
     if iszero(q)
         # Compensating charge background => Zero DC.
         GPUArraysCore.@allowscalar poisson_green_coeffs[1] = 0

diff --git a/src/terms/local.jl b/src/terms/local.jl
@@ -89,7 +89,7 @@ function compute_local_potential(S, basis::PlaneWaveBasis{T}; positions=basis.mo
     # positions, this involves a form factor (`local_potential_fourier`)
     # and a structure factor e^{-i G·r}
     model = basis.model
-    Gqs_cart = [model.recip_lattice * (G + q) for G in G_vectors(basis)]
+    Gqs_cart = [model.recip_lattice * (G + q) for G in to_cpu(G_vectors(basis))]
     # TODO Bring Gqs_cart on the CPU for compatibility with the pseudopotentials which
     #      are not isbits ... might be able to solve this by restructuring the loop
 
@@ -107,7 +107,7 @@ function compute_local_potential(S, basis::PlaneWaveBasis{T}; positions=basis.mo
         end
     end
 
-    Gqs = [G + q for G in G_vectors(basis)]  # TODO Again for GPU compatibility
+    Gqs = [G + q for G in to_cpu(G_vectors(basis))]  # TODO Again for GPU compatibility
     pot_fourier = map(enumerate(Gqs)) do (iG, G)
         p = norm(Gqs_cart[iG])
         pot = sum(enumerate(model.atom_groups)) do (igroup, group)