more test fixes

JuliaMolSim · Jan 29, 2025 · 1022af7 · 1022af7
1 parent a6e394e
commit 1022af7
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Showing 3 changed files with 12 additions and 14 deletions.
diff --git a/src/kernels.jl b/src/kernels.jl
@@ -36,7 +36,7 @@ function pairwise_force_gpu!(buffers, sys::System{D, AT, T},
         nbs = @view neighbors.list[1:neighbors.n]
     end
     if length(neighbors) > 0
-        backend = get_backend(coords)
+        backend = get_backend(sys.coords)
         n_threads_gpu = gpu_threads_pairwise(length(nbs))
         kernel! = pairwise_force_kernel_nl!(backend, n_threads_gpu)
         kernel!(buffers.fs_mat, sys.coords, sys.velocities, sys.atoms, sys.boundary, pairwise_inters,

diff --git a/src/setup.jl b/src/setup.jl
@@ -887,15 +887,14 @@ function System(coord_file::AbstractString,
     end
     coords = wrap_coords.(coords, (boundary_used,))
 
-    if AT <: AbstractGPUArray
+    if Symbol(AT) == :CuArray
         neighbor_finder = GPUNeighborFinder(
             eligible=AT(eligible),
             dist_cutoff=T(dist_neighbors),
             special=AT(special),
             n_steps_reorder=10,
-            initialized=false,
         )
-    elseif use_cell_list
+    elseif use_cell_list && !(AT <: AbstractGPUArray)
         neighbor_finder = CellListMapNeighborFinder(
             eligible=eligible,
             special=special,
@@ -906,8 +905,8 @@ function System(coord_file::AbstractString,
         )
     else
         neighbor_finder = DistanceNeighborFinder(
-            eligible=eligible,
-            special=special,
+            eligible=AT(eligible),
+            special=AT(special),
             n_steps=10,
             dist_cutoff=T(dist_neighbors),
         )
@@ -1280,15 +1279,14 @@ function System(T::Type,
     end
     specific_inter_lists = tuple(specific_inter_array...)
 
-    if AT <: AbstractGPUArray
+    if Symbol(AT) == :CuArray
         neighbor_finder = GPUNeighborFinder(
             eligible=AT(eligible),
             dist_cutoff=T(dist_neighbors),
             special=AT(special),
             n_steps_reorder=10,
-            initialized=false,
         )
-    elseif use_cell_list
+    elseif use_cell_list && !(AT <: AbstractGPUArray)
         neighbor_finder = CellListMapNeighborFinder(
             eligible=eligible,
             special=special,
@@ -1299,8 +1297,8 @@ function System(T::Type,
         )
     else
         neighbor_finder = DistanceNeighborFinder(
-            eligible=eligible,
-            special=special,
+            eligible=AT(eligible),
+            special=AT(special),
             n_steps=10,
             dist_cutoff=T(dist_neighbors),
         )

diff --git a/test/basic.jl b/test/basic.jl
@@ -184,14 +184,14 @@
         # Mark all pairs as ineligible for pairwise interactions and check that the
         #   potential energy from the specific interactions does not change on scaling
         no_nbs = falses(length(sys), length(sys))
-        if AT <: AbstractGPUArray
+        if AT <: CuArray
             sys.neighbor_finder = GPUNeighborFinder(
                 eligible=AT(no_nbs),
                 dist_cutoff=1.0u"nm",
             )
-        else 
+        else
             sys.neighbor_finder = DistanceNeighborFinder(
-                eligible=no_nbs,
+                eligible=(AT <: Array ? no_nbs : AT(no_nbs)),
                 dist_cutoff=1.0u"nm",
             )
         end