cp2k: fix rocm support (#530635)

pkgs/by-name/si/sirius/package.nix

@@ -161,7 +161,7 @@ stdenv.mkDerivation (finalAttrs: {
     "-DSIRIUS_CREATE_PYTHON_MODULE=ON"
   ];
 
-  doCheck = true;
+  doCheck = !umpire.passthru.rocmSupport;
 
   # Can not run parallel checks generally as it requires exactly multiples of 4 MPI ranks
   # Even cpu_serial tests had to be disabled as they require scalapack routines in the sandbox

pkgs/by-name/um/umpire/package.nix

@@ -6,6 +6,8 @@
   config,
   cudaSupport ? config.cudaSupport,
   cudaPackages ? null,
+  rocmSupport ? config.rocmSupport,
+  rocmPackages,
 }:
 
 assert cudaSupport -> cudaPackages != null;
@@ -27,6 +29,9 @@ stdenv.mkDerivation (finalAttrs: {
   ]
   ++ lib.optionals cudaSupport [
     cudaPackages.cuda_nvcc
+  ]
+  ++ lib.optionals rocmSupport [
+    rocmPackages.clr
   ];
 
   buildInputs = lib.optionals cudaSupport (
@@ -37,11 +42,17 @@ stdenv.mkDerivation (finalAttrs: {
     ]
   );
 
-  cmakeFlags = lib.optionals cudaSupport [
-    "-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"
-    "-DENABLE_CUDA=ON"
-    (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaPackages.flags.cmakeCudaArchitecturesString)
-  ];
+  cmakeFlags =
+    lib.optionals cudaSupport [
+      "-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"
+      "-DENABLE_CUDA=ON"
+      (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaPackages.flags.cmakeCudaArchitecturesString)
+    ]
+    ++ lib.optionals rocmSupport [
+      "-DENABLE_HIP=ON"
+    ];
+
+  passthru = { inherit rocmSupport; };
 
   meta = {
     description = "Application-focused API for memory management on NUMA & GPU architectures";