From 2e20719ce05ccce6bbf3b0be1d12d89c09876a6e Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 19 Oct 2026 10:50:29 +0200
Subject: [PATCH 1/3] cp2k: fix cuda runtime

---
 pkgs/by-name/cp/cp2k/package.nix | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/pkgs/by-name/cp/cp2k/package.nix b/pkgs/by-name/cp/cp2k/package.nix
index 0f4533499cb4..2c9c2d1415ed 100644
--- a/pkgs/by-name/cp/cp2k/package.nix
+++ b/pkgs/by-name/cp/cp2k/package.nix
@@ -36,6 +36,7 @@
   toml-f,
   greenx,
   gmp,
+  addDriverRunpath,
   enableElpa ? false,
   elpa,
   cudaPackages,
@@ -168,6 +169,7 @@ stdenv.mkDerivation (finalAttrs: {
   ]
   ++ lib.optionals (gpuBackend == "cuda") [
     cudaPackages.cuda_nvcc
+    addDriverRunpath
   ];
 
   buildInputs = [
@@ -267,6 +269,14 @@ stdenv.mkDerivation (finalAttrs: {
     mkdir -p $out/share/cp2k
     cp -r ../data/* $out/share/cp2k
 
+    # Patch RPATH so libcuda.so.1 (NVIDIA driver) is found at runtime.
+    # Must run before wrapProgram, which renames the original ELF binary.
+    ${lib.optionalString (gpuBackend == "cuda") ''
+      for i in $out/bin/* $out/lib/*.so*; do
+        addDriverRunpath "$i" || true
+      done
+    ''}
+
     for i in $out/bin/*; do
       wrapProgram $i \
         --set-default CP2K_DATA_DIR $out/share/cp2k \

From e29b5cb8944a8580bdffddc64837f9d8a4569829 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Tue, 20 Oct 2026 12:15:30 +0200
Subject: [PATCH 2/3] umpire: fix cuda build

---
 pkgs/by-name/um/umpire/package.nix | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/pkgs/by-name/um/umpire/package.nix b/pkgs/by-name/um/umpire/package.nix
index 4f12dd9f9fa9..ccf1cc71c2bb 100644
--- a/pkgs/by-name/um/umpire/package.nix
+++ b/pkgs/by-name/um/umpire/package.nix
@@ -61,6 +61,9 @@ stdenv.mkDerivation (finalAttrs: {
     lib.optionals cudaSupport [
       "-DENABLE_CUDA=ON"
       (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaPackages.flags.cmakeCudaArchitecturesString)
+      # The bundled camp test resource_aware_pool_tests.cpp uses brace-
+      # initialization syntax that nvcc cannot compile.
+      "-DENABLE_TESTS=OFF"
     ]
     ++ lib.optionals rocmSupport [
       "-DENABLE_HIP=ON"

From 6c94290ccafc08b62d3de25c1d9af352fdd35a42 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Thu, 22 Oct 2026 13:56:53 +0200
Subject: [PATCH 3/3] sirius: fix cuda build

---
 pkgs/by-name/si/sirius/package.nix | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/pkgs/by-name/si/sirius/package.nix b/pkgs/by-name/si/sirius/package.nix
index 6481ed441105..89fefa1c3ac8 100644
--- a/pkgs/by-name/si/sirius/package.nix
+++ b/pkgs/by-name/si/sirius/package.nix
@@ -80,6 +80,12 @@ stdenv.mkDerivation (finalAttrs: {
     # can be found across outputs.
     substituteInPlace cmake/siriusConfig.cmake.in \
       --replace-fail "NO_DEFAULT_PATH" ""
+
+    # src/CMakeLists.txt uses ''${CMAKE_CUDA_ARCHITECTURES} unquoted in
+    # set_target_properties, which breaks when multiple architectures are
+    # set (semicolon-separated list splits into separate arguments).
+    substituteInPlace src/CMakeLists.txt \
+      --replace-fail 'CUDA_ARCHITECTURES ''${CMAKE_CUDA_ARCHITECTURES}' 'CUDA_ARCHITECTURES "''${CMAKE_CUDA_ARCHITECTURES}"'
   '';
 
   outputs = [