diff --git a/.gitignore b/.gitignore
index b79f0f5bd2..f7b730d792 100644
--- a/.gitignore
+++ b/.gitignore
@@ -94,6 +94,9 @@ dkms.conf
 ### CMake ###
 build*/
 
+# Spack
+build-*
+
 ### CMake Patch ###
 # External projects
 *-prefix/
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8efd080806..46d4bf7722 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -250,6 +250,7 @@ set(CP2K_SUPPORTED_CUDA_ARCHITECTURES
     P100
     V100
     A100
+    H100
     A40)
 set(CP2K_SUPPORTED_HIP_ARCHITECTURES
     Mi50
@@ -263,6 +264,7 @@ set(CP2K_SUPPORTED_HIP_ARCHITECTURES
     P100
     V100
     A100
+    H100
     A40)
 
 set(CP2K_WITH_GPU
@@ -513,6 +515,7 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
   set(CP2K_GPU_ARCH_NUMBER_P100 60)
   set(CP2K_GPU_ARCH_NUMBER_V100 70)
   set(CP2K_GPU_ARCH_NUMBER_A100 80)
+  set(CP2K_GPU_ARCH_NUMBER_H100 90)
   set(CP2K_GPU_ARCH_NUMBER_A40 86)
   set(CP2K_GPU_ARCH_NUMBER_Mi50 gfx906)
   set(CP2K_GPU_ARCH_NUMBER_Mi100 gfx908)
diff --git a/INSTALL.md b/INSTALL.md
index 8e3bdfbedb..3c85f87301 100644
--- a/INSTALL.md
+++ b/INSTALL.md
@@ -191,7 +191,7 @@ required.
   multiplications.
 - Add `-lstdc++ -lcudart -lnvrtc -lcuda -lcublas` to LIBS.
 - Specify the GPU type (e.g., `GPUVER = P100`), possible values are K20X, K40, K80, P100, V100,
-  A100, A40.
+  A100, H100, A40.
 - Specify the C++ compiler (e.g., `CXX = g++`) and the CXXFLAGS to support the C++11 standard.
 - CUFFT 7.0 has a known bug and is therefore disabled by default. NVIDIA's webpage list a patch (an
   upgraded version cufft i.e. >= 7.0.35) - use this together with `-D__HAS_PATCHED_CUFFT_70`.
diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
index 41ea155c65..5517d7b688 100755
--- a/tools/toolchain/install_cp2k_toolchain.sh
+++ b/tools/toolchain/install_cp2k_toolchain.sh
@@ -462,12 +462,12 @@ while [ $# -ge 1 ]; do
     --gpu-ver=*)
       user_input="${1#*=}"
       case "${user_input}" in
-        K20X | K40 | K80 | P100 | V100 | A100 | A40 | Mi50 | Mi100 | Mi250 | no)
+        K20X | K40 | K80 | P100 | V100 | A100 | H100 | A40 | Mi50 | Mi100 | Mi250 | no)
           export GPUVER="${user_input}"
           ;;
         *)
           report_error ${LINENO} \
-            "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, A40, Mi50, Mi100, Mi250, and no as options"
+            "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, H100, A40, Mi50, Mi100, Mi250, and no as options"
           exit 1
           ;;
       esac
@@ -947,6 +947,9 @@ case ${GPUVER} in
   A40)
     export ARCH_NUM="86"
     ;;
+  H100)
+    export ARCH_NUM="90"
+    ;;
   Mi50)
     # TODO: export ARCH_NUM=
     ;;
@@ -961,7 +964,7 @@ case ${GPUVER} in
     ;;
   *)
     report_error ${LINENO} \
-      "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, A40, Mi50, Mi100, Mi250, and no as options"
+      "--gpu-ver currently only supports K20X, K40, K80, P100, V100, A100, H100, A40, Mi50, Mi100, Mi250, and no as options"
     exit 1
     ;;
 esac
diff --git a/tools/toolchain/scripts/stage8/install_spfft.sh b/tools/toolchain/scripts/stage8/install_spfft.sh
index 960c98c32d..f97c4f4773 100755
--- a/tools/toolchain/scripts/stage8/install_spfft.sh
+++ b/tools/toolchain/scripts/stage8/install_spfft.sh
@@ -89,7 +89,7 @@ case "${with_spfft}" in
 
       if [ "$ENABLE_HIP" = "__TRUE__" ]; then
         case "${GPUVER}" in
-          K20X | K40 | K80 | P100 | V100 | A100 | A40)
+          K20X | K40 | K80 | P100 | V100 | A100 | A40 | H100)
             [ -d build-cuda ] && rm -rf "build-cuda"
             mkdir build-cuda
             cd build-cuda
diff --git a/tools/toolchain/scripts/stage8/install_spla.sh b/tools/toolchain/scripts/stage8/install_spla.sh
index f5e7d7fd40..878eac8782 100755
--- a/tools/toolchain/scripts/stage8/install_spla.sh
+++ b/tools/toolchain/scripts/stage8/install_spla.sh
@@ -77,7 +77,7 @@ case "${with_spla}" in
       if [ "$ENABLE_HIP" = "__TRUE__" ]; then
 
         case "${GPUVER}" in
-          K20X | K40 | K80 | P100 | V100 | A100 | A40)
+          K20X | K40 | K80 | P100 | V100 | A100 | A40 | H100)
             [ -d build-cuda ] && rm -rf "build-cuda"
             mkdir build-cuda
             cd build-cuda