diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh
index 474fd4fcd8..069074ca85 100644
--- a/cmake/cmake_cp2k.sh
+++ b/cmake/cmake_cp2k.sh
@@ -118,6 +118,26 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
 
+elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "psmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
+    -DCP2K_USE_EVERYTHING=OFF \
+    -DCP2K_USE_MPI=ON \
+    -Werror=dev \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "ssmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
+    -DCP2K_USE_EVERYTHING=OFF \
+    -DCP2K_USE_MPI=OFF \
+    -Werror=dev \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
 elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; then
   cmake \
     -GNinja \
diff --git a/tools/docker/Dockerfile.test_intel-ifort-psmp b/tools/docker/Dockerfile.test_intel-ifort-psmp
index c00678a99b..0bf6c1d248 100644
--- a/tools/docker/Dockerfile.test_intel-ifort-psmp
+++ b/tools/docker/Dockerfile.test_intel-ifort-psmp
@@ -24,9 +24,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 # https://github.com/cp2k/cp2k/issues/4362
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
-    --with-dbcsr=no \
+    --mpi-mode=intelmpi \
     --with-ifx=no \
-    --with-intelmpi \
     --with-mkl \
     --with-libsmeagol \
     --with-libtorch=no \
@@ -71,25 +70,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.psmp.
+# Install CP2K sources.
 WORKDIR /opt/cp2k
-COPY ./Makefile .
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_intel psmp
 
 # Run regression tests.
-ARG TESTOPTS="--mpiexec mpiexec"
-COPY ./tools/docker/scripts/test_regtest.sh ./
+ARG TESTOPTS=""
+COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${TESTOPTS}' \
-    ./test_regtest.sh 'local' 'psmp' |& tee report.log && \
+    ./test_regtest_cmake.sh toolchain_intel psmp |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
diff --git a/tools/docker/Dockerfile.test_intel-ifort-ssmp b/tools/docker/Dockerfile.test_intel-ifort-ssmp
index 7fb291b681..771aa5b269 100644
--- a/tools/docker/Dockerfile.test_intel-ifort-ssmp
+++ b/tools/docker/Dockerfile.test_intel-ifort-ssmp
@@ -24,9 +24,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 # https://github.com/cp2k/cp2k/issues/4362
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
-    --with-dbcsr=no \
+    --mpi-mode=no \
     --with-ifx=no \
-    --with-intelmpi \
     --with-mkl \
     --with-libsmeagol \
     --with-libtorch=no \
@@ -71,25 +70,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.ssmp.
+# Install CP2K sources.
 WORKDIR /opt/cp2k
-COPY ./Makefile .
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_intel ssmp
 
 # Run regression tests.
-ARG TESTOPTS="--mpiexec mpiexec"
-COPY ./tools/docker/scripts/test_regtest.sh ./
+ARG TESTOPTS=""
+COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${TESTOPTS}' \
-    ./test_regtest.sh 'local' 'ssmp' |& tee report.log && \
+    ./test_regtest_cmake.sh toolchain_intel ssmp |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
diff --git a/tools/docker/Dockerfile.test_intel-ifx-psmp b/tools/docker/Dockerfile.test_intel-ifx-psmp
index 6e0f0a2d6e..0e7388728e 100644
--- a/tools/docker/Dockerfile.test_intel-ifx-psmp
+++ b/tools/docker/Dockerfile.test_intel-ifx-psmp
@@ -24,9 +24,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 # https://github.com/cp2k/cp2k/issues/4362
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
-    --with-dbcsr=no \
+    --mpi-mode=intelmpi \
     --with-ifx=yes \
-    --with-intelmpi \
     --with-mkl \
     --with-libsmeagol \
     --with-libtorch=no \
@@ -71,25 +70,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.psmp.
+# Install CP2K sources.
 WORKDIR /opt/cp2k
-COPY ./Makefile .
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_intel psmp
 
 # Run regression tests.
-ARG TESTOPTS="--mpiexec mpiexec"
-COPY ./tools/docker/scripts/test_regtest.sh ./
+ARG TESTOPTS=""
+COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${TESTOPTS}' \
-    ./test_regtest.sh 'local' 'psmp' |& tee report.log && \
+    ./test_regtest_cmake.sh toolchain_intel psmp |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
diff --git a/tools/docker/Dockerfile.test_intel-ifx-ssmp b/tools/docker/Dockerfile.test_intel-ifx-ssmp
index e3ffdd51b3..74ec498b7e 100644
--- a/tools/docker/Dockerfile.test_intel-ifx-ssmp
+++ b/tools/docker/Dockerfile.test_intel-ifx-ssmp
@@ -24,9 +24,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 # https://github.com/cp2k/cp2k/issues/4362
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
-    --with-dbcsr=no \
+    --mpi-mode=no \
     --with-ifx=yes \
-    --with-intelmpi \
     --with-mkl \
     --with-libsmeagol \
     --with-libtorch=no \
@@ -71,25 +70,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.ssmp.
+# Install CP2K sources.
 WORKDIR /opt/cp2k
-COPY ./Makefile .
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_intel ssmp
 
 # Run regression tests.
-ARG TESTOPTS="--mpiexec mpiexec"
-COPY ./tools/docker/scripts/test_regtest.sh ./
+ARG TESTOPTS=""
+COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${TESTOPTS}' \
-    ./test_regtest.sh 'local' 'ssmp' |& tee report.log && \
+    ./test_regtest_cmake.sh toolchain_intel ssmp |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index 8a4ded8023..1d4c2c8caf 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -37,15 +37,17 @@ def main() -> None:
         f.write(install_deps_toolchain(base_image="fedora:41"))
         f.write(regtest_cmake("toolchain", "psmp"))
 
-    for ver in "ssmp", "psmp":
-        with OutputFile(f"Dockerfile.test_intel-ifort-{ver}", args.check) as f:
+    for version in "ssmp", "psmp":
+        mpi_mode = "intelmpi" if version.startswith("p") else "no"
+        f.write(install_deps_toolchain(mpi_mode=mpi_mode))
+        with OutputFile(f"Dockerfile.test_intel-ifort-{version}", args.check) as f:
             base_image = "intel/hpckit:2024.2.1-0-devel-ubuntu22.04"
-            f.write(install_deps_toolchain_intel(base_image=base_image, with_ifx="no"))
-            f.write(regtest(ver, intel=True, testopts="--mpiexec mpiexec"))
-        with OutputFile(f"Dockerfile.test_intel-ifx-{ver}", args.check) as f:
+            f.write(install_deps_toolchain_intel(base_image, mpi_mode, with_ifx="no"))
+            f.write(regtest_cmake("toolchain_intel", version))
+        with OutputFile(f"Dockerfile.test_intel-ifx-{version}", args.check) as f:
             base_image = "intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04"
-            f.write(install_deps_toolchain_intel(base_image=base_image, with_ifx="yes"))
-            f.write(regtest(ver, intel=True, testopts="--mpiexec mpiexec"))
+            f.write(install_deps_toolchain_intel(base_image, mpi_mode, with_ifx="yes"))
+            f.write(regtest_cmake("toolchain_intel", version))
 
     with OutputFile(f"Dockerfile.test_minimal", args.check) as f:
         f.write(install_deps_ubuntu())
@@ -481,19 +483,15 @@ RUN ln -sf /usr/bin/gcc-{gcc_version}      /usr/local/bin/gcc  && \
 
 
 # ======================================================================================
-def install_deps_toolchain_intel(
-    base_image: str = "intel/hpckit:2024.2.1-0-devel-ubuntu22.04",
-    with_ifx: str = "no",
-) -> str:
+def install_deps_toolchain_intel(base_image: str, mpi_mode: str, with_ifx: str) -> str:
     return rf"""
 FROM {base_image}
 
 """ + install_toolchain(
         base_image="ubuntu",
         install_all="",
-        with_dbcsr="no",
+        mpi_mode=mpi_mode,
         with_ifx=with_ifx,
-        with_intelmpi="",
         with_mkl="",
         with_libsmeagol="",
         with_libtorch="no",