Docker: Migrate HIP build test to CMake

2026-07-29 06:35:28 -04:00 · 2025-11-29 11:18:57 +01:00 · 2025-11-29 11:18:57 +01:00 · e2508df7e6
commit e2508df7e6
parent f8a71710fb
8 changed files with 76 additions and 43 deletions
--- a/cmake/CompilerConfiguration.cmake
+++ b/cmake/CompilerConfiguration.cmake
@ -154,7 +154,14 @@ add_compile_options(
  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,AppleClang>>:-O0;-g>"
  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-C=all>")

-# Tweaks
+# =================================== Tweaks ===================================
+# Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231
+get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
+set_target_properties(
+  MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
+                              "$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
+unset(opts)
+
 if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
  set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file
                                       # names
--- a/cmake/cmake_cp2k.sh
+++ b/cmake/cmake_cp2k.sh
@ -136,7 +136,7 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
    -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
    -DDBCSR_DIR="${DBCSR_CUDA_ROOT}/lib/cmake/dbcsr" \
    -DSPLA_ROOT="${SPLA_ROOT}-cuda" \
-    -DCP2K_WITH_GPU="${PROFILE:(-4)}" \
+    -DCP2K_WITH_GPU="${PROFILE:15}" \
    -DCP2K_USE_ACCEL=CUDA \
    -DCP2K_USE_EVERYTHING=ON \
    -DCP2K_USE_DLAF=OFF \
@ -157,6 +157,19 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
    .. |& tee ./cmake.log
  CMAKE_EXIT_CODE=$?

+elif [[ "${PROFILE}" == "toolchain_hip_"* ]] && [[ "${VERSION}" == "psmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
+    -DDBCSR_DIR="${DBCSR_HIP_ROOT}/lib/cmake/dbcsr" \
+    -DCP2K_WITH_GPU="${PROFILE:14}" \
+    -DCP2K_USE_ACCEL=HIP \
+    -DCP2K_USE_MPI=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_LIBINT2=ON \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
 elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]]; then
  cmake \
    -GNinja \
--- a/tools/docker/Dockerfile.build_hip_rocm_Mi100
+++ b/tools/docker/Dockerfile.build_hip_rocm_Mi100
@ -13,6 +13,11 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    libmpich-dev                                                      \
   && rm -rf /var/lib/apt/lists/*

+# Remove LTO from Ubuntu's MPICH
+RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
+    /usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
+    /usr/bin/*.mpich
+
 # Setup HIP environment.
 ENV ROCM_PATH /opt/rocm
 ENV PATH ${PATH}:${ROCM_PATH}/bin
@ -41,7 +46,7 @@ RUN ./install_cp2k_toolchain.sh \
    --mpi-mode=mpich \
    --enable-hip=yes \
    --gpu-ver=Mi100 \
-    --with-dbcsr=no \
+    --with-dbcsr \
    --with-tblite=no \
    --dry-run

@ -82,22 +87,22 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
     ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build

-# Install CP2K using local_hip.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_hip.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_hip_Mi100 psmp

 # Run build test.
 COPY ./tools/docker/scripts/test_build.sh .
-RUN ./test_build.sh "local_hip" "psmp" 2>&1 | tee report.log
+RUN ./test_build.sh "toolchain_hip_Mi100" "psmp" 2>&1 | tee report.log

 # Output the report if the image is old and was therefore pulled from the build cache.
 CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
--- a/tools/docker/Dockerfile.build_hip_rocm_Mi50
+++ b/tools/docker/Dockerfile.build_hip_rocm_Mi50
@ -13,6 +13,11 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    libmpich-dev                                                      \
   && rm -rf /var/lib/apt/lists/*

+# Remove LTO from Ubuntu's MPICH
+RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
+    /usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
+    /usr/bin/*.mpich
+
 # Setup HIP environment.
 ENV ROCM_PATH /opt/rocm
 ENV PATH ${PATH}:${ROCM_PATH}/bin
@ -41,7 +46,7 @@ RUN ./install_cp2k_toolchain.sh \
    --mpi-mode=mpich \
    --enable-hip=yes \
    --gpu-ver=Mi50 \
-    --with-dbcsr=no \
+    --with-dbcsr \
    --with-tblite=no \
    --dry-run

@ -82,22 +87,22 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
     ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build

-# Install CP2K using local_hip.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_hip.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_hip_Mi50 psmp

 # Run build test.
 COPY ./tools/docker/scripts/test_build.sh .
-RUN ./test_build.sh "local_hip" "psmp" 2>&1 | tee report.log
+RUN ./test_build.sh "toolchain_hip_Mi50" "psmp" 2>&1 | tee report.log

 # Output the report if the image is old and was therefore pulled from the build cache.
 CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
--- a/tools/docker/Dockerfile.test_hip_rocm_Mi100
+++ b/tools/docker/Dockerfile.test_hip_rocm_Mi100
@ -13,6 +13,11 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    libmpich-dev                                                      \
   && rm -rf /var/lib/apt/lists/*

+# Remove LTO from Ubuntu's MPICH
+RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
+    /usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
+    /usr/bin/*.mpich
+
 # Setup HIP environment.
 ENV ROCM_PATH /opt/rocm
 ENV PATH ${PATH}:${ROCM_PATH}/bin
@ -41,7 +46,7 @@ RUN ./install_cp2k_toolchain.sh \
    --mpi-mode=mpich \
    --enable-hip=yes \
    --gpu-ver=Mi100 \
-    --with-dbcsr=no \
+    --with-dbcsr \
    --with-tblite=no \
    --dry-run

--- a/tools/docker/Dockerfile.test_hip_rocm_Mi50
+++ b/tools/docker/Dockerfile.test_hip_rocm_Mi50
@ -13,6 +13,11 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    libmpich-dev                                                      \
   && rm -rf /var/lib/apt/lists/*

+# Remove LTO from Ubuntu's MPICH
+RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
+    /usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
+    /usr/bin/*.mpich
+
 # Setup HIP environment.
 ENV ROCM_PATH /opt/rocm
 ENV PATH ${PATH}:${ROCM_PATH}/bin
@ -41,7 +46,7 @@ RUN ./install_cp2k_toolchain.sh \
    --mpi-mode=mpich \
    --enable-hip=yes \
    --gpu-ver=Mi50 \
-    --with-dbcsr=no \
+    --with-dbcsr \
    --with-tblite=no \
    --dry-run

--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@ -96,7 +96,7 @@ def main() -> None:

        with OutputFile(f"Dockerfile.build_hip_rocm_{gpu_ver}", args.check) as f:
            f.write(install_deps_toolchain_hip_rocm(gpu_ver=gpu_ver))
-            f.write(build("psmp", "local_hip"))
+            f.write(test_build(f"toolchain_hip_{gpu_ver}", "psmp"))

    with OutputFile(f"Dockerfile.test_conventions", args.check) as f:
        f.write(install_deps_toolchain(with_dbcsr="no"))
@ -172,13 +172,13 @@ CMD ["./test_regtest.sh", "{arch}", "{version}"]


 # ======================================================================================
-def build(version: str, arch: str = "local") -> str:
+def test_build(profile: str, version: str) -> str:
    return (
-        install_cp2k(version=version, arch=arch)
+        install_cp2k_cmake(profile=profile, version=version)
        + rf"""
 # Run build test.
 COPY ./tools/docker/scripts/test_build.sh .
-RUN ./test_build.sh "{arch}" "{version}" 2>&1 | tee report.log
+RUN ./test_build.sh "{profile}" "{version}" 2>&1 | tee report.log
 """
        + print_cached_report()
    )
@ -581,6 +581,11 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    libmpich-dev                                                      \
   && rm -rf /var/lib/apt/lists/*

+# Remove LTO from Ubuntu's MPICH
+RUN sed -i -e 's/-flto=auto//g' -e 's/-ffat-lto-objects//g' \
+    /usr/lib/x86_64-linux-gnu/pkgconfig/mpich.pc \
+    /usr/bin/*.mpich
+
 # Setup HIP environment.
 ENV ROCM_PATH /opt/rocm
 ENV PATH ${{PATH}}:${{ROCM_PATH}}/bin
@ -593,7 +598,7 @@ RUN hipconfig
        mpi_mode="mpich",
        enable_hip="yes",
        gpu_ver=gpu_ver,
-        with_dbcsr="no",
+        with_dbcsr="",
    )


--- a/tools/docker/scripts/test_build.sh
+++ b/tools/docker/scripts/test_build.sh
@ -3,28 +3,16 @@
 # author: Ole Schuett

 if (($# != 2)); then
-  echo "Usage: test_build.sh <ARCH> <VERSION>"
+  echo "Usage: test_build.sh <PROFILE> <VERSION>"
  exit 1
 fi

-ARCH=$1
 VERSION=$2

-# shellcheck disable=SC1091
-source /opt/cp2k-toolchain/install/setup
-
-# Compile cp2k.
-echo -en "Compiling cp2k... "
-cd /opt/cp2k || exit 1
-if make -j ARCH="${ARCH}" VERSION="${VERSION}" &> make.out; then
-  echo -e "done."
+if [ -f build/bin/cp2k."${VERSION}" ]; then
  echo -e "\nSummary: Compilation works fine."
  echo -e "Status: OK\n"
 else
-  echo -e "failed.\n\n"
-  tail -n 100 make.out
-  mkdir -p /workspace/artifacts/
-  cp make.out /workspace/artifacts/
  echo -e "\nSummary: Compilation failed."
  echo -e "Status: FAILED\n"
 fi