Docker: Migrate ssmp test to CMake

cp2k · May 15, 2024 · c5411e0 · c5411e0
1 parent 3ae08ec
commit c5411e0
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Showing 9 changed files with 221 additions and 100 deletions.
diff --git a/tools/docker/Dockerfile.test_ssmp b/tools/docker/Dockerfile.test_ssmp
@@ -59,25 +59,25 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.ssmp.
+# Install DBCSR
+COPY ./tools/docker/scripts/install_dbcsr.sh ./
+RUN /bin/bash -o pipefail -c "source /opt/cp2k-toolchain/install/setup; ./install_dbcsr.sh"
+
+# 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 .
 
-# Run regression tests.
+# Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest.sh ./
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./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 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
@@ -16,7 +16,12 @@ def main() -> None:
 
     for version in "sdbg", "ssmp", "pdbg", "psmp":
         with OutputFile(f"Dockerfile.test_{version}", args.check) as f:
-            f.write(toolchain_full() + regtest(version))
+            if version == "ssmp":
+                # Use ssmp as guinea pig
+                f.write(toolchain_full(with_dbcsr=True))
+                f.write(regtest_cmake("toolchain", version))
+            else:
+                f.write(toolchain_full() + regtest(version))
 
         with OutputFile(f"Dockerfile.test_generic_{version}", args.check) as f:
             f.write(toolchain_full(target_cpu="generic") + regtest(version))
@@ -135,7 +140,7 @@ def regtest(
 
 
 # ======================================================================================
-def regtest_cmake(arch: str, version: str, testopts: str = "") -> str:
+def regtest_cmake(profile: str, version: str, testopts: str = "") -> str:
     return (
         rf"""
 # Install CP2K sources.
@@ -152,7 +157,7 @@ def regtest_cmake(arch: str, version: str, testopts: str = "") -> str:
 COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_regtest_cmake.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS='${{TESTOPTS}}' \
-    ./test_regtest_cmake.sh {arch} {version} |& tee report.log && \
+    ./test_regtest_cmake.sh {profile} {version} |& tee report.log && \
     rm -rf regtesting"
 """
         + print_cached_report()
@@ -390,11 +395,22 @@ def install_cp2k(
 
 # ======================================================================================
 def toolchain_full(
-    base_image: str = "ubuntu:24.04", with_gcc: str = "system", **kwargs: str
+    base_image: str = "ubuntu:24.04",
+    with_gcc: str = "system",
+    with_dbcsr: bool = False,
+    **kwargs: str,
 ) -> str:
-    return f"\nFROM {base_image}\n\n" + install_toolchain(
+    output = f"\nFROM {base_image}\n\n"
+    output += install_toolchain(
         base_image=base_image, install_all="", with_gcc=with_gcc, **kwargs
     )
+    if with_dbcsr:
+        output += r"""
+# Install DBCSR
+COPY ./tools/docker/scripts/install_dbcsr.sh ./
+RUN /bin/bash -o pipefail -c "source /opt/cp2k-toolchain/install/setup; ./install_dbcsr.sh"
+"""
+    return output
 
 
 # ======================================================================================

diff --git a/tools/docker/scripts/build_cp2k_cmake.sh b/tools/docker/scripts/build_cp2k_cmake.sh
@@ -2,12 +2,13 @@
 
 # author: Ole Schuett
 
-if (($# != 1)); then
-  echo "Usage: build_cp2k_cmake.sh <PROFILE>"
+if (($# != 2)); then
+  echo "Usage: build_cp2k_cmake.sh <PROFILE> <VERSION>"
   exit 1
 fi
 
 PROFILE=$1
+VERSION=$2
 
 echo "==================== Building CP2K ===================="
 
@@ -17,89 +18,187 @@ echo "==================== Building CP2K ===================="
 mkdir build
 cd build || exit 1
 
-# TODO: Reconcile PROFILE with CP2K_BUILD_OPTIONS in CMakeLists.txt.
-case ${PROFILE} in
-  spack)
-    eval "$(spack env activate myenv --sh)"
-    cmake \
-      -GNinja \
-      -DCMAKE_C_FLAGS="-fno-lto" \
-      -DCMAKE_Fortran_FLAGS="-fno-lto" \
-      -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
-      -Werror=dev \
-      -DCP2K_USE_VORI=OFF \
-      -DCP2K_USE_COSMA=OFF \
-      -DCP2K_USE_DLAF=ON \
-      -DCP2K_BLAS_VENDOR=OpenBLAS \
-      -DCP2K_USE_SPGLIB=ON \
-      -DCP2K_USE_LIBINT2=OFF \
-      -DCP2K_USE_LIBXC=ON \
-      -DCP2K_USE_LIBTORCH=OFF \
-      -DCP2K_USE_MPI=ON \
-      -DCP2K_USE_MPI_F08=ON \
-      -DCP2K_ENABLE_REGTESTS=ON \
-      .. |& tee ./cmake.log
-    CMAKE_EXIT_CODE=$?
-    ;;
-  ubuntu)
-    # TODO fix spglib https://github.com/cp2k/cp2k/issues/3414
-    cmake \
-      -GNinja \
-      -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
-      -Werror=dev \
-      -DCP2K_ENABLE_REGTESTS=ON \
-      -DCP2K_BLAS_VENDOR=OpenBLAS \
-      -DCP2K_USE_LIBINT2=ON \
-      -DCP2K_USE_LIBXC=ON \
-      -DCP2K_USE_FFTW3=ON \
-      -DCP2K_USE_LIBXSMM=ON \
-      -DCP2K_USE_SPGLIB=OFF \
-      -DCP2K_USE_MPI=OFF \
-      -DCP2K_USE_MPI_F08=OFF \
-      -DCP2K_USE_VORI=OFF \
-      -DCP2K_USE_COSMA=OFF \
-      -DCP2K_USE_DLAF=OFF \
-      -DCP2K_USE_LIBTORCH=OFF \
-      .. |& tee ./cmake.log
-    CMAKE_EXIT_CODE=$?
-    ;;
-  minimal)
-    cmake \
-      -GNinja \
-      -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
-      -Werror=dev \
-      -DCP2K_ENABLE_REGTESTS=ON \
-      -DCP2K_BLAS_VENDOR=OpenBLAS \
-      -DCP2K_USE_LIBINT2=OFF \
-      -DCP2K_USE_LIBXC=OFF \
-      -DCP2K_USE_FFTW3=OFF \
-      -DCP2K_USE_MPI=OFF \
-      -DCP2K_USE_MPI_F08=OFF \
-      -DCP2K_USE_VORI=OFF \
-      -DCP2K_USE_COSMA=OFF \
-      -DCP2K_USE_DLAF=OFF \
-      -DCP2K_USE_SPGLIB=OFF \
-      -DCP2K_USE_LIBTORCH=OFF \
-      .. |& tee ./cmake.log
-    CMAKE_EXIT_CODE=$?
-    ;;
-  *)
-    echo "Unknown profile ${PROFILE}."
-    exit 1
-    ;;
-esac
+if [[ "${PROFILE}" == "spack" ]]; then
+  eval "$(spack env activate myenv --sh)"
+elif [[ "${PROFILE}" == "toolchain" ]]; then
+  # shellcheck disable=SC1091
+  source /opt/cp2k-toolchain/install/setup
+fi
+
+# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt.
+if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_C_FLAGS="-fno-lto" \
+    -DCMAKE_Fortran_FLAGS="-fno-lto" \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_USE_VORI=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_SPGLIB=ON \
+    -DCP2K_USE_LIBINT2=OFF \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_LIBTORCH=OFF \
+    -DCP2K_USE_MPI=ON \
+    -DCP2K_USE_MPI_F08=ON \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_FFTW3=ON \
+    -DCP2K_USE_SPGLIB=ON \
+    -DCP2K_USE_VORI=ON \
+    -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_MPI_F08=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_DEBUG_MODE=ON \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_FFTW3=ON \
+    -DCP2K_USE_SPGLIB=ON \
+    -DCP2K_USE_VORI=ON \
+    -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_MPI_F08=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
+  # TODO Fix ELPA, COSMA, SIRIUS, QUIP, PEXSI, and Torch.
+  # https://github.com/cp2k/cp2k/issues/3416
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_FFTW3=ON \
+    -DCP2K_USE_SPGLIB=ON \
+    -DCP2K_USE_VORI=ON \
+    -DCP2K_USE_MPI=ON \
+    -DCP2K_USE_MPI_F08=ON \
+    -DCP2K_USE_LIBXSMM=ON \
+    -DCP2K_USE_SUPERLU=ON \
+    -DCP2K_USE_PLUMED=ON \
+    -DCP2K_USE_PEXSI=ON \
+    -DCP2K_USE_SPLA=ON \
+    -DCP2K_USE_METIS=ON \
+    -DCP2K_USE_ELPA=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_SIRIUS=OFF \
+    -DCP2K_USE_QUIP=OFF \
+    -DCP2K_USE_PEXSI=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_DEBUG_MODE=ON \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_FFTW3=ON \
+    -DCP2K_USE_MPI=ON \
+    -DCP2K_USE_MPI_F08=ON \
+    -DCP2K_USE_SPGLIB=ON \
+    -DCP2K_USE_VORI=ON \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
+  # TODO fix spglib https://github.com/cp2k/cp2k/issues/3414
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=ON \
+    -DCP2K_USE_LIBXC=ON \
+    -DCP2K_USE_FFTW3=ON \
+    -DCP2K_USE_LIBXSMM=ON \
+    -DCP2K_USE_SPGLIB=OFF \
+    -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_MPI_F08=OFF \
+    -DCP2K_USE_VORI=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then
+  cmake \
+    -GNinja \
+    -DCMAKE_INSTALL_PREFIX=/opt/cp2k \
+    -Werror=dev \
+    -DCP2K_ENABLE_REGTESTS=ON \
+    -DCP2K_BLAS_VENDOR=OpenBLAS \
+    -DCP2K_USE_LIBINT2=OFF \
+    -DCP2K_USE_LIBXC=OFF \
+    -DCP2K_USE_FFTW3=OFF \
+    -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_MPI_F08=OFF \
+    -DCP2K_USE_VORI=OFF \
+    -DCP2K_USE_COSMA=OFF \
+    -DCP2K_USE_DLAF=OFF \
+    -DCP2K_USE_SPGLIB=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    .. |& tee ./cmake.log
+  CMAKE_EXIT_CODE=$?
+
+else
+  echo "Unknown combination profile: ${PROFILE} version: ${VERSION}."
+  exit 1
+fi
 
 if [ $CMAKE_EXIT_CODE -ne 0 ]; then
   echo -e "\nSummary: CMake failed."
   echo -e "Status: FAILED\n"
-  exit 0
+  exit 1
 fi
 
 # Check for CMake warnings.
 if grep -A5 'CMake Warning' ./cmake.log; then
   echo -e "\nSummary: Found CMake warnings."
   echo -e "Status: FAILED\n"
-  exit 0
+  exit 1
 fi
 
 # Compile CP2K.
@@ -113,7 +212,7 @@ else
   cp ninja.log /workspace/artifacts/
   echo -e "\nSummary: Compilation failed."
   echo -e "Status: FAILED\n"
-  exit 0
+  exit 1
 fi
 
 #EOF
diff --git a/tools/docker/scripts/test_aiida.sh b/tools/docker/scripts/test_aiida.sh
@@ -3,7 +3,7 @@
 # author: Ole Schuett
 
 # Compile CP2K.
-./build_cp2k_cmake.sh "ubuntu" || exit 0
+./build_cp2k_cmake.sh "ubuntu" "ssmp" || exit 0
 
 echo -e "\n========== Installing Dependencies =========="
 apt-get update -qq

diff --git a/tools/docker/scripts/test_ase.sh b/tools/docker/scripts/test_ase.sh
@@ -3,7 +3,7 @@
 # author: Ole Schuett
 
 # Compile CP2K.
-./build_cp2k_cmake.sh "ubuntu" || exit 0
+./build_cp2k_cmake.sh "ubuntu" "ssmp" || exit 0
 
 # Fake installation of data files.
 mkdir -p ./share/cp2k