Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake

cp2k · May 10, 2024 · f30e229 · f30e229
1 parent 1bee5d4
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diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida
@@ -5,75 +5,46 @@
 
 FROM ubuntu:24.04
 
-# Install requirements for the toolchain.
-WORKDIR /opt/cp2k-toolchain
-COPY ./tools/toolchain/install_requirements*.sh ./
-RUN ./install_requirements.sh ubuntu:24.04
-
-# Install the toolchain.
-RUN mkdir scripts
-COPY ./tools/toolchain/scripts/VERSION \
-     ./tools/toolchain/scripts/parse_if.py \
-     ./tools/toolchain/scripts/tool_kit.sh \
-     ./tools/toolchain/scripts/common_vars.sh \
-     ./tools/toolchain/scripts/signal_trap.sh \
-     ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./scripts/
-COPY ./tools/toolchain/install_cp2k_toolchain.sh .
-RUN ./install_cp2k_toolchain.sh \
-    --install-all \
-    --with-gcc=system \
-    --dry-run
-
-# Dry-run leaves behind config files for the followup install scripts.
-# This breaks up the lengthy installation into smaller docker build steps.
-COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
-RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
-RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
-RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
-RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
-RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
-RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
-RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
-RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
-RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/arch_base.tmpl \
-     ./tools/toolchain/scripts/generate_arch_files.sh \
-     ./scripts/
-RUN ./scripts/generate_arch_files.sh && rm -rf ./build
-
-# Install CP2K using local.sdbg.
+# Install Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    less \
+    nano \
+    make \
+    ninja-build \
+    wget \
+    python3 \
+    ca-certificates \
+    gcc-13 \
+    g++-13 \
+    gfortran-13 \
+    libfftw3-dev \
+    libopenblas-dev \
+    libint2-dev \
+    libxc-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links in /usr/local/bin to overrule links in /usr/bin.
+RUN ln -sf /usr/bin/gcc-13      /usr/local/bin/gcc  && \
+    ln -sf /usr/bin/g++-13      /usr/local/bin/g++  && \
+    ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
+
+# Install DBCSR
+COPY ./tools/docker/scripts/install_dbcsr.sh ./
+RUN  ./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.sdbg ./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 test for aiida.
-COPY ./tools/docker/scripts/test_aiida.sh .
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_aiida.sh ./
 RUN ./test_aiida.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.

diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase
@@ -5,75 +5,46 @@
 
 FROM ubuntu:24.04
 
-# Install requirements for the toolchain.
-WORKDIR /opt/cp2k-toolchain
-COPY ./tools/toolchain/install_requirements*.sh ./
-RUN ./install_requirements.sh ubuntu:24.04
-
-# Install the toolchain.
-RUN mkdir scripts
-COPY ./tools/toolchain/scripts/VERSION \
-     ./tools/toolchain/scripts/parse_if.py \
-     ./tools/toolchain/scripts/tool_kit.sh \
-     ./tools/toolchain/scripts/common_vars.sh \
-     ./tools/toolchain/scripts/signal_trap.sh \
-     ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./scripts/
-COPY ./tools/toolchain/install_cp2k_toolchain.sh .
-RUN ./install_cp2k_toolchain.sh \
-    --install-all \
-    --with-gcc=system \
-    --dry-run
-
-# Dry-run leaves behind config files for the followup install scripts.
-# This breaks up the lengthy installation into smaller docker build steps.
-COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
-RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
-RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
-RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
-RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
-RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
-RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
-RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
-RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
-RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
-
-COPY ./tools/toolchain/scripts/arch_base.tmpl \
-     ./tools/toolchain/scripts/generate_arch_files.sh \
-     ./scripts/
-RUN ./scripts/generate_arch_files.sh && rm -rf ./build
-
-# Install CP2K using local.sdbg.
+# Install Ubuntu packages.
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt-get update -qq && apt-get install -qq --no-install-recommends \
+    cmake \
+    less \
+    nano \
+    make \
+    ninja-build \
+    wget \
+    python3 \
+    ca-certificates \
+    gcc-13 \
+    g++-13 \
+    gfortran-13 \
+    libfftw3-dev \
+    libopenblas-dev \
+    libint2-dev \
+    libxc-dev \
+   && rm -rf /var/lib/apt/lists/*
+
+# Create links in /usr/local/bin to overrule links in /usr/bin.
+RUN ln -sf /usr/bin/gcc-13      /usr/local/bin/gcc  && \
+    ln -sf /usr/bin/g++-13      /usr/local/bin/g++  && \
+    ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
+
+# Install DBCSR
+COPY ./tools/docker/scripts/install_dbcsr.sh ./
+RUN  ./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.sdbg ./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 test for ase.
-COPY ./tools/docker/scripts/test_ase.sh .
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_ase.sh ./
 RUN ./test_ase.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.

diff --git a/tools/docker/Dockerfile.test_cmake b/tools/docker/Dockerfile.test_cmake
@@ -70,7 +70,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh spack psmp |& tee report.log && \

diff --git a/tools/docker/Dockerfile.test_gcc10 b/tools/docker/Dockerfile.test_gcc10
@@ -9,6 +9,8 @@ FROM ubuntu:24.04
 RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
     apt-get update -qq && apt-get install -qq --no-install-recommends \
     cmake \
+    less \
+    nano \
     make \
     ninja-build \
     wget \
@@ -43,7 +45,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh ubuntu ssmp |& tee report.log && \

diff --git a/tools/docker/Dockerfile.test_gcc11 b/tools/docker/Dockerfile.test_gcc11
@@ -9,6 +9,8 @@ FROM ubuntu:24.04
 RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
     apt-get update -qq && apt-get install -qq --no-install-recommends \
     cmake \
+    less \
+    nano \
     make \
     ninja-build \
     wget \
@@ -43,7 +45,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh ubuntu ssmp |& tee report.log && \

diff --git a/tools/docker/Dockerfile.test_gcc12 b/tools/docker/Dockerfile.test_gcc12
@@ -9,6 +9,8 @@ FROM ubuntu:24.04
 RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
     apt-get update -qq && apt-get install -qq --no-install-recommends \
     cmake \
+    less \
+    nano \
     make \
     ninja-build \
     wget \
@@ -43,7 +45,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh ubuntu ssmp |& tee report.log && \

diff --git a/tools/docker/Dockerfile.test_gcc13 b/tools/docker/Dockerfile.test_gcc13
@@ -9,6 +9,8 @@ FROM ubuntu:24.04
 RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
     apt-get update -qq && apt-get install -qq --no-install-recommends \
     cmake \
+    less \
+    nano \
     make \
     ninja-build \
     wget \
@@ -43,7 +45,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh ubuntu ssmp |& tee report.log && \

diff --git a/tools/docker/Dockerfile.test_gcc9 b/tools/docker/Dockerfile.test_gcc9
@@ -9,6 +9,8 @@ FROM ubuntu:24.04
 RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
     apt-get update -qq && apt-get install -qq --no-install-recommends \
     cmake \
+    less \
+    nano \
     make \
     ninja-build \
     wget \
@@ -43,7 +45,7 @@ COPY ./CMakeLists.txt .
 
 # Build CP2K with CMake and run regression tests.
 ARG TESTOPTS=""
-COPY ./tools/docker/scripts/test_regtest_cmake.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_cmake.sh ubuntu ssmp |& tee report.log && \