Toolchain: Split into stages to simplify Dockerfile

tools/toolchain/Dockerfile

@@ -23,6 +23,7 @@ COPY ./scripts/VERSION \
      ./scripts/tool_kit.sh \
      ./scripts/common_vars.sh \
      ./scripts/signal_trap.sh \
+     ./scripts/get_openblas_arch.sh \
      ./scripts/
 
 # Dry-run leaves behind config files for the followup install scripts.
@@ -34,105 +35,32 @@ RUN ./install_cp2k_toolchain.sh  \
     --libint-lmax=${LIBINT_LMAX} \
     --dry-run
 
-COPY ./scripts/install_gcc.sh \
-     ./scripts/get_openblas_arch.sh \
-     ./scripts/setup_buildtools.sh \
-     ./scripts/openblas-0.3.6-disable-avx512.patch \
-     ./scripts/
-COPY ./scripts/files/gcc-10.2.0-cpp-__has_include.patch \
-     ./scripts/files/
-RUN ./scripts/install_gcc.sh && \
-    ./scripts/setup_buildtools.sh && \
-    rm -rf ./build
-
-COPY ./scripts/install_cmake.sh ./scripts/
-RUN ./scripts/install_cmake.sh && rm -rf ./build
-
-COPY ./scripts/install_mpich.sh \
-     ./scripts/install_openmpi.sh \
-     ./scripts/install_intelmpi.sh \
-     ./scripts/
-RUN ./scripts/install_openmpi.sh && \
-    ./scripts/install_mpich.sh && \
-    ./scripts/install_intelmpi.sh && \
-    rm -rf ./build
-
-COPY ./scripts/install_valgrind.sh ./scripts/
-RUN ./scripts/install_valgrind.sh && rm -rf ./build
-
-COPY ./scripts/install_reflapack.sh \
-     ./scripts/install_mkl.sh \
-     ./scripts/install_acml.sh \
-     ./scripts/install_openblas.sh \
-     ./scripts/install_mathlibs.sh \
-     ./scripts/
-RUN ./scripts/install_mathlibs.sh && rm -rf ./build
+COPY ./scripts/stage0/ ./scripts/stage0/
+RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
 
-COPY ./scripts/install_fftw.sh ./scripts/
-RUN ./scripts/install_fftw.sh && rm -rf ./build
+COPY ./scripts/stage1/ ./scripts/stage1/
+RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
 
-COPY ./scripts/install_libint.sh ./scripts/
-RUN ./scripts/install_libint.sh && rm -rf ./build
+COPY ./scripts/stage2/ ./scripts/stage2/
+RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
 
-COPY ./scripts/install_libxc.sh ./scripts/
-RUN ./scripts/install_libxc.sh && rm -rf ./build
+COPY ./scripts/stage3/ ./scripts/stage3/
+RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
 
-COPY ./scripts/install_libsmm.sh \
-     ./scripts/install_libxsmm.sh \
-     ./scripts/install_scalapack.sh \
-     ./scripts/install_cosma.sh \
-     ./scripts/
-COPY ./scripts/files/scalapack-2.1.0-gcc10.patch \
-     ./scripts/files/
-RUN ./scripts/install_libsmm.sh && \
-    ./scripts/install_libxsmm.sh && \
-    ./scripts/install_scalapack.sh && \
-    ./scripts/install_cosma.sh && \
-    rm -rf ./build
-
-COPY ./scripts/install_elpa.sh ./scripts/
-COPY ./scripts/files/elpa-2020.05.001-no-LDFLAGS-for-NVCC-compile.patch \
-     ./scripts/files/
-RUN ./scripts/install_elpa.sh && rm -rf ./build
-
-COPY ./scripts/install_ptscotch.sh \
-     ./scripts/install_superlu.sh \
-     ./scripts/install_pexsi.sh \
-     ./scripts/
-RUN ./scripts/install_ptscotch.sh && \
-    ./scripts/install_superlu.sh && \
-    ./scripts/install_pexsi.sh && \
-    rm -rf ./build
+COPY ./scripts/stage4/ ./scripts/stage4/
+RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
 
-COPY ./scripts/install_quip.sh \
-     ./scripts/install_plumed.sh \
-     ./scripts/
-RUN ./scripts/install_quip.sh && \
-    ./scripts/install_plumed.sh && \
-    rm -rf ./build
+COPY ./scripts/stage5/ ./scripts/stage5/
+RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
 
-COPY ./scripts/install_gsl.sh \
-     ./scripts/install_hdf5.sh \
-     ./scripts/
-RUN ./scripts/install_gsl.sh && \
-    ./scripts/install_hdf5.sh && \
-    rm -rf ./build
+COPY ./scripts/stage6/ ./scripts/stage6/
+RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
 
-COPY ./scripts/install_libvdwxc.sh \
-     ./scripts/install_spglib.sh \
-     ./scripts/install_libvori.sh \
-     ./scripts/
-RUN ./scripts/install_libvdwxc.sh && \
-    ./scripts/install_spglib.sh && \
-    ./scripts/install_libvori.sh && \
-    rm -rf ./build
+COPY ./scripts/stage7/ ./scripts/stage7/
+RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
 
-COPY ./scripts/install_spfft.sh \
-     ./scripts/install_sirius.sh \
-     ./scripts/
-RUN ./scripts/install_spfft.sh && \
-    ./scripts/install_sirius.sh && \
-    rm -rf ./build
+COPY ./scripts/stage8/ ./scripts/stage8/
+RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
 
 COPY ./scripts/arch_base.tmpl \
      ./scripts/generate_arch_files.sh \

tools/toolchain/install_cp2k_toolchain.sh

@@ -909,34 +909,16 @@ done
 if [ "$dry_run" == "__TRUE__" ] ; then
     echo "Wrote only configuration files (--dry-run)."
 else
-    ./scripts/install_gcc.sh
-    ./scripts/setup_buildtools.sh
-    ./scripts/install_cmake.sh
-    ./scripts/install_mpich.sh
-    ./scripts/install_openmpi.sh
-    ./scripts/install_intelmpi.sh
-    ./scripts/install_valgrind.sh
-    ./scripts/install_mathlibs.sh
-    ./scripts/install_fftw.sh
-    ./scripts/install_libint.sh
-    ./scripts/install_libxc.sh
-    ./scripts/install_libsmm.sh
-    ./scripts/install_libxsmm.sh
-    ./scripts/install_scalapack.sh
-    ./scripts/install_cosma.sh
-    ./scripts/install_elpa.sh
-    ./scripts/install_ptscotch.sh
-    ./scripts/install_superlu.sh
-    ./scripts/install_pexsi.sh
-    ./scripts/install_quip.sh
-    ./scripts/install_gsl.sh
-    ./scripts/install_plumed.sh
-    ./scripts/install_hdf5.sh
-    ./scripts/install_libvdwxc.sh
-    ./scripts/install_spglib.sh
-    ./scripts/install_libvori.sh
-    ./scripts/install_spfft.sh
-    ./scripts/install_sirius.sh
+    ./scripts/stage0/install_stage0.sh
+    ./scripts/stage1/install_stage1.sh
+    ./scripts/stage2/install_stage2.sh
+    ./scripts/stage3/install_stage3.sh
+    ./scripts/stage4/install_stage4.sh
+    ./scripts/stage5/install_stage5.sh
+    ./scripts/stage6/install_stage6.sh
+    ./scripts/stage7/install_stage7.sh
+    ./scripts/stage8/install_stage8.sh
+    # Stage 9 is reserved for DBCSR.
     ./scripts/generate_arch_files.sh
 fi
 

tools/toolchain/scripts/install_cmake.sh → tools/toolchain/scripts/stage0/install_cmake.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 cmake_ver="3.18.5"
 cmake_sha256="080bf24b0f73f4bf3ec368d2be1aa59369b9bb1cd693deeb6f18fe553ca74ab4"
@@ -45,7 +45,7 @@ case "$with_cmake" in
             make -j $NPROCS >  make.log 2>&1
             make install > install.log 2>&1
             cd ..
-            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
+            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage0/$(basename ${SCRIPT_NAME})"
         fi
         ;;
     __SYSTEM__)

tools/toolchain/scripts/install_gcc.sh → tools/toolchain/scripts/stage0/install_gcc.sh

@@ -1,12 +1,12 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 gcc_ver="10.2.0"
 gcc_sha256="27e879dccc639cd7b0cc08ed575c1669492579529b53c9ff27b0b96265fa867d"
 
 patches=(
-    "${SCRIPT_DIR}/files/gcc-${gcc_ver}-cpp-__has_include.patch"
+    "${SCRIPT_DIR}/stage0/gcc-${gcc_ver}-cpp-__has_include.patch"
     )
 
 source "${SCRIPT_DIR}"/common_vars.sh
@@ -97,7 +97,7 @@ case "$with_gcc" in
                 cd $GCCROOT/obj/
             fi
             cd ../..
-            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
+            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage0/$(basename ${SCRIPT_NAME})"
         fi
         GCC_CFLAGS="-I'${pkg_install_dir}/include'"
         GCC_LDFLAGS="-L'${pkg_install_dir}/lib64' -L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib64' -Wl,-rpath='${pkg_install_dir}/lib64'"

tools/toolchain/scripts/stage0/install_stage0.sh

@@ -0,0 +1,7 @@
+#!/bin/bash -e
+
+./scripts/stage0/install_gcc.sh
+./scripts/stage0/setup_buildtools.sh
+./scripts/stage0/install_cmake.sh
+
+#EOF

tools/toolchain/scripts/setup_buildtools.sh → tools/toolchain/scripts/stage0/setup_buildtools.sh

@@ -1,7 +1,7 @@
 #!/bin/bash -e
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "${SCRIPT_NAME}")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "${SCRIPT_NAME}")/.." && pwd -P)"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh

tools/toolchain/scripts/install_intelmpi.sh → tools/toolchain/scripts/stage1/install_intelmpi.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh

tools/toolchain/scripts/install_mpich.sh → tools/toolchain/scripts/stage1/install_mpich.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 mpich_ver="3.3.2"
 mpich_sha256="4bfaf8837a54771d3e4922c84071ef80ffebddbb6971a006038d91ee7ef959b9"
@@ -49,7 +49,7 @@ case "$with_mpich" in
             make -j $NPROCS > make.log 2>&1
             make install > install.log 2>&1
             cd ..
-            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
+            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage1/$(basename ${SCRIPT_NAME})"
         fi
         MPICH_CFLAGS="-I'${pkg_install_dir}/include'"
         MPICH_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"

tools/toolchain/scripts/install_openmpi.sh → tools/toolchain/scripts/stage1/install_openmpi.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 openmpi_ver="4.0.5"
 openmpi_sha256="572e777441fd47d7f06f1b8a166e7f44b8ea01b8b2e79d1e299d509725d1bd05"
@@ -54,7 +54,7 @@ case "$with_openmpi" in
             make -j $NPROCS > make.log 2>&1
             make -j $NPROCS install > install.log 2>&1
             cd ..
-            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
+            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage1/$(basename ${SCRIPT_NAME})"
         fi
         OPENMPI_CFLAGS="-I'${pkg_install_dir}/include'"
         OPENMPI_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"

tools/toolchain/scripts/stage1/install_stage1.sh

@@ -0,0 +1,8 @@
+#!/bin/bash -e
+
+./scripts/stage1/install_mpich.sh
+./scripts/stage1/install_openmpi.sh
+./scripts/stage1/install_intelmpi.sh
+./scripts/stage1/install_valgrind.sh
+
+#EOF

tools/toolchain/scripts/install_valgrind.sh → tools/toolchain/scripts/stage1/install_valgrind.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 valgrind_ver="3.16.1"
 valgrind_sha256="c91f3a2f7b02db0f3bc99479861656154d241d2fdb265614ba918cc6720a33ca"
@@ -37,7 +37,7 @@ case "$with_valgrind" in
             make -j $NPROCS > make.log 2>&1
             make -j $NPROCS install > install.log 2>&1
             cd ..
-            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
+            write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage1/$(basename ${SCRIPT_NAME})"
         fi
         ;;
     __SYSTEM__)

tools/toolchain/scripts/install_acml.sh → tools/toolchain/scripts/stage2/install_acml.sh

@@ -1,6 +1,6 @@
 #!/bin/bash -e
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh