Toolchain 202402

toolchain/README.md

@@ -1,5 +1,5 @@
 # The ABACUS Toolchain
-Version 2024.1
+Version 2024.2
 
 ## Author
 [QuantumMisaka](https://github.com/QuantumMisaka) 
@@ -19,7 +19,7 @@ and give setup files that you can use to compile ABACUS.
 ## Todo
 
 - [x] `gnu-openblas` toolchain support for `openmpi` and `mpich`.
-- [x] `intel-mkl-mpi` toolchain support using `icc` or `icx`. (`icx` version of ABACUS have some problem now, please be cautious)
+- [x] `intel-mkl-mpi` toolchain support using `icc`/`icpc`/`ifort` or `icx`/`icpx`/`ifort`. (`icx` as default, but will have problem for ELPA in AMD machine, one can specify `--with-intel-classic=yes` to use `icc`), 
 - [x] `intel-mkl-mpich` toolchain support.
 - [x] Automatic installation of [CEREAL](https://github.com/USCiLab/cereal) and [LIBNPY](https://github.com/llohse/libnpy) (by github.com)
 - [x] Support for [LibRI](https://github.com/abacusmodeling/LibRI) by submodule or automatic installation from github.com (but installed LibRI via `wget` seems to have some problem, please be cautious)
@@ -82,7 +82,7 @@ wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v2 -O abacus-deps-v2.zip
 If one want to install ABACUS by toolchain OFFLINE, 
 one can manually download all the packages from [cp2k-static/download](https://www.cp2k.org/static/downloads) or official website
 and put them in *build* directory by formatted name
-like *fftw-3.3.10.tar.gz*, or *openmpi-4.1.5.tar.gz*, 
+like *fftw-3.3.10.tar.gz*, or *openmpi-5.0.3.tar.gz*, 
 then run this toolchain. 
 All package will be detected and installed automatically. 
 Also, one can install parts of packages OFFLINE and parts of packages ONLINE
@@ -97,14 +97,14 @@ just by using this toolchain
 
 The needed dependencies version default:
 - `cmake` 3.28.1
-- `gcc` 13.2.0 (which will always NOT be installed, But use system)
-- `OpenMPI` 5.0.0
+- `gcc` 14.1.0 (which will always NOT be installed, But use system)
+- `OpenMPI` 5.0.3
 - `MPICH` 4.1.2
-- `OpenBLAS` 0.3.25 (Intel toolchain need `get_vars.sh` tool from it)
+- `OpenBLAS` 0.3.27 (Intel toolchain need `get_vars.sh` tool from it)
 - `ScaLAPACK` 2.2.1
 - `FFTW` 3.3.10
 - `LibXC` 6.2.2
-- `ELPA` 2023.05.001
+- `ELPA` 2024.03.001
 - `CEREAL` 1.3.2
 - `RapidJSON` 1.1.0
 And Intel-oneAPI need user or server manager to manually install from Intel.

toolchain/build_abacus_gnu.sh

@@ -22,9 +22,9 @@ BUILD_DIR=build_abacus_gnu
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-LAPACK=$INSTALL_DIR/openblas-0.3.25/lib
+LAPACK=$INSTALL_DIR/openblas-0.3.27/lib
 SCALAPACK=$INSTALL_DIR/scalapack-2.2.1/lib
-ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu
+ELPA=$INSTALL_DIR/elpa-2024.03.001/cpu
 FFTW3=$INSTALL_DIR/fftw-3.3.10
 CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal
 LIBXC=$INSTALL_DIR/libxc-6.2.2
@@ -47,6 +47,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
         -DENABLE_LIBXC=ON \
         -DUSE_OPENMP=ON \
         -DUSE_ELPA=ON \
+        -DENABLE_RAPIDJSON=ON \
 #         -DENABLE_DEEPKS=1 \
 #         -DTorch_DIR=$LIBTORCH \
 #         -Dlibnpy_INCLUDE_DIR=$LIBNPY \
@@ -55,7 +56,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -DLIBCOMM_DIR=$LIBCOMM \
 # 	      -DDeePMD_DIR=$DEEPMD \
 # 	      -DTensorFlow_DIR=$DEEPMD \
-#         -DENABLE_RAPIDJSON=ON \
+
 
 # # add mkl env for libtorch to link
 # if one want to install libtorch, mkl should be load in build process

toolchain/build_abacus_intel-mpich.sh

@@ -23,7 +23,7 @@ BUILD_DIR=build_abacus_intel-mpich
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu
+ELPA=$INSTALL_DIR/elpa-2024.03.001/cpu
 CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal
 LIBXC=$INSTALL_DIR/libxc-6.2.2
 # LIBTORCH=$INSTALL_DIR/libtorch-2.0.1/share/cmake/Torch
@@ -43,15 +43,16 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
         -DENABLE_LIBXC=ON \
         -DUSE_OPENMP=ON \
         -DUSE_ELPA=ON \
-        # -DENABLE_DEEPKS=1 \
-        # -DTorch_DIR=$LIBTORCH \
-        # -Dlibnpy_INCLUDE_DIR=$LIBNPY \
-        # -DENABLE_LIBRI=ON \
-        # -DLIBRI_DIR=$LIBRI \
-        # -DLIBCOMM_DIR=$LIBCOMM \
-	    # -DDeePMD_DIR=$DEEPMD \
-	    # -DTensorFlow_DIR=$DEEPMD \
-#         -DENABLE_RAPIDJSON=ON \
+        -DENABLE_RAPIDJSON=ON \
+#       -DENABLE_DEEPKS=1 \
+#       -DTorch_DIR=$LIBTORCH \
+#       -Dlibnpy_INCLUDE_DIR=$LIBNPY \
+#       -DENABLE_LIBRI=ON \
+#       -DLIBRI_DIR=$LIBRI \
+#       -DLIBCOMM_DIR=$LIBCOMM \
+#       -DDeePMD_DIR=$DEEPMD \
+#       -DTensorFlow_DIR=$DEEPMD \
+
 
 # if one want's to include deepmd, your gcc version should be >= 11.3.0
 

toolchain/build_abacus_intel.sh

@@ -23,7 +23,7 @@ BUILD_DIR=build_abacus_intel
 rm -rf $BUILD_DIR
 
 PREFIX=$ABACUS_DIR
-ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu
+ELPA=$INSTALL_DIR/elpa-2024.03.001/cpu
 CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal
 LIBXC=$INSTALL_DIR/libxc-6.2.2
 # LIBTORCH=$INSTALL_DIR/libtorch-2.0.1/share/cmake/Torch
@@ -44,6 +44,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
         -DENABLE_LIBXC=ON \
         -DUSE_OPENMP=ON \
         -DUSE_ELPA=ON \
+        -DENABLE_RAPIDJSON=ON \
 #         -DENABLE_DEEPKS=1 \
 #         -DTorch_DIR=$LIBTORCH \
 #         -Dlibnpy_INCLUDE_DIR=$LIBNPY \
@@ -52,7 +53,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -DLIBCOMM_DIR=$LIBCOMM \
 # 	      -DDeePMD_DIR=$DEEPMD \
 # 	      -DTensorFlow_DIR=$DEEPMD \
-#         -DENABLE_RAPIDJSON=ON \
+
 
 cmake --build $BUILD_DIR -j `nproc` 
 cmake --install $BUILD_DIR 2>/dev/null

toolchain/install_abacus_toolchain.sh

@@ -171,8 +171,6 @@ The --with-PKG options follow the rules:
                           Default = install
   --with-fftw             FFTW3, library for fast fourier transform
                           Default = install
-  --with-acml             AMD core maths library, which provides LAPACK and BLAS
-                          Default = system
   --with-mkl              Intel Math Kernel Library, which provides LAPACK, and BLAS.
                           If MKL's FFTW3 interface is suitable (no FFTW-MPI support),
                           it replaces the FFTW library. If the ScaLAPACK component is

toolchain/scripts/VERSION

@@ -1,2 +1,2 @@
 # version file to force a rebuild of the entire toolchain
-VERSION="2024.1"
+VERSION="2024.2"

toolchain/scripts/get_openblas_arch.sh

@@ -3,13 +3,13 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2024-0219
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
 
-openblas_ver="0.3.25" # Keep in sync with install_openblas.sh
-openblas_sha256="4c25cb30c4bb23eddca05d7d0a85997b8db6144f5464ba7f8c09ce91e2f35543"
+openblas_ver="0.3.27" # Keep in sync with install_openblas.sh
+openblas_sha256="aa2d68b1564fe2b13bc292672608e9cdeeeb6dc34995512e65c3b10f4599e897"
 openblas_pkg="OpenBLAS-${openblas_ver}.tar.gz"
 
 source "${SCRIPT_DIR}"/common_vars.sh

toolchain/scripts/stage0/install_cmake.sh

@@ -3,7 +3,7 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2024-0219
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
@@ -21,13 +21,13 @@ cd "${BUILDDIR}"
 case "${with_cmake}" in
   __INSTALL__)
     echo "==================== Installing CMake ===================="
-    cmake_ver="3.28.1"
+    cmake_ver="3.30.0"
     if [ "${OPENBLAS_ARCH}" = "arm64" ]; then
       cmake_arch="linux-aarch64"
-      cmake_sha256="4ecba78ef9499a973d012a83feab5f888e86fc5388e9a768037ab4f7232cab16"
+      cmake_sha256="daa89552fd9102fb70399b31b5605c4f61125023bbbed947757a7b53ce36c4d0"
     elif [ "${OPENBLAS_ARCH}" = "x86_64" ]; then
       cmake_arch="linux-x86_64"
-      cmake_sha256="ada6a46be9da5f8cbeb00b9523ffe45ee6b36172eb81aaa5bdc6a2a8231b677c"
+      cmake_sha256="1a5969fe81fea6e5220d053d9d3e3754cbc85be07d2d428bebdcfe87137971a9"
     else
       report_error ${LINENO} \
         "cmake installation for ARCH=${ARCH} is not supported. You can try to use the system installation using the flag --with-cmake=system instead."
@@ -67,7 +67,7 @@ if [ "${with_cmake}" != "__DONTUSE__" ]; then
   if [ "${with_cmake}" != "__SYSTEM__" ]; then
     cat << EOF > "${BUILDDIR}/setup_cmake"
 prepend_path PATH "${pkg_install_dir}/bin"
-export PATH="${pkg_install_dir}/bin:":\${PATH}
+export PATH="${pkg_install_dir}/bin":\${PATH}
 EOF
     cat "${BUILDDIR}/setup_cmake" >> $SETUPFILE
   fi

toolchain/scripts/stage0/install_gcc.sh

@@ -3,13 +3,16 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2023-1111
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
-
+# gcc 13 is good
 gcc_ver="13.2.0"
 gcc_sha256="8cb4be3796651976f94b9356fa08d833524f62420d6292c5033a9a26af315078"
+# use gcc 14 with caution
+#gcc_ver="14.1.0"
+#gcc_sha256="a0be066c02775002a0fa65ad3c65fb56a8bfd923d072a26ed148c0439ecdb68f"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
@@ -61,7 +64,7 @@ case "${with_gcc}" in
       # TODO: Unfortunately, we can not simply use --disable-shared, because
       # it would break OpenBLAS build and probably others too.
       COMMON_FLAGS="-O2 -fPIC -fno-omit-frame-pointer -fopenmp -g"
-      CFLAGS="${COMMON_FLAGS} -std=gnu99"
+      CFLAGS="${COMMON_FLAGS}"
       CXXFLAGS="${CFLAGS}"
       FCFLAGS="${COMMON_FLAGS} -fbacktrace"
       ${GCCROOT}/configure --prefix="${pkg_install_dir}" \

toolchain/scripts/stage0/install_intel.sh

@@ -3,7 +3,7 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2023-0901
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=${0}
 SCRIPT_DIR="$(cd "$(dirname "${SCRIPT_NAME}")/.." && pwd -P)"
@@ -56,10 +56,10 @@ case "${with_intel}" in
       check_command ${pkg_install_dir}/bin/icpc "intel" && CXX="${pkg_install_dir}/bin/icpc" || exit 1
       check_command ${pkg_install_dir}/bin/ifort "intel" && FC="${pkg_install_dir}/bin/ifort" || exit 1
     else
-    # abacus do not need icx, the key is mkl
       check_command ${pkg_install_dir}/bin/icx "intel" && CC="${pkg_install_dir}/bin/icx" || exit 1
       check_command ${pkg_install_dir}/bin/icpx "intel" && CXX="${pkg_install_dir}/bin/icpx" || exit 1
       check_command ${pkg_install_dir}/bin/ifort "intel" && FC="${pkg_install_dir}/bin/ifort" || exit 1
+      # is ifx needed ?
     fi
     F90="${FC}"
     F77="${FC}"

toolchain/scripts/stage1/install_openmpi.sh

@@ -3,13 +3,13 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2024-0219
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-openmpi_ver="5.0.0"
-openmpi_sha256="9d845ca94bc1aeb445f83d98d238cd08f6ec7ad0f73b0f79ec1668dbfdacd613"
+openmpi_ver="5.0.3"
+openmpi_sha256="990582f206b3ab32e938aa31bbf07c639368e4405dca196fabe7f0f76eeda90b"
 openmpi_pkg="openmpi-${openmpi_ver}.tar.bz2"
 
 source "${SCRIPT_DIR}"/common_vars.sh

toolchain/scripts/stage2/install_mathlibs.sh

@@ -3,7 +3,7 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2023-0901
+# Last Update in 2024-0810
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
@@ -25,10 +25,6 @@ case "$MATH_MODE" in
     "${SCRIPTDIR}"/stage2/install_mkl.sh "${with_mkl}"
     load "${BUILDDIR}/setup_mkl"
     ;;
-  acml)
-    "${SCRIPTDIR}"/stage2/install_acml.sh "${with_acml}"
-    load "${BUILDDIR}/setup_acml"
-    ;;
   openblas)
     "${SCRIPTDIR}"/stage2/install_openblas.sh "${with_openblas}"
     load "${BUILDDIR}/setup_openblas"

toolchain/scripts/stage2/install_openblas.sh

@@ -3,13 +3,13 @@
 # TODO: Review and if possible fix shellcheck errors.
 # shellcheck disable=all
 
-# Last Update in 2023-1111
+# Last Update in 2024-0811
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-openblas_ver="0.3.25" # Keep in sync with get_openblas_arch.sh
-openblas_sha256="4c25cb30c4bb23eddca05d7d0a85997b8db6144f5464ba7f8c09ce91e2f35543"
+openblas_ver="0.3.27" # Keep in sync with get_openblas_arch.sh
+openblas_sha256="aa2d68b1564fe2b13bc292672608e9cdeeeb6dc34995512e65c3b10f4599e897"
 openblas_pkg="OpenBLAS-${openblas_ver}.tar.gz"
 
 source "${SCRIPT_DIR}"/common_vars.sh