From e9b4b6938a78b4dde1a60a59ce19eb7d6280adcd Mon Sep 17 00:00:00 2001 From: Synge Todo Date: Sat, 27 Jan 2024 11:15:29 +0900 Subject: [PATCH 1/5] [alpscore] workaround for hdf5 1.14.3 --- apps/alpscore/patch/alpscore-2.3.1.patch | 14 ++++++++++++++ apps/alpscore/version.sh | 2 +- 2 files changed, 15 insertions(+), 1 deletion(-) create mode 100644 apps/alpscore/patch/alpscore-2.3.1.patch diff --git a/apps/alpscore/patch/alpscore-2.3.1.patch b/apps/alpscore/patch/alpscore-2.3.1.patch new file mode 100644 index 00000000..78a4f890 --- /dev/null +++ b/apps/alpscore/patch/alpscore-2.3.1.patch @@ -0,0 +1,14 @@ +diff -urN ALPSCore-2.3.1.orig/common/cmake/ALPSCommonModuleDefinitions.cmake ALPSCore-2.3.1/common/cmake/ALPSCommonModuleDefinitions.cmake +--- ALPSCore-2.3.1.orig/common/cmake/ALPSCommonModuleDefinitions.cmake 2023-09-16 04:45:38 ++++ ALPSCore-2.3.1/common/cmake/ALPSCommonModuleDefinitions.cmake 2024-01-27 11:10:57 +@@ -163,8 +163,8 @@ + if (ALPS_BUILD_SHARED) + set(HDF5_USE_STATIC_LIBRARIES OFF) + endif() +- set(HDF5_NO_FIND_PACKAGE_CONFIG_FILE TRUE) +- find_package (HDF5 1.10.2 REQUIRED) ++ # set(HDF5_NO_FIND_PACKAGE_CONFIG_FILE TRUE) ++ find_package (HDF5 REQUIRED) + message(STATUS "HDF5 includes: ${HDF5_INCLUDE_DIRS}" ) + message(STATUS "HDF5 libs: ${HDF5_LIBRARIES}" ) + message(STATUS "HDF5 version: ${HDF5_VERSION}" ) diff --git a/apps/alpscore/version.sh b/apps/alpscore/version.sh index 114ac7ee..4c9e8764 100644 --- a/apps/alpscore/version.sh +++ b/apps/alpscore/version.sh @@ -1,5 +1,5 @@ ALPSCORE_VERSION="2.3.1" -ALPSCORE_MA_REVISION=1 +ALPSCORE_MA_REVISION=2 __NAME__=alpscore __VERSION__=${ALPSCORE_VERSION} From beaabcb376d2f6940ca33bfc4b6dd9428c461b28 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Thu, 1 Feb 2024 17:14:42 +0900 Subject: [PATCH 2/5] salmon --- apps/salmon/config.txt | 10 +++ apps/salmon/config/arm-sve/preprocess.sh | 5 ++ .../salmon/config/arm-thunderx2/preprocess.sh | 5 ++ apps/salmon/config/default/build.sh | 2 + apps/salmon/config/default/install.sh | 3 + apps/salmon/config/default/preprocess.sh | 2 + .../config/fujitsu-a64fx-ea/preprocess.sh | 5 ++ .../salmon/config/fujitsu-fx100/preprocess.sh | 5 ++ apps/salmon/config/intel-avx/preprocess.sh | 5 ++ .../config/intel-avx2-epyc/preprocess.sh | 5 ++ apps/salmon/config/intel-avx2/preprocess.sh | 5 ++ apps/salmon/config/intel-avx512/preprocess.sh | 5 ++ apps/salmon/config/intel-knl/preprocess.sh | 5 ++ .../config/nvhpc-openacc-cuda/preprocess.sh | 5 ++ .../salmon/config/nvhpc-openacc/preprocess.sh | 5 ++ apps/salmon/config/nvhpc-openmp/preprocess.sh | 5 ++ .../config/ohtaka-intel-openmpi/preprocess.sh | 32 ++++++++ apps/salmon/download.sh | 13 ++++ apps/salmon/install.sh | 77 +++++++++++++++++++ apps/salmon/link.sh | 12 +++ apps/salmon/setup.sh | 22 ++++++ apps/salmon/version.sh | 6 ++ 22 files changed, 239 insertions(+) create mode 100644 apps/salmon/config.txt create mode 100644 apps/salmon/config/arm-sve/preprocess.sh create mode 100644 apps/salmon/config/arm-thunderx2/preprocess.sh create mode 100644 apps/salmon/config/default/build.sh create mode 100644 apps/salmon/config/default/install.sh create mode 100644 apps/salmon/config/default/preprocess.sh create mode 100644 apps/salmon/config/fujitsu-a64fx-ea/preprocess.sh create mode 100644 apps/salmon/config/fujitsu-fx100/preprocess.sh create mode 100644 apps/salmon/config/intel-avx/preprocess.sh create mode 100644 apps/salmon/config/intel-avx2-epyc/preprocess.sh create mode 100644 apps/salmon/config/intel-avx2/preprocess.sh create mode 100644 apps/salmon/config/intel-avx512/preprocess.sh create mode 100644 apps/salmon/config/intel-knl/preprocess.sh create mode 100644 apps/salmon/config/nvhpc-openacc-cuda/preprocess.sh create mode 100644 apps/salmon/config/nvhpc-openacc/preprocess.sh create mode 100644 apps/salmon/config/nvhpc-openmp/preprocess.sh create mode 100644 apps/salmon/config/ohtaka-intel-openmpi/preprocess.sh create mode 100644 apps/salmon/download.sh create mode 100644 apps/salmon/install.sh create mode 100644 apps/salmon/link.sh create mode 100644 apps/salmon/setup.sh create mode 100644 apps/salmon/version.sh diff --git a/apps/salmon/config.txt b/apps/salmon/config.txt new file mode 100644 index 00000000..93b9348c --- /dev/null +++ b/apps/salmon/config.txt @@ -0,0 +1,10 @@ +# configurable variables (e.g. compiler) + +# use default if not defined +export CMAKE="cmake" +export ISSP_UCOUNT="/home/issp/materiapps/bin/issp-ucount" +export MAKE_J="-j1" +export MA_EXTRA_FLAGS="" + +# export explicitly if defined +test -n "" && export CXX="" diff --git a/apps/salmon/config/arm-sve/preprocess.sh b/apps/salmon/config/arm-sve/preprocess.sh new file mode 100644 index 00000000..615b5942 --- /dev/null +++ b/apps/salmon/config/arm-sve/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=arm-sve --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/arm-thunderx2/preprocess.sh b/apps/salmon/config/arm-thunderx2/preprocess.sh new file mode 100644 index 00000000..ce3cef7e --- /dev/null +++ b/apps/salmon/config/arm-thunderx2/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=arm-thunderx2 --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/default/build.sh b/apps/salmon/config/default/build.sh new file mode 100644 index 00000000..bc0d080f --- /dev/null +++ b/apps/salmon/config/default/build.sh @@ -0,0 +1,2 @@ +cd build +make ${MAKE_J} diff --git a/apps/salmon/config/default/install.sh b/apps/salmon/config/default/install.sh new file mode 100644 index 00000000..8de31eac --- /dev/null +++ b/apps/salmon/config/default/install.sh @@ -0,0 +1,3 @@ +cd build +make install +cp -r ../samples ${PREFIX} diff --git a/apps/salmon/config/default/preprocess.sh b/apps/salmon/config/default/preprocess.sh new file mode 100644 index 00000000..5961e76e --- /dev/null +++ b/apps/salmon/config/default/preprocess.sh @@ -0,0 +1,2 @@ +echo "default setting is not available" +exit 1 diff --git a/apps/salmon/config/fujitsu-a64fx-ea/preprocess.sh b/apps/salmon/config/fujitsu-a64fx-ea/preprocess.sh new file mode 100644 index 00000000..7cdcc090 --- /dev/null +++ b/apps/salmon/config/fujitsu-a64fx-ea/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=fujitsu-a64fx-ea --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/fujitsu-fx100/preprocess.sh b/apps/salmon/config/fujitsu-fx100/preprocess.sh new file mode 100644 index 00000000..cda56e92 --- /dev/null +++ b/apps/salmon/config/fujitsu-fx100/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=fujitsu-fx100 --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/intel-avx/preprocess.sh b/apps/salmon/config/intel-avx/preprocess.sh new file mode 100644 index 00000000..57640296 --- /dev/null +++ b/apps/salmon/config/intel-avx/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=intel-avx --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/intel-avx2-epyc/preprocess.sh b/apps/salmon/config/intel-avx2-epyc/preprocess.sh new file mode 100644 index 00000000..46073c10 --- /dev/null +++ b/apps/salmon/config/intel-avx2-epyc/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=intel-avx2-epyc --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/intel-avx2/preprocess.sh b/apps/salmon/config/intel-avx2/preprocess.sh new file mode 100644 index 00000000..83b5654f --- /dev/null +++ b/apps/salmon/config/intel-avx2/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=intel-avx2 --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/intel-avx512/preprocess.sh b/apps/salmon/config/intel-avx512/preprocess.sh new file mode 100644 index 00000000..57b1ab24 --- /dev/null +++ b/apps/salmon/config/intel-avx512/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=intel-avx512 --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/intel-knl/preprocess.sh b/apps/salmon/config/intel-knl/preprocess.sh new file mode 100644 index 00000000..23d89e71 --- /dev/null +++ b/apps/salmon/config/intel-knl/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=intel-knl --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/nvhpc-openacc-cuda/preprocess.sh b/apps/salmon/config/nvhpc-openacc-cuda/preprocess.sh new file mode 100644 index 00000000..685c0575 --- /dev/null +++ b/apps/salmon/config/nvhpc-openacc-cuda/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=nvhpc-openacc-cuda --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/nvhpc-openacc/preprocess.sh b/apps/salmon/config/nvhpc-openacc/preprocess.sh new file mode 100644 index 00000000..c1501d38 --- /dev/null +++ b/apps/salmon/config/nvhpc-openacc/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=nvhpc-openacc --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/nvhpc-openmp/preprocess.sh b/apps/salmon/config/nvhpc-openmp/preprocess.sh new file mode 100644 index 00000000..9f43f4a7 --- /dev/null +++ b/apps/salmon/config/nvhpc-openmp/preprocess.sh @@ -0,0 +1,5 @@ +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=nvhpc-openmp --prefix=${PREFIX} --verbose diff --git a/apps/salmon/config/ohtaka-intel-openmpi/preprocess.sh b/apps/salmon/config/ohtaka-intel-openmpi/preprocess.sh new file mode 100644 index 00000000..447a9931 --- /dev/null +++ b/apps/salmon/config/ohtaka-intel-openmpi/preprocess.sh @@ -0,0 +1,32 @@ +cat << EOF > platforms/ohtaka-openmpi.cmake +### Intel Compiler for Haswell, Broadwell... +set(ARCH_FLAGS "-march=core-avx2") +set(OPENMP_FLAGS "-qopenmp") +set(LAPACK_VENDOR_FLAGS "-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm") +set(ScaLAPACK_VENDOR_FLAGS "-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liopm5 -lpthread -lm") +set(Fortran_PP_FLAGS "-fpp") + +set(CMAKE_Fortran_COMPILER "mpif90") +set(CMAKE_C_COMPILER "mpicc") + +set(General_Fortran_FLAGS "-nogen-interface -std03 -warn all -diag-disable 6477,7025 -ansi-alias -fno-alias -qoverride-limits") +set(General_C_FLAGS "-Wall -restrict -ansi-alias -fno-alias") +set(CMAKE_Fortran_FLAGS_DEBUG "-O2 -g ${General_Fortran_FLAGS}") +set(CMAKE_C_FLAGS_DEBUG "-O2 -g ${General_C_FLAGS}") +set(CMAKE_Fortran_FLAGS_RELEASE "-O3 ${General_Fortran_FLAGS}") +set(CMAKE_C_FLAGS_RELEASE "-O3 ${General_C_FLAGS}") + +set(USE_MPI_DEFAULT ON) + +######## +# CMake Platform-specific variables +######## +set(CMAKE_SYSTEM_NAME "Linux" CACHE STRING "ISSP Supercomputer Ohtaka") +set(CMAKE_SYSTEM_PROCESSOR "avx2") +EOF + +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=ohtaka-openmpi --prefix=${PREFIX} --verbose diff --git a/apps/salmon/download.sh b/apps/salmon/download.sh new file mode 100644 index 00000000..d5df1f0b --- /dev/null +++ b/apps/salmon/download.sh @@ -0,0 +1,13 @@ +#!/bin/sh + +SCRIPT_DIR=$(cd "$(dirname $0)"; pwd) +. $SCRIPT_DIR/../../scripts/util.sh +. $SCRIPT_DIR/version.sh +set_prefix + +URL=http://salmon-tddft.jp/download/SALMON-v.${__VERSION__}.tar.gz +ARCHIVE=${SOURCE_DIR}/${__NAME__}-${__VERSION__}.tar.gz + +if [ -f $ARCHIVE ]; then :; else + check wget $URL -O $ARCHIVE +fi diff --git a/apps/salmon/install.sh b/apps/salmon/install.sh new file mode 100644 index 00000000..7e2143d8 --- /dev/null +++ b/apps/salmon/install.sh @@ -0,0 +1,77 @@ +#!/bin/sh +cat << EOF > config.txt +# configurable variables (e.g. compiler) + +# use default if not defined +export CMAKE="${CMAKE:-cmake}" +export ISSP_UCOUNT="${ISSP_UCOUNT:-/home/issp/materiapps/bin/issp-ucount}" +export MAKE_J="${MAKE_J:-"-j1"}" +export MA_EXTRA_FLAGS="${MA_EXTRA_FLAGS:-}" + +# export explicitly if defined +test -n "${CXX+defined}" && export CXX="$CXX" +EOF +. ./config.txt + +set -e + +XTRACED=$(set -o | awk '/xtrace/{ print $2 }') +if [ "$XTRACED" = "on" ]; then + SHFLAG="-x" +fi + +mode=${1:-default} +SCRIPT_DIR=$(cd "$(dirname $0)"; pwd) +CONFIG_DIR=$SCRIPT_DIR/config/$mode +if [ ! -d $CONFIG_DIR ]; then + echo "Error: unknown mode: $mode" + echo "Available list:" + ls -1 $SCRIPT_DIR/config + exit 127 +fi +DEFAULT_CONFIG_DIR=$SCRIPT_DIR/config/default + +export UTIL_SH=$SCRIPT_DIR/../../scripts/util.sh +. $UTIL_SH +. $SCRIPT_DIR/version.sh +set_prefix + +. ${MA_ROOT}/env.sh +export PREFIX="${MA_ROOT}/${__NAME__}/${__NAME__}-${__VERSION__}-${__MA_REVISION__}" +if [ -d $PREFIX ]; then + echo "Error: $PREFIX exists" + exit 127 +fi +export LOG=${BUILD_DIR}/${__NAME__}-${__VERSION__}-${__MA_REVISION__}.log +mv config.txt $LOG +echo "mode = $mode" | tee -a $LOG + +rm -rf ${BUILD_DIR}/${__NAME__}-${__VERSION__} +pipefail check sh $SHFLAG ${SCRIPT_DIR}/setup.sh \| tee -a $LOG +cd ${BUILD_DIR}/${__NAME__}-${__VERSION__} +start_info | tee -a $LOG + +for process in preprocess build install postprocess; do + if [ -f $CONFIG_DIR/${process}.sh ]; then + echo "[${process}]" | tee -a $LOG + pipefail check sh $SHFLAG $CONFIG_DIR/${process}.sh \| tee -a $LOG + elif [ -f $DEFAULT_CONFIG_DIR/${process}.sh ]; then + echo "[${process}]" | tee -a $LOG + pipefail check sh $SHFLAG $DEFAULT_CONFIG_DIR/${process}.sh \| tee -a $LOG + fi +done + +finish_info | tee -a $LOG + +ROOTNAME=$(toupper ${__NAME__})_ROOT + +cat << EOF > ${BUILD_DIR}/${__NAME__}vars.sh +# ${__NAME__} $(basename $0 .sh) ${__VERSION__} ${__MA_REVISION__} $(date +%Y%m%d-%H%M%S) +. ${MA_ROOT}/env.sh +export ${ROOTNAME}=$PREFIX +export PATH=\${${ROOTNAME}}/bin:\$PATH +EOF +VARS_SH=${MA_ROOT}/${__NAME__}/${__NAME__}vars-${__VERSION__}-${__MA_REVISION__}.sh +rm -f $VARS_SH +cp -f ${BUILD_DIR}/${__NAME__}vars.sh $VARS_SH +cp -f $LOG ${MA_ROOT}/${__NAME__}/ diff --git a/apps/salmon/link.sh b/apps/salmon/link.sh new file mode 100644 index 00000000..c58d3e2e --- /dev/null +++ b/apps/salmon/link.sh @@ -0,0 +1,12 @@ +#!/bin/sh + +SCRIPT_DIR=$(cd "$(dirname $0)"; pwd) +. $SCRIPT_DIR/../../scripts/util.sh +. $SCRIPT_DIR/version.sh +set_prefix + +. $MA_ROOT/env.sh + +VARS_SH=$MA_ROOT/${__NAME__}/${__NAME__}vars-$__VERSION__-$__MA_REVISION__.sh +rm -f $MA_ROOT/${__NAME__}/${__NAME__}vars.sh +ln -s $VARS_SH $MA_ROOT/${__NAME__}/${__NAME__}vars.sh diff --git a/apps/salmon/setup.sh b/apps/salmon/setup.sh new file mode 100644 index 00000000..368b338c --- /dev/null +++ b/apps/salmon/setup.sh @@ -0,0 +1,22 @@ +#!/bin/sh + +ROOT_FILE=README.md + +SCRIPT_DIR=$(cd "$(dirname $0)"; pwd) +. $SCRIPT_DIR/../../scripts/util.sh +. $SCRIPT_DIR/version.sh +set_prefix +sh ${SCRIPT_DIR}/download.sh + +NV=${__NAME__}-${__VERSION__} +cd $BUILD_DIR +if [ -d $NV ]; then :; else + check mkdir -p $NV + tarfile=$SOURCE_DIR/${NV}.tar.gz + sc=`calc_strip_components $tarfile $ROOT_FILE` + check tar zxf $tarfile -C $NV --strip-components=$sc + cd $NV + if [ -f $SCRIPT_DIR/patch/${NV}.patch ]; then + patch -p1 < $SCRIPT_DIR/patch/${NV}.patch + fi +fi diff --git a/apps/salmon/version.sh b/apps/salmon/version.sh new file mode 100644 index 00000000..605e6653 --- /dev/null +++ b/apps/salmon/version.sh @@ -0,0 +1,6 @@ +SALMON_VERSION="2.2.0" +SALMON_MA_REVISION="0" + +__NAME__=salmon +__VERSION__=${SALMON_VERSION} +__MA_REVISION__=${SALMON_MA_REVISION} From 2eb93ebce21b3e1941f45e7e0cde406809758935 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Tue, 6 Feb 2024 21:41:43 +0900 Subject: [PATCH 3/5] salmon for kugui --- apps/salmon/config.txt | 10 ------ .../config/kugui-prgenv-intel/preprocess.sh | 32 +++++++++++++++++++ 2 files changed, 32 insertions(+), 10 deletions(-) delete mode 100644 apps/salmon/config.txt create mode 100644 apps/salmon/config/kugui-prgenv-intel/preprocess.sh diff --git a/apps/salmon/config.txt b/apps/salmon/config.txt deleted file mode 100644 index 93b9348c..00000000 --- a/apps/salmon/config.txt +++ /dev/null @@ -1,10 +0,0 @@ -# configurable variables (e.g. compiler) - -# use default if not defined -export CMAKE="cmake" -export ISSP_UCOUNT="/home/issp/materiapps/bin/issp-ucount" -export MAKE_J="-j1" -export MA_EXTRA_FLAGS="" - -# export explicitly if defined -test -n "" && export CXX="" diff --git a/apps/salmon/config/kugui-prgenv-intel/preprocess.sh b/apps/salmon/config/kugui-prgenv-intel/preprocess.sh new file mode 100644 index 00000000..08b54b0c --- /dev/null +++ b/apps/salmon/config/kugui-prgenv-intel/preprocess.sh @@ -0,0 +1,32 @@ +cat << EOF > platforms/kugui-prgenv-intel.cmake +### Intel Compiler for Haswell, Broadwell... +set(ARCH_FLAGS "-march=core-avx2") +set(OPENMP_FLAGS "-qopenmp") +set(LAPACK_VENDOR_FLAGS "-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm") +set(ScaLAPACK_VENDOR_FLAGS "-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liopm5 -lpthread -lm") +set(Fortran_PP_FLAGS "-fpp") + +set(CMAKE_Fortran_COMPILER "ftn") +set(CMAKE_C_COMPILER "cc") + +set(General_Fortran_FLAGS "-nogen-interface -std03 -warn all -diag-disable 6477,7025 -ansi-alias -fno-alias -qoverride-limits") +set(General_C_FLAGS "-Wall -restrict -ansi-alias -fno-alias") +set(CMAKE_Fortran_FLAGS_DEBUG "-O2 -g ${General_Fortran_FLAGS}") +set(CMAKE_C_FLAGS_DEBUG "-O2 -g ${General_C_FLAGS}") +set(CMAKE_Fortran_FLAGS_RELEASE "-O3 ${General_Fortran_FLAGS}") +set(CMAKE_C_FLAGS_RELEASE "-O3 ${General_C_FLAGS}") + +set(USE_MPI_DEFAULT ON) + +######## +# CMake Platform-specific variables +######## +set(CMAKE_SYSTEM_NAME "Linux" CACHE STRING "ISSP Supercomputer Kugui") +set(CMAKE_SYSTEM_PROCESSOR "avx2") +EOF + +rm -rf build +mkdir build +cd build + +python3 ../configure.py --arch=kugui-prgenv-intel --prefix=${PREFIX} --verbose From f4147cf378518eb98488bb153edf4575d87f2759 Mon Sep 17 00:00:00 2001 From: Yuichi Motoyama Date: Thu, 15 Feb 2024 14:27:18 +0900 Subject: [PATCH 4/5] update salmon script --- apps/salmon/config/default/postprocess.sh | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 apps/salmon/config/default/postprocess.sh diff --git a/apps/salmon/config/default/postprocess.sh b/apps/salmon/config/default/postprocess.sh new file mode 100644 index 00000000..1775413f --- /dev/null +++ b/apps/salmon/config/default/postprocess.sh @@ -0,0 +1,14 @@ +set -u + +if [ -x $ISSP_UCOUNT ]; then + cd $PREFIX/bin + for file in salmon; do + mv ${file} ${file}_nocount + cat << EOF > ${file} +#!/bin/sh +${ISSP_UCOUNT} salmon +${PREFIX}/bin/${file}_nocount \$@ +EOF + chmod +x ${file} + done +fi From 631ffc80e877a23dff91327d1f9187b3861ddeba Mon Sep 17 00:00:00 2001 From: Synge Todo Date: Sat, 17 Feb 2024 14:40:38 +0900 Subject: [PATCH 5/5] [espresso] New upstream version 7.3 --- apps/espresso/patch/espresso-7.2.patch | 78 ++++++++++++++++++++++++++ apps/espresso/patch/espresso-7.3.patch | 78 ++++++++++++++++++++++++++ apps/espresso/version.sh | 2 +- 3 files changed, 157 insertions(+), 1 deletion(-) create mode 100644 apps/espresso/patch/espresso-7.2.patch create mode 100644 apps/espresso/patch/espresso-7.3.patch diff --git a/apps/espresso/patch/espresso-7.2.patch b/apps/espresso/patch/espresso-7.2.patch new file mode 100644 index 00000000..17f7d139 --- /dev/null +++ b/apps/espresso/patch/espresso-7.2.patch @@ -0,0 +1,78 @@ +diff -urN q-e-qe-7.2.orig/CMakeLists.txt q-e-qe-7.2/CMakeLists.txt +--- q-e-qe-7.2.orig/CMakeLists.txt 2023-03-28 01:12:09 ++++ q-e-qe-7.2/CMakeLists.txt 2024-02-17 14:00:53 +@@ -500,16 +500,8 @@ + ########################################################### + # SCALAPACK + # The following targets will be defined: +-add_library(qe_scalapack INTERFACE) +-qe_install_targets(qe_scalapack) +-########################################################### + if(QE_ENABLE_SCALAPACK) +- find_package(SCALAPACK REQUIRED QUIET) +- message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};${SCALAPACK_LINKER_FLAGS}") +- target_link_libraries(qe_scalapack +- INTERFACE +- ${SCALAPACK_LIBRARIES} +- ${SCALAPACK_LINKER_FLAGS}) ++ find_package(scalapack REQUIRED) + if(QE_ENABLE_SCALAPACK_QRCP) + include(CheckFortranFunctionExists) + set(CMAKE_REQUIRED_LIBRARIES "${SCALAPACK_LIBRARIES}") +@@ -552,7 +544,7 @@ + ${ELPA_LIBRARIES} + ${ELPA_LIBRARIES_DEP} + ${ELPA_LINKER_FLAGS} +- qe_scalapack) ++ scalapack) + target_include_directories(qe_elpa + INTERFACE + ${ELPA_Fortran_MODS_DIR} +diff -urN q-e-qe-7.2.orig/GWW/CMakeLists.txt q-e-qe-7.2/GWW/CMakeLists.txt +--- q-e-qe-7.2.orig/GWW/CMakeLists.txt 2023-03-28 01:12:09 ++++ q-e-qe-7.2/GWW/CMakeLists.txt 2024-02-17 14:00:53 +@@ -183,7 +183,7 @@ + qe_add_library(qe_gww_pw4gww ${src_pw4gww}) + target_link_libraries(qe_gww_pw4gww + PRIVATE +- qe_scalapack ++ scalapack + qe_pw + qe_modules + qe_gww +diff -urN q-e-qe-7.2.orig/KS_Solvers/CMakeLists.txt q-e-qe-7.2/KS_Solvers/CMakeLists.txt +--- q-e-qe-7.2.orig/KS_Solvers/CMakeLists.txt 2023-03-28 01:12:09 ++++ q-e-qe-7.2/KS_Solvers/CMakeLists.txt 2024-02-17 14:00:53 +@@ -109,7 +109,7 @@ + qe_add_library(qe_kssolver_ppcg ${src_ppcg}) + target_link_libraries(qe_kssolver_ppcg + PRIVATE +- qe_scalapack ++ scalapack + qe_openmp_fortran + qe_lax + qe_utilx +diff -urN q-e-qe-7.2.orig/LAXlib/CMakeLists.txt q-e-qe-7.2/LAXlib/CMakeLists.txt +--- q-e-qe-7.2.orig/LAXlib/CMakeLists.txt 2023-03-28 01:12:09 ++++ q-e-qe-7.2/LAXlib/CMakeLists.txt 2024-02-17 14:00:53 +@@ -18,7 +18,7 @@ + PRIVATE + qe_elpa + qe_lapack +- qe_scalapack ++ scalapack + qe_openmp_fortran + qe_mpi_fortran + qe_utilx +diff -urN q-e-qe-7.2.orig/PW/CMakeLists.txt q-e-qe-7.2/PW/CMakeLists.txt +--- q-e-qe-7.2.orig/PW/CMakeLists.txt 2023-03-28 01:12:09 ++++ q-e-qe-7.2/PW/CMakeLists.txt 2024-02-17 14:00:53 +@@ -303,7 +303,7 @@ + qe_device_lapack + qe_hdf5_fortran + qe_elpa +- qe_scalapack ++ scalapack + qe_lax + qe_kssolver_davidson + qe_kssolver_cg diff --git a/apps/espresso/patch/espresso-7.3.patch b/apps/espresso/patch/espresso-7.3.patch new file mode 100644 index 00000000..89174a69 --- /dev/null +++ b/apps/espresso/patch/espresso-7.3.patch @@ -0,0 +1,78 @@ +diff -urN q-e-qe-7.3.orig/CMakeLists.txt q-e-qe-7.3/CMakeLists.txt +--- q-e-qe-7.3.orig/CMakeLists.txt 2023-12-16 06:03:38 ++++ q-e-qe-7.3/CMakeLists.txt 2024-02-17 13:57:24 +@@ -496,16 +496,8 @@ + ########################################################### + # SCALAPACK + # The following targets will be defined: +-add_library(qe_scalapack INTERFACE) +-qe_install_targets(qe_scalapack) +-########################################################### + if(QE_ENABLE_SCALAPACK) +- find_package(SCALAPACK REQUIRED QUIET) +- message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};${SCALAPACK_LINKER_FLAGS}") +- target_link_libraries(qe_scalapack +- INTERFACE +- ${SCALAPACK_LIBRARIES} +- ${SCALAPACK_LINKER_FLAGS}) ++ find_package(scalapack REQUIRED) + if(QE_ENABLE_SCALAPACK_QRCP) + include(CheckFortranFunctionExists) + set(CMAKE_REQUIRED_LIBRARIES "${SCALAPACK_LIBRARIES}") +@@ -548,7 +540,7 @@ + ${ELPA_LIBRARIES} + ${ELPA_LIBRARIES_DEP} + ${ELPA_LINKER_FLAGS} +- qe_scalapack) ++ scalapack) + target_include_directories(qe_elpa + INTERFACE + ${ELPA_Fortran_MODS_DIR} +diff -urN q-e-qe-7.3.orig/GWW/CMakeLists.txt q-e-qe-7.3/GWW/CMakeLists.txt +--- q-e-qe-7.3.orig/GWW/CMakeLists.txt 2023-12-16 06:03:38 ++++ q-e-qe-7.3/GWW/CMakeLists.txt 2024-02-17 13:39:33 +@@ -183,7 +183,7 @@ + qe_add_library(qe_gww_pw4gww ${src_pw4gww}) + target_link_libraries(qe_gww_pw4gww + PRIVATE +- qe_scalapack ++ scalapack + qe_pw + qe_modules + qe_gww +diff -urN q-e-qe-7.3.orig/KS_Solvers/CMakeLists.txt q-e-qe-7.3/KS_Solvers/CMakeLists.txt +--- q-e-qe-7.3.orig/KS_Solvers/CMakeLists.txt 2023-12-16 06:03:38 ++++ q-e-qe-7.3/KS_Solvers/CMakeLists.txt 2024-02-17 13:39:33 +@@ -109,7 +109,7 @@ + qe_add_library(qe_kssolver_ppcg ${src_ppcg}) + target_link_libraries(qe_kssolver_ppcg + PRIVATE +- qe_scalapack ++ scalapack + qe_openmp_fortran + qe_lax + qe_utilx +diff -urN q-e-qe-7.3.orig/LAXlib/CMakeLists.txt q-e-qe-7.3/LAXlib/CMakeLists.txt +--- q-e-qe-7.3.orig/LAXlib/CMakeLists.txt 2023-12-16 06:03:38 ++++ q-e-qe-7.3/LAXlib/CMakeLists.txt 2024-02-17 13:39:33 +@@ -18,7 +18,7 @@ + PRIVATE + qe_elpa + qe_lapack +- qe_scalapack ++ scalapack + qe_openmp_fortran + qe_mpi_fortran + qe_utilx +diff -urN q-e-qe-7.3.orig/PW/CMakeLists.txt q-e-qe-7.3/PW/CMakeLists.txt +--- q-e-qe-7.3.orig/PW/CMakeLists.txt 2023-12-16 06:03:38 ++++ q-e-qe-7.3/PW/CMakeLists.txt 2024-02-17 13:39:33 +@@ -292,7 +292,7 @@ + qe_device_lapack + qe_hdf5_fortran + qe_elpa +- qe_scalapack ++ scalapack + qe_lax + qe_kssolver_davidson + qe_kssolver_cg diff --git a/apps/espresso/version.sh b/apps/espresso/version.sh index 4cf5746c..522317a0 100644 --- a/apps/espresso/version.sh +++ b/apps/espresso/version.sh @@ -1,4 +1,4 @@ -ESPRESSO_VERSION="7.1" +ESPRESSO_VERSION="7.3" ESPRESSO_MA_REVISION=1 __NAME__=espresso