Merge remote-tracking branch 'origin/master' into alps

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}" )

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}

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

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

apps/espresso/version.sh

@@ -1,4 +1,4 @@
-ESPRESSO_VERSION="7.1"
+ESPRESSO_VERSION="7.3"
 ESPRESSO_MA_REVISION=1
 
 __NAME__=espresso

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

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

apps/salmon/config/default/build.sh

@@ -0,0 +1,2 @@
+cd build
+make ${MAKE_J}

apps/salmon/config/default/install.sh

@@ -0,0 +1,3 @@
+cd build
+make install
+cp -r ../samples ${PREFIX}

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

apps/salmon/config/default/preprocess.sh

@@ -0,0 +1,2 @@
+echo "default setting is not available"
+exit 1

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

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

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

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

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

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

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

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

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

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

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

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

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