Merge branch 'release-2.7.0'

cp2k · Jul 29, 2024 · 0f7c1fb · 0f7c1fb
2 parents ba75a56 + 6e44faf
commit 0f7c1fb
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diff --git a/.ci/daint.cscs.ch/Jenkinsfile → .ci/daint.cscs.ch/Jenkinsfile.off b/.ci/daint.cscs.ch/Jenkinsfile → .ci/daint.cscs.ch/Jenkinsfile.off
diff --git a/.ci/daint.cscs.ch/cray.build.sh b/.ci/daint.cscs.ch/cray.build.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="mc"

diff --git a/.ci/daint.cscs.ch/cray.test.sh b/.ci/daint.cscs.ch/cray.test.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="gpu"

diff --git a/.ci/daint.cscs.ch/gnu.build.sh b/.ci/daint.cscs.ch/gnu.build.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="mc"

diff --git a/.ci/daint.cscs.ch/gnu.test.sh b/.ci/daint.cscs.ch/gnu.test.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="gpu"

diff --git a/.ci/daint.cscs.ch/intel.build.sh b/.ci/daint.cscs.ch/intel.build.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="mc"

diff --git a/.ci/daint.cscs.ch/intel.test.sh b/.ci/daint.cscs.ch/intel.test.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="gpu"

diff --git a/.ci/daint.cscs.ch/ocl.build.sh b/.ci/daint.cscs.ch/ocl.build.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="mc"
@@ -27,7 +35,7 @@ if [ ! -d "${HOME}/libxsmm" ]; then
 fi
 cd "${HOME}/libxsmm"
 git fetch
-git checkout 05705477183444a82c8d9be8d7c2627efd6d67fa
+git checkout d009b33e8742a93c9e1549323587fb6197451294
 make -j
 cd ..
 

diff --git a/.ci/daint.cscs.ch/ocl.test.sh b/.ci/daint.cscs.ch/ocl.test.sh
@@ -1,4 +1,12 @@
 #!/bin/bash -l
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 #SBATCH --export=ALL
 #SBATCH --constraint="gpu"
@@ -32,7 +40,7 @@ export OMP_PROC_BIND=TRUE # set thread affinity
 # OMP_NUM_THREADS is set by cmake
 
 # use default parameters (omit loading tuned parameters)
-export OPENCL_LIBSMM_SMM_PARAMS=0
+#export OPENCL_LIBSMM_SMM_PARAMS=0
 
 # document the current environment
 env |& tee -a "${STAGE_NAME}.out"

diff --git a/.github/workflows/testing-linux.yml b/.github/workflows/testing-linux.yml
@@ -57,6 +57,7 @@ jobs:
           -DMPI_EXECUTABLE_SUFFIX=.${{ matrix.mpi_suffix }} \
           -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root --oversubscribe")" \
           -DLCOV_ARGS="--test-name;${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu" \
+          -DTEST_MPI_RANKS=auto \
           ..
 
     - name: Build
@@ -113,7 +114,7 @@ jobs:
           -DCMAKE_BUILD_TYPE=Debug \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_ACCEL=cuda \
-          -DWITH_GPU=V100 \
+          -DWITH_GPU=H100 \
           -DWITH_EXAMPLES=ON \
           -DWITH_CUDA_PROFILING=ON \
           ..

diff --git a/.github/workflows/testing-macos.yml b/.github/workflows/testing-macos.yml
@@ -6,10 +6,6 @@ on:
     - 'develop'
   pull_request:
 
-# Workaround issue in Xcode 14.1/2
-env:
-  DEVELOPER_DIR: /Applications/Xcode_14.0.1.app/Contents/Developer
-
 jobs:
   build-and-test:
     runs-on: macos-latest
@@ -45,15 +41,15 @@ jobs:
         mkdir -p build
         cd build
         env \
-          CC=gcc-12 CXX=g++-12 FC=gfortran-12 \
+          CC=gcc-14 CXX=g++-14 FC=gfortran-14 \
           cmake -G Ninja \
           -DCMAKE_BUILD_TYPE=Release \
           -DUSE_${{ matrix.use_mpi }} \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_${{ matrix.use_smm }} \
           $([ "${{ matrix.blas_impl }}" = "openblas" ] && echo '-DCMAKE_PREFIX_PATH=/usr/local/opt/openblas') \
           -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root")" \
-          -DTEST_MPI_RANKS=1 \
+          -DTEST_MPI_RANKS=auto \
           ..
 
     - name: Build

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -6,7 +6,7 @@ fail_fast: false
 minimum_pre_commit_version: 3.2.0
 repos:
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: 'v0.3.2'
+  rev: 'v0.5.4'
   hooks:
   - id: ruff
     args: [ --fix, --exit-non-zero-on-fix ]
@@ -15,13 +15,13 @@ repos:
         .cp2k/.*|
       )$
 - repo: https://github.com/psf/black
-  rev: 24.2.0
+  rev: 24.4.2
   hooks:
   - id: black
     name: Reformat Python files with the black code formatter
     files: '^.*(/PACKAGE)|(\.py)$'
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.5.0
+  rev: v4.6.0
   hooks:
   - id: check-ast
   - id: check-yaml

diff --git a/.pre-commit/check_header.py b/.pre-commit/check_header.py
@@ -20,9 +20,9 @@
 
 TYPES = {
     "c_cpp": [".c", ".h", ".cc", ".hh", ".cxx", ".hxx", ".cpp", ".hpp", ".cu", ".cl"],
-    "python": [".py"],
-    "fypp": [".fypp"],
     "fortran": [".F", ".f", ".f90", ".f03"],
+    "script": [".py", ".sh"],
+    "fypp": [".fypp"],
 }
 
 # max number of lines allowed between header and top of file

diff --git a/.pre-commit/clang-format-fypp.sh b/.pre-commit/clang-format-fypp.sh
@@ -1,4 +1,12 @@
 #!/usr/bin/env bash
+####################################################################################################
+# Copyright (C) by the DBCSR developers group - All rights reserved                                #
+# This file is part of the DBCSR library.                                                          #
+#                                                                                                  #
+# For information on the license, see the LICENSE file.                                            #
+# For further information please visit https://dbcsr.cp2k.org                                      #
+# SPDX-License-Identifier: GPL-2.0+                                                                #
+####################################################################################################
 
 # clang-format change FYPP directives, need to revert the changes.
 

diff --git a/.pre-commit/headers/c_cpp.3 b/.pre-commit/headers/c_cpp.3
@@ -0,0 +1,8 @@
+/*------------------------------------------------------------------------------------------------*/
+/* Copyright (C) by the DBCSR developers group - All rights reserved                              */
+/* This file is part of the DBCSR library.                                                        */
+/*                                                                                                */
+/* For information on the license, see the LICENSE file.                                          */
+/* For further information please visit https://dbcsr.cp2k.org                                    */
+/* SPDX-License-Identifier: BSD-3-Clause                                                          */
+/*------------------------------------------------------------------------------------------------*/
diff --git a/.pre-commit/headers/python.1 → .pre-commit/headers/script.1 b/.pre-commit/headers/python.1 → .pre-commit/headers/script.1
diff --git a/src/acc/acc_makedep.sh → .pre-commit/headers/script.2 b/src/acc/acc_makedep.sh → .pre-commit/headers/script.2
@@ -1,26 +1,8 @@
-#!/usr/bin/env bash
 ####################################################################################################
 # Copyright (C) by the DBCSR developers group - All rights reserved                                #
 # This file is part of the DBCSR library.                                                          #
 #                                                                                                  #
 # For information on the license, see the LICENSE file.                                            #
 # For further information please visit https://dbcsr.cp2k.org                                      #
-# SPDX-License-Identifier: GPL-2.0+                                                                #
+# SPDX-License-Identifier: BSD-3-Clause                                                            #
 ####################################################################################################
-
-FILE=$1
-VAL=$2
-
-if [ "${FILE}" ]; then
-  if [ ! -e "${FILE}" ] || [ "$(cat "${FILE}")" != "${VAL}" ]; then
-    echo "${VAL}" >"${FILE}"
-  fi
-  echo "${FILE}"
-else
-  echo "Usage: $0 filename [value]"
-  echo "  The content of the file will be updated with the value"
-  echo "  if the value is different than the current value."
-  echo "  This suitable to form a Makefile dependency."
-fi
-
-
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -82,7 +82,7 @@ cmake_dependent_option(WITH_EXAMPLES "Build the examples" ON "USE_MPI" OFF
 )# all examples require MPI
 
 set(TEST_MPI_RANKS
-    "auto"
+    2
     CACHE STRING "Number of MPI ranks for testing")
 set(TEST_OMP_THREADS
     2
@@ -99,7 +99,14 @@ set(USE_ACCEL
     CACHE STRING "Build with acceleration support (default: none)")
 set_property(CACHE USE_ACCEL PROPERTY STRINGS "" opencl cuda hip)
 
-set(SUPPORTED_CUDA_ARCHITECTURES K20X K40 K80 P100 V100 A100)
+set(SUPPORTED_CUDA_ARCHITECTURES
+    K20X
+    K40
+    K80
+    P100
+    V100
+    A100
+    H100)
 set(SUPPORTED_HIP_ARCHITECTURES Mi50 Mi100 Mi250)
 set(WITH_GPU
     $<IF:$<STREQUAL:${USE_ACCEL},"opencl">,"","P100">
@@ -238,6 +245,7 @@ if (USE_ACCEL MATCHES "cuda|hip")
   set(GPU_ARCH_NUMBER_P100 60)
   set(GPU_ARCH_NUMBER_V100 70)
   set(GPU_ARCH_NUMBER_A100 80)
+  set(GPU_ARCH_NUMBER_H100 90)
   set(GPU_ARCH_NUMBER_Mi50 gfx906)
   set(GPU_ARCH_NUMBER_Mi100 gfx908)
   set(GPU_ARCH_NUMBER_Mi250 gfx90a)

diff --git a/VERSION b/VERSION
@@ -1,8 +1,8 @@
 MAJOR = 2
 MINOR = 7
-PATCH = 0-rc1
+PATCH = 0
 # A specific DATE (YYYY-MM-DD) fixes an official release, otherwise
 # it is considered Development version.
-DATE  = 2024-03-13
+DATE  = 2024-07-29
 
 
diff --git a/cmake/CompilerConfiguration.cmake b/cmake/CompilerConfiguration.cmake
@@ -1,9 +1,12 @@
 if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-  set(CMAKE_Fortran_FLAGS          "${CMAKE_Fortran_FLAGS} -ffree-form -std=f2008ts -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-parameter -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Werror=unused-parameter")
-  if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 10)
-    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Werror=argument-mismatch")  # gcc 10+ has this automatically
+  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-form -std=f2008ts -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-parameter -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Werror=unused-parameter")
+  if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10) # comparison against CXX version rather than GFortran version
+    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch") # required for 10+ (MPI wrap)
    else ()
-    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch") # requires for 10+ for the MPI wrap module
+    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Werror=argument-mismatch")  # gcc 10+ has this automatically
+  endif ()
+  if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 13) # comparison against CXX version rather than GFortran version
+    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Wno-error=uninitialized") # false positive (allocatable array)
   endif ()
   set(CMAKE_Fortran_FLAGS_RELEASE  "-O3 -g -funroll-loops")
   set(CMAKE_Fortran_FLAGS_COVERAGE "-O0 -g --coverage -fno-omit-frame-pointer -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -fbacktrace -finit-real=snan -finit-integer=-42 -finit-derived -Werror=realloc-lhs -finline-matmul-limit=0 -Werror")
@@ -48,6 +51,9 @@ if (CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
   if ((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI")))
     set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -fsanitize=leak")
   endif ()
+  if (USE_ACCEL MATCHES "hip" AND  hip_VERSION GREATER_EQUAL 6.0.0) # Remove deprecated function error with ROCm v6+
+     set(CMAKE_CXX_FLAGS            "${CMAKE_CXX_FLAGS} -Wno-error=deprecated-declarations")
+  endif	()
 elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
   set(CMAKE_CXX_FLAGS_RELEASE      "-O3 -funroll-loops")
   set(CMAKE_CXX_FLAGS_COVERAGE     "-O0 -g --coverage")

diff --git a/docs/guide/2-user-guide/1-installation/index.md b/docs/guide/2-user-guide/1-installation/index.md
@@ -76,8 +76,8 @@ make
 -DWITH_GPU=<P100|K20X|K40|K80|V100|Mi50|Mi100|Mi250>
 -DCMAKE_BUILD_TYPE=<Release|Debug|Coverage>
 -DBUILD_TESTING=<ON|OFF>
--DTEST_MPI_RANKS=<auto,N>
--DTEST_OMP_THREADS=<2,N>
+-DTEST_MPI_RANKS=<2|auto|N>
+-DTEST_OMP_THREADS=<2|N>
 ```
 
 When providing a build of LIBXSMM, make sure the `lib` directory is added to the `PKG_CONFIG_PATH` variable prior

diff --git a/examples/CMakeLists.txt b/examples/CMakeLists.txt
@@ -8,6 +8,9 @@ foreach (dbcsr_program_src ${DBCSR_PROGRAM_SRCS_FTN})
   get_filename_component(dbcsr_program_name ${dbcsr_program_src} NAME_WE)
   add_executable(${dbcsr_program_name} ${dbcsr_program_src})
   target_link_libraries(${dbcsr_program_name} dbcsr)
+  if (OpenMP_FOUND)
+    target_link_libraries(${dbcsr_program_name} OpenMP::OpenMP_Fortran)
+  endif ()
 
   # with the Intel compiler CMake 3.12 seems to forget that the source is
   # actually Fortran and needs to be told explicitly:
@@ -29,6 +32,12 @@ if (WITH_C_API)
     set(dbcsr_program_name ${dbcsr_program_name}_cpp)
     add_executable(${dbcsr_program_name} ${dbcsr_program_src})
     target_link_libraries(${dbcsr_program_name} dbcsr_c MPI::MPI_CXX)
+    set_target_properties(${dbcsr_program_name} PROPERTIES LINKER_LANGUAGE
+                                                           Fortran)
+    if (OpenMP_FOUND)
+      target_compile_options(${dbcsr_program_name} PRIVATE ${OpenMP_CXX_FLAGS})
+      target_link_libraries(${dbcsr_program_name} OpenMP::OpenMP_Fortran)
+    endif ()
 
     if (CMAKE_CXX_COMPILER_ID STREQUAL "Cray")
       # for recent Cray compiler versions CMake doesn't know

diff --git a/examples/dbcsr_example_3.cpp b/examples/dbcsr_example_3.cpp
@@ -53,8 +53,8 @@ int main(int argc, char* argv[]) {
 
   for (int i = 0; i != mpi_size; ++i) {
     if (mpi_rank == i) {
-      std::cout << "I'm processor " << mpi_rank << " over " << mpi_size << " proc" << ", (" << coord[0] << ", " << coord[1]
-                << ") in the 2D grid" << std::endl;
+      std::cout << "I'm processor " << mpi_rank << " over " << mpi_size << " proc"
+                << ", (" << coord[0] << ", " << coord[1] << ") in the 2D grid" << std::endl;
     }
     MPI_Barrier(MPI_COMM_WORLD);
   }

diff --git a/src/acc/acc.h b/src/acc/acc.h
@@ -4,7 +4,7 @@
 /*                                                                                                */
 /* For information on the license, see the LICENSE file.                                          */
 /* For further information please visit https://dbcsr.cp2k.org                                    */
-/* SPDX-License-Identifier: GPL-2.0+                                                              */
+/* SPDX-License-Identifier: BSD-3-Clause                                                          */
 /*------------------------------------------------------------------------------------------------*/
 #ifndef DBCSR_ACC_H
 #define DBCSR_ACC_H