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https://github.com/cp2k/cp2k.git
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Make GRPP an internal dependency
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
This commit is contained in:
Taillefumier Mathieu
GitHub
parent
a60d89c369
commit
cbdeaffe0e
79 changed files with 54582 additions and 319 deletions
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@ -1,164 +0,0 @@
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diff --git a/CMakeLists.txt b/CMakeLists.txt
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index b5cc84f..efd61cf 100644
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--- a/CMakeLists.txt
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+++ b/CMakeLists.txt
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@@ -6,12 +6,29 @@
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#
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cmake_minimum_required(VERSION 3.19)
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-project(test_libgrpp_c.x C)
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-project(test_libgrpp_f90.x Fortran)
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+
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+include(CMakeDependentOption)
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+include(CMakePackageConfigHelpers)
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+
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+set(VERSION_MAJOR 2023)
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+set(VERSION_MINOR 12)
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+set(VERSION_PATCH 25)
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+
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+project(libgrpp
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+ DESCRIPTION "A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator (GRPP) over Gaussian functions."
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+ HOMEPAGE_URL https://github.com/aoleynichenko/libgrpp
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+ VERSION ${VERSION_MAJOR}.${VERSION_MINOR}.${VERSION_PATCH}
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+ LANGUAGES Fortran C)
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set(CMAKE_C_STANDARD 11)
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find_package(OpenMP)
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+# imply -O3 -DNDEBUG, can be changed with cmake -DCMAKE_BUILD_TYPE=DEBUG,etc....
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+
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+set(CMAKE_BUILD_TYPE Release)
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+
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+set(libgrpp_APIVERSION ${libgrpp_VERSION_MAJOR}.${libgrpp_VERSION_MINOR})
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+
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add_subdirectory(libgrpp)
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set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS} -O3")
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@@ -43,10 +60,9 @@ add_executable(test_libgrpp_f90.x
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test_libgrpp_f90/libgrpp.f90
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)
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-target_link_libraries(test_libgrpp_c.x libgrpp -lm ${OpenMP_C_LIBRARIES}) # -pg)
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-target_link_libraries(test_libgrpp_f90.x libgrpp -lm ${OpenMP_C_LIBRARIES})
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-
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-
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+target_link_libraries(test_libgrpp_c.x grpp OpenMP::OpenMP_C m)
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+target_link_libraries(test_libgrpp_f90.x grpp OpenMP::OpenMP_Fortran m)
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+set_target_properties(test_libgrpp_f90.x PROPERTIES Fortran_MODULE_DIRECTORY "fortran_modules")
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# enable testing functionality
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enable_testing()
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@@ -63,3 +79,42 @@ add_test(NAME UO2 WORKING_DIRECTORY ../test/UO2 COMMAND bash run_test.sh)
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foreach (t KCs)
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set_property(TEST ${t} PROPERTY ENVIRONMENT "PATH=${CMAKE_BINARY_DIR}:$ENV{PATH}")
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endforeach ()
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+
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+include(GNUInstallDirs)
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+
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+write_basic_package_version_file(
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+ "${PROJECT_BINARY_DIR}/grppConfigVersion.cmake"
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+ VERSION "${libgrpp_VERSION}"
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+ COMPATIBILITY SameMajorVersion)
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+
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+if(NOT CMAKE_INSTALL_Fortran_MODULES)
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+ set(CMAKE_INSTALL_Fortran_MODULES "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}"
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+ )
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+endif()
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+
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+configure_file("${PROJECT_SOURCE_DIR}/cmake/grppConfig.cmake.in"
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+ "${PROJECT_BINARY_DIR}/grppConfig.cmake" @ONLY)
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+
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+configure_file(cmake/libgrpp.pc.in libgrpp.pc @ONLY)
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+
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+install(FILES "${PROJECT_BINARY_DIR}/grppConfig.cmake"
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+ "${PROJECT_BINARY_DIR}/grppConfigVersion.cmake"
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+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}")
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+
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+install(FILES "${PROJECT_BINARY_DIR}/libgrpp.pc"
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+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/pkgconfig")
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+
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+
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+
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+install(
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+ DIRECTORY "${PROJECT_BINARY_DIR}/fortran_modules"
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+ DESTINATION "${CMAKE_INSTALL_Fortran_MODULES}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
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+ FILES_MATCHING
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+ PATTERN "*.mod")
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+
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+install(
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+ DIRECTORY "${PROJECT_SOURCE_DIR}/libgrpp"
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+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}"
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+ FILES_MATCHING
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+ PATTERN "*.h")
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+
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diff --git a/cmake/grppConfig.cmake.in b/cmake/grppConfig.cmake.in
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new file mode 100644
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index 0000000..ce54dc2
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--- /dev/null
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+++ b/cmake/grppConfig.cmake.in
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@@ -0,0 +1,6 @@
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+cmake_minimum_required(VERSION 3.19)
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+include(CMakeFindDependencyMacro)
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+
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+if(NOT TARGET grpp::grpp)
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+ include("${CMAKE_CURRENT_LIST_DIR}/grppTargets.cmake")
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+endif()
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diff --git a/cmake/libgrpp.pc.in b/cmake/libgrpp.pc.in
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new file mode 100644
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index 0000000..dfa3a9b
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--- /dev/null
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+++ b/cmake/libgrpp.pc.in
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@@ -0,0 +1,11 @@
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+prefix="@CMAKE_INSTALL_PREFIX@"
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+exec_prefix="${prefix}"
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+libdir="${prefix}/@CMAKE_INSTALL_LIBDIR@"
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+includedir="${prefix}/@CMAKE_INSTALL_INCLUDEDIR@"
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+
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+Name: @PROJECT_NAME@
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+Description: @CMAKE_PROJECT_DESCRIPTION@
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+URL: @CMAKE_PROJECT_HOMEPAGE_URL@
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+Version: @PROJECT_VERSION@
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+Cflags: -I"${includedir}/libgrpp" -I"${includedir}/libgrpp/@CMAKE_Fortran_COMPILER_ID@-@CMAKE_Fortran_COMPILER_VERSION@/fortran_modules"
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+Libs: -L"${libdir}" -lgrpp
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diff --git a/libgrpp/CMakeLists.txt b/libgrpp/CMakeLists.txt
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index f579f7b..ad3408c 100644
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--- a/libgrpp/CMakeLists.txt
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+++ b/libgrpp/CMakeLists.txt
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@@ -5,16 +5,7 @@
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# Copyright (C) 2021-2023 Alexander Oleynichenko
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#
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-cmake_minimum_required(VERSION 3.19)
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-project(libgrpp C)
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-
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-set(CMAKE_C_STANDARD 11)
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-
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-find_package(OpenMP)
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-set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS} -O3")
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-#add_compile_options(-pg)
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-
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-add_library(libgrpp
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+add_library(grpp
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angular_integrals.c
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binomial.c
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diff_gaussian.c
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@@ -53,4 +44,18 @@ add_library(libgrpp
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utils.c
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)
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-target_link_libraries(libgrpp -lm)
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+set_target_properties(grpp PROPERTIES POSITION_INDEPENDENT_CODE ON
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+ VERSION ${grpp_VERSION}
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+ SOVERSION ${grpp_APIVERSION})
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+include(GNUInstallDirs)
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+install(
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+ TARGETS grpp
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+ EXPORT libgrpp_targets
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+ LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}")
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+
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+install(EXPORT libgrpp_targets
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+ FILE grppTargets.cmake
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+ NAMESPACE grpp::
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+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}")
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+
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+
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@ -6,10 +6,6 @@
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[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
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SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
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libgrpp_ver="20231225"
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libgrpp_sha="64d157f1dc95815096b1fd437a5851abeb3425929cf7b2092bf8262db9c5e33d"
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libgrpp_pkg="libgrpp-main-${libgrpp_ver}.zip"
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source "${SCRIPT_DIR}"/common_vars.sh
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source "${SCRIPT_DIR}"/tool_kit.sh
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source "${SCRIPT_DIR}"/signal_trap.sh
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@ -18,85 +14,11 @@ source "${INSTALLDIR}"/toolchain.env
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[ -f "${BUILDDIR}/setup_libgrpp" ] && rm "${BUILDDIR}/setup_libgrpp"
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LIBGRPP_CFLAGS=""
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LIBGRPP_LDFLAGS=""
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LIBGRPP_LIBS=""
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! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
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cd "${BUILDDIR}"
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case "${with_libgrpp}" in
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__INSTALL__)
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echo "==================== Installing LIBGRPP ===================="
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pkg_install_dir="${INSTALLDIR}/libgrpp-main-${libgrpp_ver}"
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install_lock_file="$pkg_install_dir/install_successful"
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if verify_checksums "${install_lock_file}"; then
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echo "libgrpp-main-${libgrpp_ver} is already installed, skipping it."
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else
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if [ -f ${libgrpp_pkg} ]; then
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echo "${libgrpp_pkg} is found"
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else
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download_pkg_from_cp2k_org "${libgrpp_sha}" "${libgrpp_pkg}"
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fi
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d libgrpp-main ] && rm -rf libgrpp-main
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unzip -qq ${libgrpp_pkg}
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cd libgrpp-main
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patch -Np1 -i ${SCRIPT_DIR}/stage3/grpp-cmake.patch
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mkdir build
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cd build
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CC=${CC} FC=${FC} cmake -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" -DCMAKE_INSTALL_LIBDIR="lib" .. > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
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make > make.log 2>&1 || tail -n ${LOG_LINES} make.log
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make install > make.log 2>&1 || tail -n ${LOG_LINES} make.log
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cd ..
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write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage3/$(basename ${SCRIPT_NAME})"
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fi
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PKG_CONFIG_PATH=${PKG_CONFIG_PATH}:${pkg_install_dir}/lib/pkgconfig:${pkg_install_dir}/lib64/pkgconfig
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LIBGRPP_CFLAGS=$(pkg-config --cflags libgrpp)
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LIBGRPP_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
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;;
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__SYSTEM__)
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echo "==================== Finding libgrpp from system paths ===================="
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check_lib -lgrpp "grpp"
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add_include_from_paths -p LIBGRPP_CFLAGS "grpp.h" $INCLUDE_PATHS
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add_lib_from_paths LIBGRPP_LDFLAGS "libgrpp.*" $LIB_PATHS
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;;
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__DONTUSE__) ;;
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*)
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echo "==================== Linking libgrpp to user paths ===================="
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pkg_install_dir="$with_libgrpp"
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check_dir "${pkg_install_dir}/include"
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check_dir "${pkg_install_dir}/lib"
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LIBGRPP_CFLAGS="-I'${pkg_install_dir}/include'"
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LIBGRPP_LDFLAGS="-L'${pkg_install_dir}/lib'"
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;;
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esac
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if [ "$with_libgrpp" != "__DONTUSE__" ]; then
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LIBGRPP_LIBS="-lgrpp"
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cat << EOF > "${BUILDDIR}/setup_libgrpp"
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export LIBGRPP_VER="${libgrpp_ver}"
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EOF
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if [ "$with_libgrpp" != "__SYSTEM__" ]; then
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cat << EOF >> "${BUILDDIR}/setup_libgrpp"
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prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
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prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
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prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
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prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
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prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
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export LIBGRPP_ROOT="${pkg_install_dir}"
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EOF
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cat "${BUILDDIR}/setup_libgrpp" >> $SETUPFILE
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fi
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echo "==================== Using libgrpp ===================="
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cat << EOF >> "${BUILDDIR}/setup_libgrpp"
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export LIBGRPP_CFLAGS="${LIBGRPP_CFLAGS}"
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export LIBGRPP_LDFLAGS="${LIBGRPP_LDFLAGS}"
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export LIBGRPP_LIBS="${LIBGRPP_LIBS}"
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export CP_DFLAGS="\${CP_DFLAGS} -D__LIBGRPP"
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export CP_CFLAGS="\${CP_CFLAGS} ${LIBGRPP_CFLAGS}"
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export CP_LDFLAGS="\${CP_LDFLAGS} ${LIBGRPP_LDFLAGS}"
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export CP_LIBS="${LIBGRPP_LIBS} \${CP_LIBS}"
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EOF
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fi
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