diff --git a/.gitignore b/.gitignore index 520d306..887e37f 100644 --- a/.gitignore +++ b/.gitignore @@ -2,3 +2,4 @@ /OpenMolcas-18.09.tar.gz /OpenMolcas-19.11.tar.gz /OpenMolcas-20.10.tar.bz2 +/OpenMolcas-21.02.tar.bz2 diff --git a/OpenMolcas-20.10-fedora.patch b/OpenMolcas-20.10-fedora.patch deleted file mode 100644 index 58a30d6..0000000 --- a/OpenMolcas-20.10-fedora.patch +++ /dev/null @@ -1,350 +0,0 @@ -diff -up OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/CMakeLists.txt.fedora OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/CMakeLists.txt ---- OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/CMakeLists.txt.fedora 2020-10-14 13:55:26.000000000 +0200 -+++ OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/CMakeLists.txt 2020-11-07 18:47:26.497112461 +0100 -@@ -559,9 +559,18 @@ if (${CMAKE_SYSTEM_NAME} STREQUAL "Linux - set (PLATFORM "LINUX64") - elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ia64") - set (PLATFORM "LINUX64_IA") -- elseif ((${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc_64") OR -+ elseif ((${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc64") OR -+ (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc_64") OR - (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc64le")) - set (PLATFORM "PPC64") -+ elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "armv7l") -+ set (PLATFORM "LINUX_ARMV7") -+ elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "aarch64") -+ set (PLATFORM "LINUX_AARCH64") -+ elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "s390x") -+ set (PLATFORM "LINUX_S390X") -+ else () -+ message(FATAL_ERROR "Architecture not supported by build system") - endif () - elseif (${CMAKE_SYSTEM_NAME} STREQUAL "Darwin") - add_definitions (-D_LINUX_ -D_DARWIN_) -@@ -617,37 +626,37 @@ endif () - # defines __GNUC__ - # C++ compiler - list (APPEND SUPPORTED_CXX_COMPILERS "GNU") --set (CXXFLAGS_GNU_BASIC "") --set (CXXFLAGS_GNU_OPENMP "-fopenmp") -+#set (CXXFLAGS_GNU_BASIC "") -+#set (CXXFLAGS_GNU_OPENMP "-fopenmp") - # build targets --set (CXXFLAGS_GNU_DEBUG "-O0 -g -Wall") --set (CXXFLAGS_GNU_GARBLE "-O2 -g -Wall") --set (CXXFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") --set (CXXFLAGS_GNU_RELEASE "-O2") --set (CXXFLAGS_GNU_FAST "-O2") -+#set (CXXFLAGS_GNU_DEBUG "-O0 -g -Wall") -+#set (CXXFLAGS_GNU_GARBLE "-O2 -g -Wall") -+#set (CXXFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") -+#set (CXXFLAGS_GNU_RELEASE "-O2") -+#set (CXXFLAGS_GNU_FAST "-O2") - # C compiler - list (APPEND SUPPORTED_C_COMPILERS "GNU") --set (CFLAGS_GNU_BASIC "-std=gnu99") --set (CFLAGS_GNU_OPENMP "-fopenmp") -+#set (CFLAGS_GNU_BASIC "-std=gnu99") -+#set (CFLAGS_GNU_OPENMP "-fopenmp") - # build targets --set (CFLAGS_GNU_DEBUG "-O0 -g -Wall") --set (CFLAGS_GNU_GARBLE "-O2 -g -Wall") --set (CFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") --set (CFLAGS_GNU_RELEASE "-O2") --set (CFLAGS_GNU_FAST "-O2") -+#set (CFLAGS_GNU_DEBUG "-O0 -g -Wall") -+#set (CFLAGS_GNU_GARBLE "-O2 -g -Wall") -+#set (CFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") -+#set (CFLAGS_GNU_RELEASE "-O2") -+#set (CFLAGS_GNU_FAST "-O2") - # Fortran compiler - list (APPEND SUPPORTED_Fortran_COMPILERS "GNU") --set (FFLAGS_GNU_BASIC "") --set (FFLAGS_GNU_PREPROCESS "-cpp") --set (FFLAGS_GNU_OPENMP "-fopenmp") --set (FFLAGS_GNU_NO_OPENMP "-fmax-stack-var-size=1048576") --set (FFLAGS_GNU_ILP64 "-fdefault-integer-8") -+#set (FFLAGS_GNU_BASIC "") -+#set (FFLAGS_GNU_PREPROCESS "-cpp") -+#set (FFLAGS_GNU_OPENMP "-fopenmp") -+#set (FFLAGS_GNU_NO_OPENMP "-fmax-stack-var-size=1048576") -+#set (FFLAGS_GNU_ILP64 "-fdefault-integer-8") - # build targets --set (FFLAGS_GNU_DEBUG "-O0 -g -Wall") --set (FFLAGS_GNU_GARBLE "-O2 -g -Wall -finit-real=snan -finit-integer=730432726 -fno-unsafe-math-optimizations -frounding-math -fsignaling-nans") --set (FFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") --set (FFLAGS_GNU_RELEASE "-O2") --set (FFLAGS_GNU_FAST "-O3") -+#set (FFLAGS_GNU_DEBUG "-O0 -g -Wall") -+#set (FFLAGS_GNU_GARBLE "-O2 -g -Wall -finit-real=snan -finit-integer=730432726 -fno-unsafe-math-optimizations -frounding-math -fsignaling-nans") -+#set (FFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") -+#set (FFLAGS_GNU_RELEASE "-O2") -+#set (FFLAGS_GNU_FAST "-O3") - - if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") - # Fix for GNU Fortran compiler version >= 4.8 to prevent wrong optimization -@@ -667,10 +676,10 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL " - endif () - endif () - --set (CXXFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") --set (CFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") --set (FFLAGS_GNU_BIGOT "-Wall -Wrealloc-lhs -Werror") --set (GNU_TRAP "-ffpe-trap=invalid,zero,overflow") -+#set (CXXFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") -+#set (CFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") -+#set (FFLAGS_GNU_BIGOT "-Wall -Wrealloc-lhs -Werror") -+#set (GNU_TRAP "-ffpe-trap=invalid,zero,overflow") - - #======================================# - # LLVM C frontend (Clang) -@@ -678,27 +687,27 @@ set (GNU_TRAP "-ffpe-trap=invalid,zero,o - # defines __clang__ - # C++ compiler - list (APPEND SUPPORTED_CXX_COMPILERS "Clang") --set (CXXFLAGS_Clang_BASIC "-std=gnu99") --set (CXXFLAGS_Clang_OPENMP "-fopenmp") -+#set (CXXFLAGS_Clang_BASIC "-std=gnu99") -+#set (CXXFLAGS_Clang_OPENMP "-fopenmp") - # build targets --set (CXXFLAGS_Clang_DEBUG "-O0 -g -Wall") --set (CXXFLAGS_Clang_GARBLE "-O2 -g -Wall") --set (CXXFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") --set (CXXFLAGS_Clang_RELEASE "-O2") --set (CXXFLAGS_Clang_FAST "-O2") -+#set (CXXFLAGS_Clang_DEBUG "-O0 -g -Wall") -+#set (CXXFLAGS_Clang_GARBLE "-O2 -g -Wall") -+#set (CXXFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") -+#set (CXXFLAGS_Clang_RELEASE "-O2") -+#set (CXXFLAGS_Clang_FAST "-O2") - # C compiler --list (APPEND SUPPORTED_C_COMPILERS "Clang") --set (CFLAGS_Clang_BASIC "-std=gnu99") --set (CFLAGS_Clang_OPENMP "-fopenmp") -+#list (APPEND SUPPORTED_C_COMPILERS "Clang") -+#set (CFLAGS_Clang_BASIC "-std=gnu99") -+#set (CFLAGS_Clang_OPENMP "-fopenmp") - # build targets --set (CFLAGS_Clang_DEBUG "-O0 -g -Wall") --set (CFLAGS_Clang_GARBLE "-O2 -g -Wall") --set (CFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") --set (CFLAGS_Clang_RELEASE "-O2") --set (CFLAGS_Clang_FAST "-O2") -+#set (CFLAGS_Clang_DEBUG "-O0 -g -Wall") -+#set (CFLAGS_Clang_GARBLE "-O2 -g -Wall") -+#set (CFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") -+#set (CFLAGS_Clang_RELEASE "-O2") -+#set (CFLAGS_Clang_FAST "-O2") - --set (CXXFLAGS_Clang_BIGOT "-Wall -Werror") --set (CFLAGS_Clang_BIGOT "-Wall -Werror") -+#set (CXXFLAGS_Clang_BIGOT "-Wall -Werror") -+#set (CFLAGS_Clang_BIGOT "-Wall -Werror") - #set (Clang_TRAP "???") - - #======================================# -@@ -1455,66 +1464,14 @@ if (LINALG STREQUAL "OpenBLAS") - message ("-- Using OpenBLAS LAPACK+BLAS libraries") - - # find out what OPENBLASROOT is -- mark_as_advanced (CLEAR OPENBLASROOT) -- if (OPENBLASROOT STREQUAL "") -- set (OPENBLASROOT $ENV{OPENBLASROOT} CACHE PATH "OpenBLAS root directory." FORCE) -- if (NOT OPENBLASROOT) -- message (FATAL_ERROR -- "You must set environment variable OPENBLASROOT, " -- "or specify -DOPENBLASROOT=/path/to/openblas_dir " -- "when running cmake.") -- endif () -- endif () -- # at this point, OPENBLASROOT should be defined and not empty -- message ("-- OPENBLASROOT = ${OPENBLASROOT}") -- -- # here we check if OPENBLASROOT has changed after it was last used -- # succesfully, if so then we need to reprocess the checks here. -- if (NOT OPENBLASROOT STREQUAL OPENBLASROOT_LAST) -- # we need to redo the library search later, because OPENBLASROOT -- # changed since the last time we defined it. -- unset (LIBOPENBLAS CACHE) -- # check if the configuration header is available -- set (OPENBLAS_CONFIG "${OPENBLASROOT}/include/openblas_config.h") -- if (NOT EXISTS ${OPENBLAS_CONFIG}) -- # for system-wide OpenBLAS installations the config path might be different -- # so try with an alternative path -- set (OPENBLAS_CONFIG "${OPENBLASROOT}/include/openblas/openblas_config.h") -- endif () -- if (NOT EXISTS ${OPENBLAS_CONFIG}) -- message (FATAL_ERROR -- "Could not find OpenBLAS config header in: ${OPENBLASROOT} " -- "(tried ${OPENBLASROOT}/include/openblas_config.h and " -- "please check if the OPENBLASROOT variable points to a " -- "valid OpenBLAS installation directory.") -- endif () -- # check if the OpenBLAS installation was configured with 64bit integer support -- message ("-- Checking OpenBLAS for 64-bit integer interface...") -- include (CheckSymbolExists) -- unset (OPENBLAS_WITH_ILP64 CACHE) -- check_symbol_exists ("OPENBLAS_USE64BITINT" ${OPENBLAS_CONFIG} OPENBLAS_WITH_ILP64) -- if (ADDRMODE EQUAL 64 AND NOT OPENBLAS_WITH_ILP64) -- message (FATAL_ERROR -- "OpenBLAS was not configured for 64-bit integer interface, " -- "please build OpenBLAS with INTERFACE64=1 defined.") -- endif () -- # save the last location to check if it changed between configurations -- set (OPENBLASROOT_LAST ${OPENBLASROOT} CACHE INTERNAL "last value." FORCE) -- endif () -- - # search for the OpenBLAS library - find_library (LIBOPENBLAS -- NAMES openblas -- PATHS ${OPENBLASROOT} -- PATH_SUFFIXES lib -- NO_DEFAULT_PATH -+ NAMES @OPENBLAS_LIBRARY@ - ) - - if (NOT LIBOPENBLAS) - message (FATAL_ERROR -- "OpenBLAS library not found, please check that " -- "the OPENBLASROOT variable is set and points to " -- "a valid OpenBLAS installation directory.") -+ "OpenBLAS library not found, something is wrong.") - endif () - - # here we check if LIBOPENBLAS has changed after it was processed -@@ -2826,8 +2783,8 @@ if (BOUNDS AND (${FFLAGS_GNU_BOUNDS} MAT - endif () - - # set up proper RPATH for executables, use RUNPATH if on Linux --set (CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib") --set (CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) -+#set (CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib") -+#set (CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) - - foreach (prog ${progs}) - # FIXME: Actual program target only depends on main file now, but if -@@ -3028,11 +2985,11 @@ endif () - # find the molcas.driver script or use a dummy driver - if (DEFINED EXTRA_DIR) - set (MOLCAS_DRIVER "${EXTRA_DIR}/sbin/molcas.driver") -- execute_process ( -- COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER} -- WORKING_DIRECTORY ${PROJECT_BINARY_DIR} -- RESULT_VARIABLE INSTALL_DRIVER_RC -- ) -+# execute_process ( -+# COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER} -+# WORKING_DIRECTORY ${PROJECT_BINARY_DIR} -+# RESULT_VARIABLE INSTALL_DRIVER_RC -+# ) - if (INSTALL_DRIVER_RC) - message (FATAL_ERROR "Failed to install the Molcas driver") - endif () -@@ -3076,10 +3033,10 @@ endif () - # install git hooks - if (EXISTS ${GIT}) - foreach (BASE_DIR ${basedirs}) -- execute_process ( -- COMMAND ${OPENMOLCAS_DIR}/sbin/install_hooks.sh ${BASE_DIR} -- WORKING_DIRECTORY ${BASE_DIR} -- ) -+# execute_process ( -+# COMMAND ${OPENMOLCAS_DIR}/sbin/install_hooks.sh ${BASE_DIR} -+# WORKING_DIRECTORY ${BASE_DIR} -+# ) - endforeach () - endif () - -@@ -3087,12 +3044,12 @@ endif () - if (DEFINED EXTRA_DIR) - file (WRITE ${PROJECT_BINARY_DIR}/xbin.cfg "PLATFORM = ${PLATFORM}\n") - -- execute_process ( -- COMMAND "${MOLCAS_DRIVER}" getemil -- WORKING_DIRECTORY ${PROJECT_BINARY_DIR} -- ERROR_VARIABLE GETEMIL_DESCRIBE_ERROR -- RESULT_VARIABLE GETEMIL_DESCRIBE_RC -- ) -+# execute_process ( -+# COMMAND "${MOLCAS_DRIVER}" getemil -+# WORKING_DIRECTORY ${PROJECT_BINARY_DIR} -+# ERROR_VARIABLE GETEMIL_DESCRIBE_ERROR -+# RESULT_VARIABLE GETEMIL_DESCRIBE_RC -+# ) - if (GETEMIL_DESCRIBE_RC) - message (FATAL_ERROR "Failed to fetch Molcas binary: ${GETEMIL_DESCRIBE_ERROR}") - endif () -@@ -3145,11 +3102,11 @@ add_dependencies (mods_obj prgms) - - # generate help databases from doc - if (PYTHONINTERP_FOUND) -- execute_process ( -- COMMAND ${PYTHON_EXECUTABLE} ${OPENMOLCAS_DIR}/sbin/extract_xmldoc.py ${OPENMOLCAS_DIR}/doc ${PROJECT_BINARY_DIR}/data -- ERROR_VARIABLE EXTRACT_ERROR -- RESULT_VARIABLE EXTRACT_RESULT -- ) -+# execute_process ( -+# COMMAND ${PYTHON_EXECUTABLE} ${OPENMOLCAS_DIR}/sbin/extract_xmldoc.py ${OPENMOLCAS_DIR}/doc ${PROJECT_BINARY_DIR}/data -+# ERROR_VARIABLE EXTRACT_ERROR -+# RESULT_VARIABLE EXTRACT_RESULT -+# ) - if (EXTRACT_ERROR) - message (FATAL_ERROR "Running \"extract_xmldoc.py\" failed: ${EXTRACT_ERROR}") - endif () -@@ -3157,11 +3114,11 @@ if (PYTHONINTERP_FOUND) - find_program (XMLLINT "xmllint") - mark_as_advanced (FORCE XMLLINT) - if (XMLLINT) -- execute_process ( -- COMMAND ${XMLLINT} ${PROJECT_BINARY_DIR}/data/keyword.xml "-noout" -- ERROR_VARIABLE XMLLINT_ERROR -- RESULT_VARIABLE XMLLINT_RESULT -- ) -+# execute_process ( -+# COMMAND ${XMLLINT} ${PROJECT_BINARY_DIR}/data/keyword.xml "-noout" -+# ERROR_VARIABLE XMLLINT_ERROR -+# RESULT_VARIABLE XMLLINT_RESULT -+# ) - if (XMLLINT_ERROR) - message (FATAL_ERROR "Extracted XML file is malformed: ${XMLLINT_ERROR}") - endif () -@@ -3293,7 +3250,7 @@ if (DEFINED PYMOLCAS_TARGET) - RENAME pymolcas - ) - -- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET})") -+# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET})") - endif () - - install (DIRECTORY -@@ -3322,7 +3279,7 @@ if (DEFINED EXTRA_DIR) - DESTINATION ${CMAKE_INSTALL_PREFIX}/bin - ) - -- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER})") -+# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER})") - endif () - - # Additional directories to install (from external projects) -@@ -3335,5 +3292,5 @@ foreach (dir ${EXTRA_INSTALL_DIRS}) - endforeach () - - if (IS_DIRECTORY "$ENV{HOME}/.Molcas") -- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INSTALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") -+# install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INSTALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") - endif () -diff -up OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/Tools/pymolcas/CMakeLists.txt.fedora OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/Tools/pymolcas/CMakeLists.txt ---- OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/Tools/pymolcas/CMakeLists.txt.fedora 2020-10-14 13:55:26.000000000 +0200 -+++ OpenMolcas-v20.10-01fe7a2bdca51c51d183f3061b0ee9c631bf9bec/Tools/pymolcas/CMakeLists.txt 2020-11-07 18:41:45.615780086 +0100 -@@ -53,7 +53,7 @@ add_custom_target (pymolcas ALL - DEPENDS ${PYMOLCAS_TARGET} - ) - --add_custom_command (TARGET pymolcas --POST_BUILD -- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET} -- ) -+#add_custom_command (TARGET pymolcas -+#POST_BUILD -+# COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET} -+# ) diff --git a/OpenMolcas-21.02-fedora.patch b/OpenMolcas-21.02-fedora.patch new file mode 100644 index 0000000..41cd6fc --- /dev/null +++ b/OpenMolcas-21.02-fedora.patch @@ -0,0 +1,312 @@ +diff -up OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/CMakeLists.txt.fedora OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/CMakeLists.txt +--- OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/CMakeLists.txt.fedora 2021-02-14 22:06:46.000000000 +0100 ++++ OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/CMakeLists.txt 2021-02-18 16:29:03.764683691 +0100 +@@ -435,17 +435,7 @@ message ("-- ADDRMODE: ${ADDRMODE}") + # platform settings + if (${CMAKE_SYSTEM_NAME} STREQUAL "Linux") + add_compile_definitions (_LINUX_) +- if (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86" OR +- ${CMAKE_SYSTEM_PROCESSOR} STREQUAL "i686") +- set (PLATFORM "LINUX") +- elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") +- set (PLATFORM "LINUX64") +- elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ia64") +- set (PLATFORM "LINUX64_IA") +- elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc_64" OR +- ${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc64le") +- set (PLATFORM "PPC64") +- endif () ++ set (PLATFORM "LINUX") + elseif (${CMAKE_SYSTEM_NAME} STREQUAL "Darwin") + add_compile_definitions (_LINUX_ _DARWIN_) + set (CMAKE_MACOSX_RPATH 0) +@@ -502,38 +492,38 @@ endif () + # defines __GNUC__ + # C++ compiler + list (APPEND SUPPORTED_CXX_COMPILERS "GNU") +-set (CXXFLAGS_GNU_BASIC "") +-set (CXXFLAGS_GNU_OPENMP "-fopenmp") ++#set (CXXFLAGS_GNU_BASIC "") ++#set (CXXFLAGS_GNU_OPENMP "-fopenmp") + # build targets +-set (CXXFLAGS_GNU_DEBUG "-O0 -g -Wall") +-set (CXXFLAGS_GNU_GARBLE "-O2 -g -Wall") +-set (CXXFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") +-set (CXXFLAGS_GNU_RELEASE "-O2") +-set (CXXFLAGS_GNU_FAST "-O2") ++#set (CXXFLAGS_GNU_DEBUG "-O0 -g -Wall") ++#set (CXXFLAGS_GNU_GARBLE "-O2 -g -Wall") ++#set (CXXFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") ++#set (CXXFLAGS_GNU_RELEASE "-O2") ++#set (CXXFLAGS_GNU_FAST "-O2") + # C compiler + list (APPEND SUPPORTED_C_COMPILERS "GNU") +-set (CFLAGS_GNU_BASIC "-std=gnu99") +-set (CFLAGS_GNU_OPENMP "-fopenmp") ++#set (CFLAGS_GNU_BASIC "-std=gnu99") ++#set (CFLAGS_GNU_OPENMP "-fopenmp") + # build targets +-set (CFLAGS_GNU_DEBUG "-O0 -g -Wall") +-set (CFLAGS_GNU_GARBLE "-O2 -g -Wall") +-set (CFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") +-set (CFLAGS_GNU_RELEASE "-O2") +-set (CFLAGS_GNU_FAST "-O2") ++#set (CFLAGS_GNU_DEBUG "-O0 -g -Wall") ++#set (CFLAGS_GNU_GARBLE "-O2 -g -Wall") ++#set (CFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") ++#set (CFLAGS_GNU_RELEASE "-O2") ++#set (CFLAGS_GNU_FAST "-O2") + # Fortran compiler + list (APPEND SUPPORTED_Fortran_COMPILERS "GNU") +-set (FFLAGS_GNU_BASIC "-fno-aggressive-loop-optimizations") # Or Work is assumed to be 8 elements long +-set (FFLAGS_GNU_PREPROCESS "-cpp") +-set (FFLAGS_GNU_OPENMP "-fopenmp") +-set (FFLAGS_GNU_NO_OPENMP "-fmax-stack-var-size=1048576") +-set (FFLAGS_GNU_ILP64 "-fdefault-integer-8") ++#set (FFLAGS_GNU_BASIC "-fno-aggressive-loop-optimizations") # Or Work is assumed to be 8 elements long ++#set (FFLAGS_GNU_PREPROCESS "-cpp") ++#set (FFLAGS_GNU_OPENMP "-fopenmp") ++#set (FFLAGS_GNU_NO_OPENMP "-fmax-stack-var-size=1048576") ++#set (FFLAGS_GNU_ILP64 "-fdefault-integer-8") + # build targets +-set (FFLAGS_GNU_DEBUG "-O0 -g -Wall") +-set (FFLAGS_GNU_GARBLE "-O2 -g -Wall -finit-real=snan -finit-integer=730432726 -fno-unsafe-math-optimizations -frounding-math -fsignaling-nans") +-set (FFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") +-set (FFLAGS_GNU_RELEASE "-O2") +-set (FFLAGS_GNU_FAST "-O3") +-set (FFLAGS_GNU_BOUNDS "-fsanitize=address -fno-omit-frame-pointer") ++#set (FFLAGS_GNU_DEBUG "-O0 -g -Wall") ++#set (FFLAGS_GNU_GARBLE "-O2 -g -Wall -finit-real=snan -finit-integer=730432726 -fno-unsafe-math-optimizations -frounding-math -fsignaling-nans") ++#set (FFLAGS_GNU_RELWITHDEBINFO "-O2 -g -Wall") ++#set (FFLAGS_GNU_RELEASE "-O2") ++#set (FFLAGS_GNU_FAST "-O3") ++#set (FFLAGS_GNU_BOUNDS "-fsanitize=address -fno-omit-frame-pointer") + + set (MIN_GCC_VERSION "4.8") + if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" AND +@@ -554,10 +544,10 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL " + endif () + endif () + +-set (CXXFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") +-set (CFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") +-set (FFLAGS_GNU_BIGOT "-Wall -Wrealloc-lhs -Werror") +-set (GNU_TRAP "-ffpe-trap=invalid,zero,overflow") ++#set (CXXFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") ++#set (CFLAGS_GNU_BIGOT "-Wall -Wextra -Wpedantic -Werror") ++#set (FFLAGS_GNU_BIGOT "-Wall -Wrealloc-lhs -Werror") ++#set (GNU_TRAP "-ffpe-trap=invalid,zero,overflow") + + #======================================# + # LLVM C frontend (Clang) +@@ -565,27 +555,27 @@ set (GNU_TRAP "-ffpe-trap=invalid,zero,o + # defines __clang__ + # C++ compiler + list (APPEND SUPPORTED_CXX_COMPILERS "Clang") +-set (CXXFLAGS_Clang_BASIC "-std=gnu99") +-set (CXXFLAGS_Clang_OPENMP "-fopenmp") ++#set (CXXFLAGS_Clang_BASIC "-std=gnu99") ++#set (CXXFLAGS_Clang_OPENMP "-fopenmp") + # build targets +-set (CXXFLAGS_Clang_DEBUG "-O0 -g -Wall") +-set (CXXFLAGS_Clang_GARBLE "-O2 -g -Wall") +-set (CXXFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") +-set (CXXFLAGS_Clang_RELEASE "-O2") +-set (CXXFLAGS_Clang_FAST "-O2") ++#set (CXXFLAGS_Clang_DEBUG "-O0 -g -Wall") ++#set (CXXFLAGS_Clang_GARBLE "-O2 -g -Wall") ++#set (CXXFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") ++#set (CXXFLAGS_Clang_RELEASE "-O2") ++#set (CXXFLAGS_Clang_FAST "-O2") + # C compiler +-list (APPEND SUPPORTED_C_COMPILERS "Clang") +-set (CFLAGS_Clang_BASIC "-std=gnu99") +-set (CFLAGS_Clang_OPENMP "-fopenmp") ++#list (APPEND SUPPORTED_C_COMPILERS "Clang") ++#set (CFLAGS_Clang_BASIC "-std=gnu99") ++#set (CFLAGS_Clang_OPENMP "-fopenmp") + # build targets +-set (CFLAGS_Clang_DEBUG "-O0 -g -Wall") +-set (CFLAGS_Clang_GARBLE "-O2 -g -Wall") +-set (CFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") +-set (CFLAGS_Clang_RELEASE "-O2") +-set (CFLAGS_Clang_FAST "-O2") ++#set (CFLAGS_Clang_DEBUG "-O0 -g -Wall") ++#set (CFLAGS_Clang_GARBLE "-O2 -g -Wall") ++#set (CFLAGS_Clang_RELWITHDEBINFO "-O2 -g -Wall") ++#set (CFLAGS_Clang_RELEASE "-O2") ++#set (CFLAGS_Clang_FAST "-O2") + +-set (CXXFLAGS_Clang_BIGOT "-Wall -Werror") +-set (CFLAGS_Clang_BIGOT "-Wall -Werror") ++#set (CXXFLAGS_Clang_BIGOT "-Wall -Werror") ++#set (CFLAGS_Clang_BIGOT "-Wall -Werror") + #set (Clang_TRAP "???") + + #======================================# +@@ -1305,66 +1295,14 @@ if (LINALG STREQUAL "OpenBLAS") + message ("-- Using OpenBLAS LAPACK+BLAS libraries") + + # find out what OPENBLASROOT is +- mark_as_advanced (CLEAR OPENBLASROOT) +- if (OPENBLASROOT STREQUAL "") +- set (OPENBLASROOT $ENV{OPENBLASROOT} CACHE PATH "OpenBLAS root directory." FORCE) +- if (NOT OPENBLASROOT) +- message (FATAL_ERROR +- "You must set environment variable OPENBLASROOT, " +- "or specify -DOPENBLASROOT=/path/to/openblas_dir " +- "when running cmake.") +- endif () +- endif () +- # at this point, OPENBLASROOT should be defined and not empty +- message ("-- OPENBLASROOT = ${OPENBLASROOT}") +- +- # here we check if OPENBLASROOT has changed after it was last used +- # succesfully, if so then we need to reprocess the checks here. +- if (NOT OPENBLASROOT STREQUAL OPENBLASROOT_LAST) +- # we need to redo the library search later, because OPENBLASROOT +- # changed since the last time we defined it. +- unset (LIBOPENBLAS CACHE) +- # check if the configuration header is available +- set (OPENBLAS_CONFIG "${OPENBLASROOT}/include/openblas_config.h") +- if (NOT EXISTS ${OPENBLAS_CONFIG}) +- # for system-wide OpenBLAS installations the config path might be different +- # so try with an alternative path +- set (OPENBLAS_CONFIG "${OPENBLASROOT}/include/openblas/openblas_config.h") +- endif () +- if (NOT EXISTS ${OPENBLAS_CONFIG}) +- message (FATAL_ERROR +- "Could not find OpenBLAS config header in: ${OPENBLASROOT} " +- "(tried ${OPENBLASROOT}/include/openblas_config.h and " +- "please check if the OPENBLASROOT variable points to a " +- "valid OpenBLAS installation directory.") +- endif () +- # check if the OpenBLAS installation was configured with 64bit integer support +- message ("-- Checking OpenBLAS for 64-bit integer interface...") +- include (CheckSymbolExists) +- unset (OPENBLAS_WITH_ILP64 CACHE) +- check_symbol_exists ("OPENBLAS_USE64BITINT" ${OPENBLAS_CONFIG} OPENBLAS_WITH_ILP64) +- if (ADDRMODE EQUAL 64 AND NOT OPENBLAS_WITH_ILP64) +- message (FATAL_ERROR +- "OpenBLAS was not configured for 64-bit integer interface, " +- "please build OpenBLAS with INTERFACE64=1 defined.") +- endif () +- # save the last location to check if it changed between configurations +- set (OPENBLASROOT_LAST ${OPENBLASROOT} CACHE INTERNAL "last value." FORCE) +- endif () +- + # search for the OpenBLAS library + find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH ++ NAMES @OPENBLAS_LIBRARY@ + ) + + if (NOT LIBOPENBLAS) + message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory.") ++ "OpenBLAS library not found, something is wrong.") + endif () + + # here we check if LIBOPENBLAS has changed after it was processed +@@ -2810,8 +2748,8 @@ add_custom_target (only_objs + ) + + # set up proper RPATH for executables, use RUNPATH if on Linux +-set (CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib") +-set (CMAKE_INSTALL_RPATH_USE_LINK_PATH "TRUE") ++#set (CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib") ++#set (CMAKE_INSTALL_RPATH_USE_LINK_PATH "TRUE") + + # build the standard programs + foreach (prog ${progs}) +@@ -2983,11 +2921,11 @@ endif () + # find the molcas.driver script or use a dummy driver + if (DEFINED EXTRA_DIR) + set (MOLCAS_DRIVER "${EXTRA_DIR}/sbin/molcas.driver") +- execute_process ( +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER} +- WORKING_DIRECTORY ${PROJECT_BINARY_DIR} +- RESULT_VARIABLE INSTALL_DRIVER_RC +- ) ++# execute_process ( ++# COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER} ++# WORKING_DIRECTORY ${PROJECT_BINARY_DIR} ++# RESULT_VARIABLE INSTALL_DRIVER_RC ++# ) + if (INSTALL_DRIVER_RC) + message (FATAL_ERROR "Failed to install the Molcas driver.") + endif () +@@ -3031,10 +2969,10 @@ endif () + # install git hooks + if (EXISTS ${GIT}) + foreach (BASE_DIR ${basedirs}) +- execute_process ( +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_hooks.sh ${BASE_DIR} +- WORKING_DIRECTORY ${BASE_DIR} +- ) ++# execute_process ( ++# COMMAND ${OPENMOLCAS_DIR}/sbin/install_hooks.sh ${BASE_DIR} ++# WORKING_DIRECTORY ${BASE_DIR} ++# ) + endforeach () + endif () + +@@ -3042,12 +2980,12 @@ endif () + if (DEFINED EXTRA_DIR) + file (WRITE ${PROJECT_BINARY_DIR}/xbin.cfg "PLATFORM = ${PLATFORM}\n") + +- execute_process ( +- COMMAND "${MOLCAS_DRIVER}" getemil +- WORKING_DIRECTORY ${PROJECT_BINARY_DIR} +- ERROR_VARIABLE GETEMIL_DESCRIBE_ERROR +- RESULT_VARIABLE GETEMIL_DESCRIBE_RC +- ) ++# execute_process ( ++# COMMAND "${MOLCAS_DRIVER}" getemil ++# WORKING_DIRECTORY ${PROJECT_BINARY_DIR} ++# ERROR_VARIABLE GETEMIL_DESCRIBE_ERROR ++# RESULT_VARIABLE GETEMIL_DESCRIBE_RC ++# ) + if (GETEMIL_DESCRIBE_RC) + message (FATAL_ERROR "Failed to fetch Molcas binary: ${GETEMIL_DESCRIBE_ERROR}") + endif () +@@ -3100,11 +3038,11 @@ add_dependencies (mods_obj prgms) + + # generate help databases from doc + if (PYTHONINTERP_FOUND) +- execute_process ( +- COMMAND ${PYTHON_EXECUTABLE} ${OPENMOLCAS_DIR}/sbin/extract_xmldoc.py ${OPENMOLCAS_DIR}/doc ${PROJECT_BINARY_DIR}/data +- ERROR_VARIABLE EXTRACT_ERROR +- RESULT_VARIABLE EXTRACT_RESULT +- ) ++# execute_process ( ++# COMMAND ${PYTHON_EXECUTABLE} ${OPENMOLCAS_DIR}/sbin/extract_xmldoc.py ${OPENMOLCAS_DIR}/doc ${PROJECT_BINARY_DIR}/data ++# ERROR_VARIABLE EXTRACT_ERROR ++# RESULT_VARIABLE EXTRACT_RESULT ++# ) + if (EXTRACT_ERROR) + message (FATAL_ERROR "Running \"extract_xmldoc.py\" failed: ${EXTRACT_ERROR}") + endif () +@@ -3112,11 +3050,11 @@ if (PYTHONINTERP_FOUND) + find_program (XMLLINT "xmllint") + mark_as_advanced (FORCE XMLLINT) + if (XMLLINT) +- execute_process ( +- COMMAND ${XMLLINT} ${PROJECT_BINARY_DIR}/data/keyword.xml "-noout" +- ERROR_VARIABLE XMLLINT_ERROR +- RESULT_VARIABLE XMLLINT_RESULT +- ) ++# execute_process ( ++# COMMAND ${XMLLINT} ${PROJECT_BINARY_DIR}/data/keyword.xml "-noout" ++# ERROR_VARIABLE XMLLINT_ERROR ++# RESULT_VARIABLE XMLLINT_RESULT ++# ) + if (XMLLINT_ERROR) + message (FATAL_ERROR "Extracted XML file is malformed: ${XMLLINT_ERROR}") + endif () +diff -up OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/Tools/pymolcas/CMakeLists.txt.fedora OpenMolcas-v21.02-41cee871945ac712e86ee971425a49a8fc60a936/Tools/pymolcas/CMakeLists.txt diff --git a/OpenMolcas.spec b/OpenMolcas.spec index 7dd678e..e66b065 100644 --- a/OpenMolcas.spec +++ b/OpenMolcas.spec @@ -2,15 +2,15 @@ %global commit 01fe7a2bdca51c51d183f3061b0ee9c631bf9bec Name: OpenMolcas -Version: 20.10 -Release: 2%{?dist} +Version: 21.02 +Release: 1%{?dist} Summary: A multiconfigurational quantum chemistry software package License: LGPLv2 URL: https://gitlab.com/Molcas/OpenMolcas Source0: https://gitlab.com/Molcas/OpenMolcas/-/archive/v%{version}/%{name}-%{version}.tar.bz2 # Fedora patches -Patch0: OpenMolcas-20.10-fedora.patch +Patch0: OpenMolcas-21.02-fedora.patch # Read python modules from system directory Patch1: OpenMolcas-19.11-pymodule.patch @@ -130,6 +130,9 @@ cp -p Tools/pymolcas/pymolcas.py %{buildroot}%{_bindir}/pymolcas %{_bindir}/pymolcas %changelog +* Thu Feb 18 2021 Susi Lehtola - 21.02-1 +- Update to release 21.02. + * Mon Jan 25 2021 Fedora Release Engineering - 20.10-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild diff --git a/sources b/sources index b995c6f..2813072 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (OpenMolcas-20.10.tar.bz2) = 8c4d28ca66b5692a786517bb614012c2e899ae85fea22012884a9a95ae210f247406703fce975575f9c5bcba432fdf02012ac24f409808013bc2b25aad688245 +SHA512 (OpenMolcas-21.02.tar.bz2) = 234d216697fefa0f7aa770f379a4715038599e2ac56bdf7dba09c941cc68d8e00501cee226ea61c127c92f15a348fdfb3fcaa6de1e4ff21811d6136629edfae5