mirror of https://github.com/TREX-CoE/trexio.git
Improve HDF5 in configure
This commit is contained in:
parent
6d1e9df1a3
commit
a5ae1d239b
193
configure.ac
193
configure.ac
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@ -20,145 +20,88 @@ AC_SUBST([VERSION_MAJOR])
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AC_SUBST([VERSION_MINOR])
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AC_SUBST([VERSION_PATCH])
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# Checks for programs.
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## -------------------
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## Checks for programs
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## -------------------
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AC_LANG(C)
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AC_PROG_CC
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# Make sure the c compiler supports C99
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# C99 support
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
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AS_IF([test "$ac_cv_prog_cc_c99" = "no"],
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[AC_MSG_ERROR([The compiler does not support C99])])
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AC_PROG_CC_C_O
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# Fortran
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AC_PROG_FC
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AC_FC_FREEFORM
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AC_FC_SRCEXT([f90])
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AC_PROG_FC_C_O
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AC_FC_LIBRARY_LDFLAGS
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# pkg-config
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PKG_PROG_PKG_CONFIG()
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PKG_CFLAGS=""
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AC_PROG_INSTALL
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AC_PROG_LIBTOOL
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AC_PROG_LN_S
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PKG_PROG_PKG_CONFIG()
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PKG_LIBS=""
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PKG_CFLAGS=""
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AC_FC_LIBRARY_LDFLAGS
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## ---------
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## Libraries
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## ---------
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# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]:
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# ./configure [--with-hdf5 or --with-hdf5=yes]
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# Configure with user-provided path to HDF5:
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# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial
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# Configure without HDF5:
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# ./configure --without-hdf5 [or --with-hdf5=no]
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# when configure complains about missing install-sh or install.sh, execute:
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# automake --add-missing --copy
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# Checks for basic libraries.
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AC_CHECK_LIB([m], [sqrt])
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# Checks for basic header files.
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AC_CHECK_HEADERS([fcntl.h inttypes.h stdint.h stdlib.h string.h unistd.h])
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# Search for pthread
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have_pthreads=no
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AC_SEARCH_LIBS([pthread_create], [pthread], [have_pthreads=yes])
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if test "x${have_pthreads}" = xyes; then
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AC_CHECK_HEADERS([pthread.h], [], [have_pthreads=no])
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PKG_LIBS="${PKG_LIBS} -lpthread"
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fi
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### HDF5
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### ----
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if test "x${have_pthreads}" = xno; then
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AC_MSG_ERROR([
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------------------------------------------
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The pthread library and header file
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required to build TREXIO. Stopping...
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Check 'config.log' for more information.
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------------------------------------------])
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fi
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# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]:
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# ./configure [--with-hdf5 or --with-hdf5=yes]
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# Configure with user-provided path to HDF5:
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# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial
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# Configure without HDF5:
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# ./configure --without-hdf5 [or --with-hdf5=no]
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AC_ARG_WITH([hdf5],
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AS_HELP_STRING([--with-hdf5],
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[Include HDF5 functionality @<:@default: yes@:>@])],
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[hdf5=${withval}],
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[hdf5=yes])
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PKG_HDF5=""
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if test "x${hdf5}" = xno; then
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AX_LIB_HDF5([serial])
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if test "x${with_hdf5}" = xno; then
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AC_MSG_WARN([
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------------------------------------------
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Configuring with the HDF5 library is
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recommended to build efficient TREXIO.
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------------------------------------------])
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elif test "x${hdf5}" = xyes; then
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# Check if HDF5 is already configured (e.g. after calling `module load hdf5-<version>`)
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AC_CHECK_HEADERS([hdf5_hl.h])
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AC_CHECK_LIB([hdf5_hl], [H5LTfind_dataset], [], [have_hdf5_hl=no])
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AC_CHECK_HEADERS([hdf5.h])
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AC_CHECK_LIB([hdf5], [H5open], [], [have_hdf5=no])
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if test "x${have_hdf5}" = xno; then
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# If HDF5 is not configured, try using pkg-config
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PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8])
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CFLAGS="$(pkg-config --cflags hdf5) ${CFLAGS}"
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LDFLAGS="$(pkg-config --libs hdf5) -lhdf5_hl ${LDFLAGS}"
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PKG_HDF5="hdf5"
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PKG_LIBS="${PKG_LIBS} -lhdf5_hl"
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else
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PKG_HDF5=""
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PKG_LIBS="${PKG_LIBS} ${HDF5_LIBS} -lhdf5_hl"
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PKG_CFLAGS="${PKG_CFLAGS} ${HDF5_CFLAGS}"
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CFLAGS="${HDF5_LIBS} ${CFLAGS}"
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LDFLAGS="${HDF5_CFLAGS} -lhdf5_hl ${LDFLAGS}"
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fi
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else
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if test "x${hdf5}" = x; then
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AC_MSG_ERROR([
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------------------------------------------
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The path to HDF5 library is required.
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Maybe you forgot to pass --with-hdf5="/your/path/" to configure script.
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Stopping...
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------------------------------------------])
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fi
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CPPFLAGS="-I${hdf5}/include ${CPPFLAGS}"
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LDFLAGS="-L${hdf5} ${LDFLAGS}"
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AC_CHECK_HEADERS([hdf5_hl.h])
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AC_CHECK_LIB([hdf5_hl], [H5LTfind_dataset], [], [have_hdf5_hl=no])
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AC_CHECK_HEADERS([hdf5.h])
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AC_CHECK_LIB([hdf5], [H5open], [], [have_hdf5=no])
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PKG_HDF5=""
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PKG_LIBS="${PKG_LIBS} -L${hdf5} -lhdf5_hl"
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PKG_CFLAGS="${PKG_CFLAGS} -I${hdf5}/include"
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fi
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CFLAGS="${HDF5_CFLAGS} ${CFLAGS}"
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CPPFLAGS="${HDF5_CPPFLAGS} ${CPPFLAGS}"
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LDFLAGS="${HDF5_LDFLAGS} ${LDFLAGS}"
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LIBS="${HDF5_LIBS} ${LIBS}"
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# Check if hdf5 if available with pkg-config
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PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8], [
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PKG_HDF5="hdf5"
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],[
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PKG_HDF5=""
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])
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PKG_CFLAGS="${PKG_CFLAGS}"
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AC_SUBST([PKG_HDF5])
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AC_SUBST([PKG_LIBS])
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AC_SUBST([PKG_CFLAGS])
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# add -fPIC if not present in CFLAGS, necessary to compile TREXIO
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# TODO: replace with AM_CFLAGS for appropriate targer once Automake is introduced
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case "${CFLAGS}" in
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*-fPIC*)
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;;
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*)
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AC_MSG_WARN([
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------------------------------------------
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Adding -fPIC option to CFLAGS.
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This is necessary to build TREXIO.
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------------------------------------------])
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CFLAGS="${CFLAGS} -fPIC"
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;;
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esac
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# Checks for typedefs, structures, and compiler characteristics.
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AC_TYPE_INT32_T
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AC_TYPE_INT64_T
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@ -194,6 +137,19 @@ if test "x${TREXIO_DEVEL}" != "x"; then
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fi
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## Libm
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## ----
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AC_SEARCH_LIBS([sqrt], [m], [], AC_MSG_ERROR([The libm library is required]))
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AC_CHECK_HEADERS([math.h])
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### pthread
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### -------
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AC_SEARCH_LIBS([pthread_create], [pthread], [], AC_MSG_ERROR([The pthread library is required]))
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AC_CHECK_HEADERS([pthread.h])
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AC_CONFIG_FILES([Makefile
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pkgconfig/trexio.pc])
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AC_OUTPUT
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@ -203,23 +159,22 @@ echo \
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${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${TREXIO_DEVEL}
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Prefix: '${prefix}'.
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CC: ${CC}
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CPPFLAGS: ${CPPFLAGS}
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CFLAGS: ${CFLAGS}
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FC: ${FC}
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FCLAGS: ${FCFLAGS}
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LDFLAGS: ${LDFLAGS}
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LIBS: ${LIBS}
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Prefix ........: ${prefix}
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CC ............: ${CC}
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CPPFLAGS ......: ${CPPFLAGS}
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CFLAGS ........: ${CFLAGS}
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FC ............: ${FC}
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FCLAGS ........: ${FCFLAGS}
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LDFLAGS .......: ${LDFLAGS}
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LIBS ..........: ${LIBS}
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Package features:
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Compilation with HDF5: ${hdf5}
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Compilation with HDF5: ${with_hdf5}
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Now type 'make @<:@<target>@:>@'
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where the optional <target> is:
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all - build C and Fortran APIs
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check - check C and Fortran APIs
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clean - clean the produced files
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all - build C library and Fortran binding
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check - run unit tests
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install - install the library
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--------------------------------------------------"
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@ -0,0 +1,323 @@
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# ===========================================================================
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# https://www.gnu.org/software/autoconf-archive/ax_lib_hdf5.html
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# ===========================================================================
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#
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# SYNOPSIS
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#
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# AX_LIB_HDF5([serial/parallel])
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#
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# DESCRIPTION
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#
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# This macro provides tests of the availability of HDF5 library.
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#
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# The optional macro argument should be either 'serial' or 'parallel'. The
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# former only looks for serial HDF5 installations via h5cc. The latter
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# only looks for parallel HDF5 installations via h5pcc. If the optional
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# argument is omitted, serial installations will be preferred over
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# parallel ones.
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#
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# The macro adds a --with-hdf5 option accepting one of three values:
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#
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# no - do not check for the HDF5 library.
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# yes - do check for HDF5 library in standard locations.
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# path - complete path to the HDF5 helper script h5cc or h5pcc.
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#
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# If HDF5 is successfully found, this macro calls
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#
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# AC_SUBST(HDF5_VERSION)
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# AC_SUBST(HDF5_CC)
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# AC_SUBST(HDF5_CFLAGS)
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# AC_SUBST(HDF5_CPPFLAGS)
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# AC_SUBST(HDF5_LDFLAGS)
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# AC_SUBST(HDF5_LIBS)
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# AC_SUBST(HDF5_FC)
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# AC_SUBST(HDF5_FFLAGS)
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# AC_SUBST(HDF5_FLIBS)
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# AC_SUBST(HDF5_TYPE)
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# AC_DEFINE(HAVE_HDF5)
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#
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# and sets with_hdf5="yes". Additionally, the macro sets
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# with_hdf5_fortran="yes" if a matching Fortran wrapper script is found.
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# Note that Autoconf's Fortran support is not used to perform this check.
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# H5CC and H5FC will contain the appropriate serial or parallel HDF5
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# wrapper script locations.
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#
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# If HDF5 is disabled or not found, this macros sets with_hdf5="no" and
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# with_hdf5_fortran="no".
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#
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# Your configuration script can test $with_hdf to take any further
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# actions. HDF5_{C,CPP,LD}FLAGS may be used when building with C or C++.
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# HDF5_F{FLAGS,LIBS} should be used when building Fortran applications.
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#
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# To use the macro, one would code one of the following in "configure.ac"
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# before AC_OUTPUT:
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#
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# 1) dnl Check for HDF5 support
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# AX_LIB_HDF5()
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#
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# 2) dnl Check for serial HDF5 support
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# AX_LIB_HDF5([serial])
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#
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# 3) dnl Check for parallel HDF5 support
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# AX_LIB_HDF5([parallel])
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#
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# One could test $with_hdf5 for the outcome or display it as follows
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#
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# echo "HDF5 support: $with_hdf5"
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#
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# You could also for example, override the default CC in "configure.ac" to
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# enforce compilation with the compiler that HDF5 uses:
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#
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# AX_LIB_HDF5([parallel])
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# if test "$with_hdf5" = "yes"; then
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# CC="$HDF5_CC"
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# else
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# AC_MSG_ERROR([Unable to find HDF5, we need parallel HDF5.])
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# fi
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#
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# The HDF5_TYPE environment variable returns "parallel" or "serial",
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# depending on which type of library is found.
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#
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# LICENSE
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#
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# Copyright (c) 2009 Timothy Brown <tbrown@freeshell.org>
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# Copyright (c) 2010 Rhys Ulerich <rhys.ulerich@gmail.com>
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#
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# Copying and distribution of this file, with or without modification, are
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# permitted in any medium without royalty provided the copyright notice
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# and this notice are preserved. This file is offered as-is, without any
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# warranty.
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#serial 20
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AC_DEFUN([AX_LIB_HDF5], [
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AC_REQUIRE([AC_PROG_SED])
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AC_REQUIRE([AC_PROG_AWK])
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AC_REQUIRE([AC_PROG_GREP])
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dnl Check first argument is one of the recognized values.
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dnl Fail eagerly if is incorrect as this simplifies case statements below.
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if test "m4_normalize(m4_default([$1],[]))" = "" ; then
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: # Recognized value
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elif test "m4_normalize(m4_default([$1],[]))" = "serial" ; then
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: # Recognized value
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elif test "m4_normalize(m4_default([$1],[]))" = "parallel"; then
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: # Recognized value
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else
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AC_MSG_ERROR([
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Unrecognized value for AX[]_LIB_HDF5 within configure.ac.
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If supplied, argument 1 must be either 'serial' or 'parallel'.
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])
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fi
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dnl Add a default --with-hdf5 configuration option.
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AC_ARG_WITH([hdf5],
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AS_HELP_STRING(
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[--with-hdf5=[yes/no/PATH]],
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m4_case(m4_normalize([$1]),
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[serial], [location of h5cc for serial HDF5 configuration],
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[parallel], [location of h5pcc for parallel HDF5 configuration],
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[location of h5cc or h5pcc for HDF5 configuration])
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),
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[if test "$withval" = "no"; then
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with_hdf5="no"
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elif test "$withval" = "yes"; then
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with_hdf5="yes"
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else
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with_hdf5="yes"
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H5CC="$withval"
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fi],
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[with_hdf5="yes"]
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)
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dnl Set defaults to blank
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HDF5_CC=""
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HDF5_VERSION=""
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HDF5_CFLAGS=""
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HDF5_CPPFLAGS=""
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HDF5_LDFLAGS=""
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HDF5_LIBS=""
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HDF5_FC=""
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HDF5_FFLAGS=""
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HDF5_FLIBS=""
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HDF5_TYPE=""
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dnl Try and find hdf5 compiler tools and options.
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if test "$with_hdf5" = "yes"; then
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if test -z "$H5CC"; then
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dnl Check to see if H5CC is in the path.
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AC_PATH_PROGS(
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[H5CC],
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m4_case(m4_normalize([$1]),
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[serial], [h5cc],
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[parallel], [h5pcc],
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[h5cc h5pcc]),
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[])
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else
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AC_MSG_CHECKING([Using provided HDF5 C wrapper])
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AC_MSG_RESULT([$H5CC])
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fi
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AC_MSG_CHECKING([for HDF5 type])
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AS_CASE([$H5CC],
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[*h5pcc], [HDF5_TYPE=parallel],
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[*h5cc], [HDF5_TYPE=serial],
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[HDF5_TYPE=neither])
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AC_MSG_RESULT([$HDF5_TYPE])
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AC_MSG_CHECKING([for HDF5 libraries])
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if test ! -f "$H5CC" || test ! -x "$H5CC"; then
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AC_MSG_RESULT([no])
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AC_MSG_WARN(m4_case(m4_normalize([$1]),
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[serial], [
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Unable to locate serial HDF5 compilation helper script 'h5cc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5cc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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], [parallel],[
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Unable to locate parallel HDF5 compilation helper script 'h5pcc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5pcc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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], [
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Unable to locate HDF5 compilation helper scripts 'h5cc' or 'h5pcc'.
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Please specify --with-hdf5=<LOCATION> as the full path to h5cc or h5pcc.
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HDF5 support is being disabled (equivalent to --with-hdf5=no).
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]))
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with_hdf5="no"
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with_hdf5_fortran="no"
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else
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dnl Get the h5cc output
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HDF5_SHOW=$(eval $H5CC -show)
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dnl Get the actual compiler used
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HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]1}')
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if test "$HDF5_CC" = "ccache"; then
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HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]2}')
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fi
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dnl h5cc provides both AM_ and non-AM_ options
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dnl depending on how it was compiled either one of
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dnl these are empty. Lets roll them both into one.
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|
||||
dnl Look for "HDF5 Version: X.Y.Z"
|
||||
HDF5_VERSION=$(eval $H5CC -showconfig | $GREP 'HDF5 Version:' \
|
||||
| $AWK '{print $[]3}')
|
||||
|
||||
dnl A ideal situation would be where everything we needed was
|
||||
dnl in the AM_* variables. However most systems are not like this
|
||||
dnl and seem to have the values in the non-AM variables.
|
||||
dnl
|
||||
dnl We try the following to find the flags:
|
||||
dnl (1) Look for "NAME:" tags
|
||||
dnl (2) Look for "H5_NAME:" tags
|
||||
dnl (3) Look for "AM_NAME:" tags
|
||||
dnl
|
||||
HDF5_tmp_flags=$(eval $H5CC -showconfig \
|
||||
| $GREP 'FLAGS\|Extra libraries:' \
|
||||
| $AWK -F: '{printf("%s "), $[]2}' )
|
||||
|
||||
dnl Find the installation directory and append include/
|
||||
HDF5_tmp_inst=$(eval $H5CC -showconfig \
|
||||
| $GREP 'Installation point:' \
|
||||
| $AWK '{print $[]NF}' )
|
||||
|
||||
dnl Add this to the CPPFLAGS
|
||||
HDF5_CPPFLAGS="-I${HDF5_tmp_inst}/include"
|
||||
|
||||
dnl Now sort the flags out based upon their prefixes
|
||||
for arg in $HDF5_SHOW $HDF5_tmp_flags ; do
|
||||
case "$arg" in
|
||||
-I*) echo $HDF5_CPPFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \
|
||||
|| HDF5_CPPFLAGS="$HDF5_CPPFLAGS $arg"
|
||||
;;
|
||||
-L*) echo $HDF5_LDFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \
|
||||
|| HDF5_LDFLAGS="$HDF5_LDFLAGS $arg"
|
||||
;;
|
||||
-l*) echo $HDF5_LIBS | $GREP -e "$arg" 2>&1 >/dev/null \
|
||||
|| HDF5_LIBS="$HDF5_LIBS $arg"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
HDF5_LIBS="-lhdf5 $HDF5_LIBS"
|
||||
AC_MSG_RESULT([yes (version $[HDF5_VERSION])])
|
||||
|
||||
dnl See if we can compile
|
||||
AC_LANG_PUSH([C])
|
||||
ax_lib_hdf5_save_CC=$CC
|
||||
ax_lib_hdf5_save_CPPFLAGS=$CPPFLAGS
|
||||
ax_lib_hdf5_save_LIBS=$LIBS
|
||||
ax_lib_hdf5_save_LDFLAGS=$LDFLAGS
|
||||
CC=$HDF5_CC
|
||||
CPPFLAGS=$HDF5_CPPFLAGS
|
||||
LIBS=$HDF5_LIBS
|
||||
LDFLAGS=$HDF5_LDFLAGS
|
||||
AC_CHECK_HEADER([hdf5.h], [ac_cv_hadf5_h=yes], [ac_cv_hadf5_h=no])
|
||||
AC_CHECK_LIB([hdf5], [H5Fcreate], [ac_cv_libhdf5=yes],
|
||||
[ac_cv_libhdf5=no])
|
||||
if test "$ac_cv_hadf5_h" = "no" && test "$ac_cv_libhdf5" = "no" ; then
|
||||
AC_MSG_WARN([Unable to compile HDF5 test program])
|
||||
fi
|
||||
dnl Look for HDF5's high level library
|
||||
AC_HAVE_LIBRARY([hdf5_hl], [HDF5_LIBS="-lhdf5_hl $HDF5_LIBS"], [], [])
|
||||
|
||||
CC=$ax_lib_hdf5_save_CC
|
||||
CPPFLAGS=$ax_lib_hdf5_save_CPPFLAGS
|
||||
LIBS=$ax_lib_hdf5_save_LIBS
|
||||
LDFLAGS=$ax_lib_hdf5_save_LDFLAGS
|
||||
AC_LANG_POP([C])
|
||||
|
||||
AC_MSG_CHECKING([for matching HDF5 Fortran wrapper])
|
||||
dnl Presume HDF5 Fortran wrapper is just a name variant from H5CC
|
||||
H5FC=$(eval echo -n $H5CC | $SED -n 's/cc$/fc/p')
|
||||
if test -x "$H5FC"; then
|
||||
AC_MSG_RESULT([$H5FC])
|
||||
with_hdf5_fortran="yes"
|
||||
AC_SUBST([H5FC])
|
||||
|
||||
dnl Again, pry any remaining -Idir/-Ldir from compiler wrapper
|
||||
for arg in `$H5FC -show`
|
||||
do
|
||||
case "$arg" in #(
|
||||
-I*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS $arg"
|
||||
;;#(
|
||||
-L*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS $arg"
|
||||
dnl HDF5 installs .mod files in with libraries,
|
||||
dnl but some compilers need to find them with -I
|
||||
echo $HDF5_FFLAGS | $GREP -e "-I${arg#-L}" >/dev/null \
|
||||
|| HDF5_FFLAGS="$HDF5_FFLAGS -I${arg#-L}"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
dnl Make Fortran link line by inserting Fortran libraries
|
||||
for arg in $HDF5_LIBS
|
||||
do
|
||||
case "$arg" in #(
|
||||
-lhdf5_hl) HDF5_FLIBS="$HDF5_FLIBS -lhdf5hl_fortran $arg"
|
||||
;; #(
|
||||
-lhdf5) HDF5_FLIBS="$HDF5_FLIBS -lhdf5_fortran $arg"
|
||||
;; #(
|
||||
*) HDF5_FLIBS="$HDF5_FLIBS $arg"
|
||||
;;
|
||||
esac
|
||||
done
|
||||
else
|
||||
AC_MSG_RESULT([no])
|
||||
with_hdf5_fortran="no"
|
||||
fi
|
||||
|
||||
AC_SUBST([HDF5_VERSION])
|
||||
AC_SUBST([HDF5_CC])
|
||||
AC_SUBST([HDF5_CFLAGS])
|
||||
AC_SUBST([HDF5_CPPFLAGS])
|
||||
AC_SUBST([HDF5_LDFLAGS])
|
||||
AC_SUBST([HDF5_LIBS])
|
||||
AC_SUBST([HDF5_FC])
|
||||
AC_SUBST([HDF5_FFLAGS])
|
||||
AC_SUBST([HDF5_FLIBS])
|
||||
AC_SUBST([HDF5_TYPE])
|
||||
AC_DEFINE([HAVE_HDF5], [1], [Defined if you have HDF5 support])
|
||||
fi
|
||||
fi
|
||||
])
|
||||
|
|
@ -7,8 +7,9 @@ Name: @PACKAGE_NAME@
|
|||
Description: TREX Input/Output library
|
||||
URL: https://github.com/trex-coe/trexio
|
||||
Version: @PACKAGE_VERSION@
|
||||
Cflags: -I${includedir} @PKG_CFLAGS@
|
||||
Libs: -L${libdir} -ltrexio -lm @PKG_LIBS@
|
||||
Cflags: -I${includedir}
|
||||
Libs: -L${libdir} -ltrexio
|
||||
Libs.private: @LIBS@
|
||||
Requires: @PKG_HDF5@
|
||||
Requires.private: @PKG_HDF5@
|
||||
|
||||
|
|
|
|||
|
|
@ -706,8 +706,7 @@ trexio_exit_code transform_str (char** dest, const char** src, uint64_t str_max_
|
|||
|
||||
* Templates for front end
|
||||
|
||||
Consider the following block of ~trex.json~:
|
||||
|
||||
Consider the following block of =trex.json=:
|
||||
|
||||
#+begin_src python
|
||||
{
|
||||
|
|
@ -722,7 +721,7 @@ trexio_exit_code transform_str (char** dest, const char** src, uint64_t str_max_
|
|||
|
||||
~TREXIO~ is generated automatically by the ~generator.py~ Python
|
||||
script based on the tree-like configuration provided in the
|
||||
~trex.json~ file. Because of that, generalized templates can be
|
||||
=trex.json= file. Because of that, generalized templates can be
|
||||
implemented and re-used. This approach minimizes the number of bugs
|
||||
as compared with manual copy-paste-modify scheme.
|
||||
|
||||
|
|
@ -758,14 +757,14 @@ trexio_exit_code transform_str (char** dest, const char** src, uint64_t str_max_
|
|||
construction of TREXIO (e.g. ~num~ of ~nucleus~ group becomes
|
||||
~nucleus_num~ and should be accessed accordingly within TREXIO).
|
||||
|
||||
TREXIO generator parses the ~trex.json~ file. TREXIO operates with
|
||||
TREXIO generator parses the =trex.json= file. TREXIO operates with
|
||||
names of variables based on the 1-st (parent group) and 2-nd (child
|
||||
object) levels of ~trex.json~ . The parsed data is divided in 2
|
||||
object) levels of =trex.json= . The parsed data is divided in 2
|
||||
parts:
|
||||
|
||||
1) Dimensioning variables (contain ~num~ in their names). These are always scalar integers.
|
||||
2) Datasets. These can be vectors, matrices or tensors. The types are indicated in ~trex.json~.
|
||||
Currently supported types: int, float. TODO: strings.
|
||||
2) Datasets. These can be vectors, matrices or tensors. The types are indicated in =trex.json=.
|
||||
Currently supported types: int, float and strings.
|
||||
|
||||
For each of the aforementioned objects, TREXIO provides *has*,
|
||||
*read* and *write* functionality. TREXIO supports I/O with single
|
||||
|
|
@ -1402,6 +1401,18 @@ interface
|
|||
end interface
|
||||
#+end_src
|
||||
|
||||
** Sparse data structures
|
||||
|
||||
Sparse data structures are used typically for large tensors such as
|
||||
two-electron integrals. For example, in the =trex.json= file sparse
|
||||
arrays appear as the ~eri~ array:
|
||||
|
||||
#+begin_src python
|
||||
"ao_2e_int" : {
|
||||
"eri_num" : [ "int", [ ] ]
|
||||
"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
|
||||
}
|
||||
#+end_src
|
||||
* Fortran helper/wrapper functions
|
||||
|
||||
The function below adapts the original C-based ~trexio_open~ for Fortran.
|
||||
|
|
|
|||
Loading…
Reference in New Issue