diff --git a/configure.ac b/configure.ac index 2b9643f..ae24f4b 100644 --- a/configure.ac +++ b/configure.ac @@ -20,145 +20,88 @@ AC_SUBST([VERSION_MAJOR]) AC_SUBST([VERSION_MINOR]) AC_SUBST([VERSION_PATCH]) -# Checks for programs. + + +## ------------------- +## Checks for programs +## ------------------- + AC_LANG(C) AC_PROG_CC -# Make sure the c compiler supports C99 + +# C99 support m4_version_prereq([2.70],[], [AC_PROG_CC_C99]) -AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])]) +AS_IF([test "$ac_cv_prog_cc_c99" = "no"], + [AC_MSG_ERROR([The compiler does not support C99])]) AC_PROG_CC_C_O +# Fortran AC_PROG_FC AC_FC_FREEFORM AC_FC_SRCEXT([f90]) - AC_PROG_FC_C_O +AC_FC_LIBRARY_LDFLAGS + +# pkg-config +PKG_PROG_PKG_CONFIG() +PKG_CFLAGS="" + AC_PROG_INSTALL AC_PROG_LIBTOOL AC_PROG_LN_S -PKG_PROG_PKG_CONFIG() -PKG_LIBS="" -PKG_CFLAGS="" - -AC_FC_LIBRARY_LDFLAGS +## --------- +## Libraries +## --------- -# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]: -# ./configure [--with-hdf5 or --with-hdf5=yes] -# Configure with user-provided path to HDF5: -# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial -# Configure without HDF5: -# ./configure --without-hdf5 [or --with-hdf5=no] - -# when configure complains about missing install-sh or install.sh, execute: -# automake --add-missing --copy - -# Checks for basic libraries. -AC_CHECK_LIB([m], [sqrt]) # Checks for basic header files. AC_CHECK_HEADERS([fcntl.h inttypes.h stdint.h stdlib.h string.h unistd.h]) -# Search for pthread -have_pthreads=no -AC_SEARCH_LIBS([pthread_create], [pthread], [have_pthreads=yes]) -if test "x${have_pthreads}" = xyes; then - AC_CHECK_HEADERS([pthread.h], [], [have_pthreads=no]) - PKG_LIBS="${PKG_LIBS} -lpthread" -fi +### HDF5 +### ---- -if test "x${have_pthreads}" = xno; then -AC_MSG_ERROR([ - ------------------------------------------ - The pthread library and header file - required to build TREXIO. Stopping... - Check 'config.log' for more information. - ------------------------------------------]) -fi +# Configure with HDF5 (default: --with-hdf5 using pkg-config) [optional]: +# ./configure [--with-hdf5 or --with-hdf5=yes] + +# Configure with user-provided path to HDF5: +# ./configure --with-hdf5=/usr/lib/x86_64-linux-gnu/hdf5/serial + +# Configure without HDF5: +# ./configure --without-hdf5 [or --with-hdf5=no] -AC_ARG_WITH([hdf5], - AS_HELP_STRING([--with-hdf5], - [Include HDF5 functionality @<:@default: yes@:>@])], - [hdf5=${withval}], - [hdf5=yes]) PKG_HDF5="" -if test "x${hdf5}" = xno; then +AX_LIB_HDF5([serial]) + +if test "x${with_hdf5}" = xno; then AC_MSG_WARN([ ------------------------------------------ Configuring with the HDF5 library is recommended to build efficient TREXIO. ------------------------------------------]) - -elif test "x${hdf5}" = xyes; then - - # Check if HDF5 is already configured (e.g. after calling `module load hdf5-`) - AC_CHECK_HEADERS([hdf5_hl.h]) - AC_CHECK_LIB([hdf5_hl], [H5LTfind_dataset], [], [have_hdf5_hl=no]) - - AC_CHECK_HEADERS([hdf5.h]) - AC_CHECK_LIB([hdf5], [H5open], [], [have_hdf5=no]) - - if test "x${have_hdf5}" = xno; then - # If HDF5 is not configured, try using pkg-config - PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8]) - CFLAGS="$(pkg-config --cflags hdf5) ${CFLAGS}" - LDFLAGS="$(pkg-config --libs hdf5) -lhdf5_hl ${LDFLAGS}" - PKG_HDF5="hdf5" - PKG_LIBS="${PKG_LIBS} -lhdf5_hl" - else - PKG_HDF5="" - PKG_LIBS="${PKG_LIBS} ${HDF5_LIBS} -lhdf5_hl" - PKG_CFLAGS="${PKG_CFLAGS} ${HDF5_CFLAGS}" - CFLAGS="${HDF5_LIBS} ${CFLAGS}" - LDFLAGS="${HDF5_CFLAGS} -lhdf5_hl ${LDFLAGS}" - fi - -else - - if test "x${hdf5}" = x; then - AC_MSG_ERROR([ - ------------------------------------------ - The path to HDF5 library is required. - Maybe you forgot to pass --with-hdf5="/your/path/" to configure script. - Stopping... - ------------------------------------------]) - fi - - CPPFLAGS="-I${hdf5}/include ${CPPFLAGS}" - LDFLAGS="-L${hdf5} ${LDFLAGS}" - - AC_CHECK_HEADERS([hdf5_hl.h]) - AC_CHECK_LIB([hdf5_hl], [H5LTfind_dataset], [], [have_hdf5_hl=no]) - - AC_CHECK_HEADERS([hdf5.h]) - AC_CHECK_LIB([hdf5], [H5open], [], [have_hdf5=no]) - - PKG_HDF5="" - PKG_LIBS="${PKG_LIBS} -L${hdf5} -lhdf5_hl" - PKG_CFLAGS="${PKG_CFLAGS} -I${hdf5}/include" fi + +CFLAGS="${HDF5_CFLAGS} ${CFLAGS}" +CPPFLAGS="${HDF5_CPPFLAGS} ${CPPFLAGS}" +LDFLAGS="${HDF5_LDFLAGS} ${LDFLAGS}" +LIBS="${HDF5_LIBS} ${LIBS}" + + +# Check if hdf5 if available with pkg-config + +PKG_CHECK_MODULES([HDF5], [hdf5 >= 1.8], [ + PKG_HDF5="hdf5" + ],[ + PKG_HDF5="" + ]) + PKG_CFLAGS="${PKG_CFLAGS}" + AC_SUBST([PKG_HDF5]) -AC_SUBST([PKG_LIBS]) AC_SUBST([PKG_CFLAGS]) -# add -fPIC if not present in CFLAGS, necessary to compile TREXIO -# TODO: replace with AM_CFLAGS for appropriate targer once Automake is introduced -case "${CFLAGS}" in - *-fPIC*) - ;; - *) - AC_MSG_WARN([ - ------------------------------------------ - Adding -fPIC option to CFLAGS. - This is necessary to build TREXIO. - ------------------------------------------]) - CFLAGS="${CFLAGS} -fPIC" - ;; -esac - # Checks for typedefs, structures, and compiler characteristics. AC_TYPE_INT32_T AC_TYPE_INT64_T @@ -194,6 +137,19 @@ if test "x${TREXIO_DEVEL}" != "x"; then fi +## Libm +## ---- + +AC_SEARCH_LIBS([sqrt], [m], [], AC_MSG_ERROR([The libm library is required])) +AC_CHECK_HEADERS([math.h]) + +### pthread +### ------- + +AC_SEARCH_LIBS([pthread_create], [pthread], [], AC_MSG_ERROR([The pthread library is required])) +AC_CHECK_HEADERS([pthread.h]) + + AC_CONFIG_FILES([Makefile pkgconfig/trexio.pc]) AC_OUTPUT @@ -203,23 +159,22 @@ echo \ ${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${TREXIO_DEVEL} -Prefix: '${prefix}'. - -CC: ${CC} -CPPFLAGS: ${CPPFLAGS} -CFLAGS: ${CFLAGS} -FC: ${FC} -FCLAGS: ${FCFLAGS} -LDFLAGS: ${LDFLAGS} -LIBS: ${LIBS} +Prefix ........: ${prefix} +CC ............: ${CC} +CPPFLAGS ......: ${CPPFLAGS} +CFLAGS ........: ${CFLAGS} +FC ............: ${FC} +FCLAGS ........: ${FCFLAGS} +LDFLAGS .......: ${LDFLAGS} +LIBS ..........: ${LIBS} Package features: - Compilation with HDF5: ${hdf5} + Compilation with HDF5: ${with_hdf5} Now type 'make @<:@@:>@' where the optional is: - all - build C and Fortran APIs - check - check C and Fortran APIs - clean - clean the produced files + all - build C library and Fortran binding + check - run unit tests + install - install the library --------------------------------------------------" diff --git a/m4/ax_lib_hdf5.m4 b/m4/ax_lib_hdf5.m4 new file mode 100644 index 0000000..074c2a8 --- /dev/null +++ b/m4/ax_lib_hdf5.m4 @@ -0,0 +1,323 @@ +# =========================================================================== +# https://www.gnu.org/software/autoconf-archive/ax_lib_hdf5.html +# =========================================================================== +# +# SYNOPSIS +# +# AX_LIB_HDF5([serial/parallel]) +# +# DESCRIPTION +# +# This macro provides tests of the availability of HDF5 library. +# +# The optional macro argument should be either 'serial' or 'parallel'. The +# former only looks for serial HDF5 installations via h5cc. The latter +# only looks for parallel HDF5 installations via h5pcc. If the optional +# argument is omitted, serial installations will be preferred over +# parallel ones. +# +# The macro adds a --with-hdf5 option accepting one of three values: +# +# no - do not check for the HDF5 library. +# yes - do check for HDF5 library in standard locations. +# path - complete path to the HDF5 helper script h5cc or h5pcc. +# +# If HDF5 is successfully found, this macro calls +# +# 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) +# +# and sets with_hdf5="yes". Additionally, the macro sets +# with_hdf5_fortran="yes" if a matching Fortran wrapper script is found. +# Note that Autoconf's Fortran support is not used to perform this check. +# H5CC and H5FC will contain the appropriate serial or parallel HDF5 +# wrapper script locations. +# +# If HDF5 is disabled or not found, this macros sets with_hdf5="no" and +# with_hdf5_fortran="no". +# +# Your configuration script can test $with_hdf to take any further +# actions. HDF5_{C,CPP,LD}FLAGS may be used when building with C or C++. +# HDF5_F{FLAGS,LIBS} should be used when building Fortran applications. +# +# To use the macro, one would code one of the following in "configure.ac" +# before AC_OUTPUT: +# +# 1) dnl Check for HDF5 support +# AX_LIB_HDF5() +# +# 2) dnl Check for serial HDF5 support +# AX_LIB_HDF5([serial]) +# +# 3) dnl Check for parallel HDF5 support +# AX_LIB_HDF5([parallel]) +# +# One could test $with_hdf5 for the outcome or display it as follows +# +# echo "HDF5 support: $with_hdf5" +# +# You could also for example, override the default CC in "configure.ac" to +# enforce compilation with the compiler that HDF5 uses: +# +# AX_LIB_HDF5([parallel]) +# if test "$with_hdf5" = "yes"; then +# CC="$HDF5_CC" +# else +# AC_MSG_ERROR([Unable to find HDF5, we need parallel HDF5.]) +# fi +# +# The HDF5_TYPE environment variable returns "parallel" or "serial", +# depending on which type of library is found. +# +# LICENSE +# +# Copyright (c) 2009 Timothy Brown +# Copyright (c) 2010 Rhys Ulerich +# +# Copying and distribution of this file, with or without modification, are +# permitted in any medium without royalty provided the copyright notice +# and this notice are preserved. This file is offered as-is, without any +# warranty. + +#serial 20 + +AC_DEFUN([AX_LIB_HDF5], [ + +AC_REQUIRE([AC_PROG_SED]) +AC_REQUIRE([AC_PROG_AWK]) +AC_REQUIRE([AC_PROG_GREP]) + +dnl Check first argument is one of the recognized values. +dnl Fail eagerly if is incorrect as this simplifies case statements below. +if test "m4_normalize(m4_default([$1],[]))" = "" ; then + : # Recognized value +elif test "m4_normalize(m4_default([$1],[]))" = "serial" ; then + : # Recognized value +elif test "m4_normalize(m4_default([$1],[]))" = "parallel"; then + : # Recognized value +else + AC_MSG_ERROR([ +Unrecognized value for AX[]_LIB_HDF5 within configure.ac. +If supplied, argument 1 must be either 'serial' or 'parallel'. +]) +fi + +dnl Add a default --with-hdf5 configuration option. +AC_ARG_WITH([hdf5], + AS_HELP_STRING( + [--with-hdf5=[yes/no/PATH]], + m4_case(m4_normalize([$1]), + [serial], [location of h5cc for serial HDF5 configuration], + [parallel], [location of h5pcc for parallel HDF5 configuration], + [location of h5cc or h5pcc for HDF5 configuration]) + ), + [if test "$withval" = "no"; then + with_hdf5="no" + elif test "$withval" = "yes"; then + with_hdf5="yes" + else + with_hdf5="yes" + H5CC="$withval" + fi], + [with_hdf5="yes"] +) + +dnl Set defaults to blank +HDF5_CC="" +HDF5_VERSION="" +HDF5_CFLAGS="" +HDF5_CPPFLAGS="" +HDF5_LDFLAGS="" +HDF5_LIBS="" +HDF5_FC="" +HDF5_FFLAGS="" +HDF5_FLIBS="" +HDF5_TYPE="" + +dnl Try and find hdf5 compiler tools and options. +if test "$with_hdf5" = "yes"; then + if test -z "$H5CC"; then + dnl Check to see if H5CC is in the path. + AC_PATH_PROGS( + [H5CC], + m4_case(m4_normalize([$1]), + [serial], [h5cc], + [parallel], [h5pcc], + [h5cc h5pcc]), + []) + else + AC_MSG_CHECKING([Using provided HDF5 C wrapper]) + AC_MSG_RESULT([$H5CC]) + fi + AC_MSG_CHECKING([for HDF5 type]) + AS_CASE([$H5CC], + [*h5pcc], [HDF5_TYPE=parallel], + [*h5cc], [HDF5_TYPE=serial], + [HDF5_TYPE=neither]) + AC_MSG_RESULT([$HDF5_TYPE]) + AC_MSG_CHECKING([for HDF5 libraries]) + if test ! -f "$H5CC" || test ! -x "$H5CC"; then + AC_MSG_RESULT([no]) + AC_MSG_WARN(m4_case(m4_normalize([$1]), + [serial], [ +Unable to locate serial HDF5 compilation helper script 'h5cc'. +Please specify --with-hdf5= as the full path to h5cc. +HDF5 support is being disabled (equivalent to --with-hdf5=no). +], [parallel],[ +Unable to locate parallel HDF5 compilation helper script 'h5pcc'. +Please specify --with-hdf5= as the full path to h5pcc. +HDF5 support is being disabled (equivalent to --with-hdf5=no). +], [ +Unable to locate HDF5 compilation helper scripts 'h5cc' or 'h5pcc'. +Please specify --with-hdf5= as the full path to h5cc or h5pcc. +HDF5 support is being disabled (equivalent to --with-hdf5=no). +])) + with_hdf5="no" + with_hdf5_fortran="no" + else + dnl Get the h5cc output + HDF5_SHOW=$(eval $H5CC -show) + + dnl Get the actual compiler used + HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]1}') + if test "$HDF5_CC" = "ccache"; then + HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]2}') + fi + + dnl h5cc provides both AM_ and non-AM_ options + dnl depending on how it was compiled either one of + dnl these are empty. Lets roll them both into one. + + dnl Look for "HDF5 Version: X.Y.Z" + HDF5_VERSION=$(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 $arg" + ;; + esac + done + else + AC_MSG_RESULT([no]) + with_hdf5_fortran="no" + fi + + AC_SUBST([HDF5_VERSION]) + AC_SUBST([HDF5_CC]) + AC_SUBST([HDF5_CFLAGS]) + AC_SUBST([HDF5_CPPFLAGS]) + AC_SUBST([HDF5_LDFLAGS]) + AC_SUBST([HDF5_LIBS]) + AC_SUBST([HDF5_FC]) + AC_SUBST([HDF5_FFLAGS]) + AC_SUBST([HDF5_FLIBS]) + AC_SUBST([HDF5_TYPE]) + AC_DEFINE([HAVE_HDF5], [1], [Defined if you have HDF5 support]) + fi +fi +]) diff --git a/pkgconfig/trexio.pc.in b/pkgconfig/trexio.pc.in index 69484d4..3897402 100644 --- a/pkgconfig/trexio.pc.in +++ b/pkgconfig/trexio.pc.in @@ -7,8 +7,9 @@ Name: @PACKAGE_NAME@ Description: TREX Input/Output library URL: https://github.com/trex-coe/trexio Version: @PACKAGE_VERSION@ -Cflags: -I${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@ diff --git a/src/templates_front/templator_front.org b/src/templates_front/templator_front.org index 1433fc9..f62cb23 100644 --- a/src/templates_front/templator_front.org +++ b/src/templates_front/templator_front.org @@ -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.