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configure.ac
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# DO NOT EDIT ./configure FILE
# One should edit configure.ac and the run autoconf in this
# directory. Also the resulting "configure" is stored on the git,
# so as to allow people not to install a recent autoconf on their
# system.
# If you modify configure.ac, remember to run
# autoconf and then commit both files to the git repository.
# Make sure that you are using the same autoconf version that is
# installed on GitHub Actions see `.github/workflows/ci.yml`
# and search for `autoconf`. Otherwise, our codecheck job
# on GitHub Actions will complain.
# we require a recent version
# notice that autoconf is not necessary on user's machine, but only
# if one has to update configure.ac
AC_PREREQ([2.69])
AC_INIT([PLUMED], [2])
##################################################################
# In order to add m4 macros, put then in a m4 directory and include them here.
# E.g.:
# m4_include([./m4/m4_ax_openmp.m4])
##################################################################
# Here we define a few useful macros
# PLUMED_CONFIG_ENABLE(variablename,optionname,doc,default)
# notice that variablename and optionname are likely identical,
# they just need to be different with optionname contains a "-"
# (not allowed in shell variable names)
AC_DEFUN([PLUMED_CONFIG_ENABLE], [
m4_bpatsubst([$1],-,_)=
AC_ARG_ENABLE([$1],
AS_HELP_STRING([--enable-$1], [enable $2, default: $3]),
[case "${enableval}" in
(yes) m4_bpatsubst([$1],-,_)=true ;;
(no) m4_bpatsubst([$1],-,_)=false ;;
(*) AC_MSG_ERROR([wrong argument to --enable-$1]) ;;
esac],
[case "$3" in
(yes) m4_bpatsubst([$1],-,_)=true ;;
(no) m4_bpatsubst([$1],-,_)=false ;;
esac]
)
])
# PLUMED_CHECK_CXXFLAG(flag)
# use it to check if a flag is available on this compiler
AC_DEFUN([PLUMED_CHECK_CXXFLAG], [
save_CXXFLAGS="$CXXFLAGS"
CXXFLAGS="$CXXFLAGS $1"
AC_MSG_CHECKING([whether $CXX accepts $1])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([])],
[
AC_LINK_IFELSE([AC_LANG_PROGRAM([])],
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([not linking]); CXXFLAGS="$save_CXXFLAGS"])
],
[AC_MSG_RESULT([no]); CXXFLAGS="$save_CXXFLAGS"]
)
])
# PLUMED_CHECK_CFLAG(flag)
# use it to check if a flag is available on this compiler
AC_DEFUN([PLUMED_CHECK_CFLAG], [
AC_LANG_PUSH(C)
save_CFLAGS="$CFLAGS"
CFLAGS="$CFLAGS $1"
AC_MSG_CHECKING([whether $CC accepts $1])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([])],
[
AC_LINK_IFELSE([AC_LANG_PROGRAM([])],
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([not linking]); CCFLAGS="$save_CCFLAGS"])
],
[AC_MSG_RESULT([no]); CCFLAGS="$save_CCFLAGS"]
)
AC_LANG_POP
])
# PLUMED_CHECK_LDFLAGS(flag)
# use it to check if a flag is available for linking
AC_DEFUN([PLUMED_CHECK_LDFLAGS], [
save_LDFLAGS="$LDFLAGS"
LDFLAGS="$LDFLAGS $1"
AC_MSG_CHECKING([whether LDFLAGS can contain $1])
AC_LINK_IFELSE([AC_LANG_PROGRAM([])],
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([no]); LDFLAGS="$save_LDFLAGS"])
])
# PLUMED_SEARCH_LIBS(function,search-libs[,action-if-found][,action-if-not-found][,other-libraries])
# same as AC_SEARCH_LIBS, but does not try any library unless $libsearch=true
# Should be used instead of AC_SEARCH_LIBS in order to make --disable-libsearch work correctly
AC_DEFUN([PLUMED_SEARCH_LIBS], [
if test "${libsearch}" = true ; then
AC_SEARCH_LIBS([$1],[$2],[$3],[$4],[$5])
else
AC_SEARCH_LIBS([$1],[],[$3],[$4],[])
fi
])
# PLUMED_CHECK_PACKAGE(header,function,define[,library])
# first we check if the header is present. if so, we check if the given function can be found.
# if it cannot be found and the fourth argument (library) has been supplied, we look for it
# in the library. finally, we set the define flag
AC_DEFUN([PLUMED_CHECK_PACKAGE], [
found=ko
$3=no
AC_CHECK_HEADER( [$1],[
PLUMED_SEARCH_LIBS([$2],[$4],[found=ok])
])
if test $found = ok ; then
AC_DEFINE([$3])
$3=yes
else
AC_MSG_WARN([cannot enable $3])
fi
])
# PLUMED_CHECK_CXX_PACKAGE(name,program,define[,library,multiple_libraries])
# Similar to PLUMED_CHECK_PACKAGE but suitable for checking C++ libraries.
# Name is just a string used in the configure log
# program is a string containing a short C++ program that should compiled.
# If present and necessary, library is also linked.
# If multiple_libraries is true check the program using all the libraries specified in `library` rather than as alternatives one at a time.
AC_DEFUN([PLUMED_CHECK_CXX_PACKAGE], [
found=ko
$3=no
if test "${libsearch}" = true ; then
testlibs="$4"
else
testlibs=""
fi
save_LIBS="$LIBS"
# check if multiple libraries are required simultaneously
multiple="no"
if test "$5" = "true"; then
multiple="yes"
all_LIBS=""
for testlib in $testlibs;
do
all_LIBS="$all_LIBS -l$testlib"
done
testlibs=" " # to check only without libraries, and later with all together
fi
# check without libraries
AC_MSG_CHECKING([$1 without extra libs])
AC_LINK_IFELSE([AC_LANG_SOURCE([$2])],
[found=ok]
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([no])]
)
if test "$found" = "ko" ; then
if test "$multiple" = "yes" ; then
AC_MSG_CHECKING([$1 with $all_LIBS])
LIBS="$all_LIBS $LIBS"
AC_LINK_IFELSE([AC_LANG_SOURCE([$2])],
[found=ok]
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([no])]
)
else
for testlib in $testlibs
do
AC_MSG_CHECKING([$1 with -l$testlib])
LIBS="-l$testlib $LIBS"
AC_LINK_IFELSE([AC_LANG_SOURCE([$2])],
[found=ok]
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([no])]
)
if test $found = ok ; then
break
fi
LIBS="$save_LIBS"
done
fi
fi
if test $found = ok ; then
AC_DEFINE([$3])
$3=yes
else
AC_MSG_WARN([cannot enable $3])
LIBS="$save_LIBS"
fi
])
##################################################################
AC_MSG_NOTICE([Optional modules are disabled by default])
rm -f src/*.on src/*.off
AC_ARG_ENABLE([modules],
AS_HELP_STRING([--enable-modules], [all/none/reset or : separated list such as +crystallization:-bias default: reset]),
[
rm -f src/*.on src/*.off
if test "${enableval}" = yes ; then
enableval=reset
fi
if test "${enableval}" = no ; then
enableval=none
fi
for modules_mod in `echo "${enableval}" | sed 's/:/ /g' | sed 's/+/ +/g' | sed 's/-/ -/g'`
do
case "$modules_mod" in
(none)
AC_MSG_NOTICE([Disabling all optional modules])
rm -f src/*.off src/*.on
touch $(grep default-on src/*/module.type | sed "s|/module.type:.*|.off|") ;;
(all)
AC_MSG_NOTICE([Enabling all optional modules])
rm -f src/*.off src/*.off
touch $(grep default-off src/*/module.type | sed "s|/module.type:.*|.on|") ;;
(reset)
AC_MSG_NOTICE([Resetting modules to default])
rm -f src/*.on src/*.off ;;
(-*)
modules_mod=`echo "${modules_mod}" | sed "s|-||"`
if test ! -f src/$modules_mod/module.type ; then
AC_MSG_ERROR([trying to remove module $modules_mod which does not exist])
fi
if grep -q always src/$modules_mod/module.type ; then
AC_MSG_ERROR([trying to remove module $modules_mod which is always enabled])
fi
AC_MSG_NOTICE([Disabling module ${modules_mod}])
rm -f src/$modules_mod.on
touch src/$modules_mod.off ;;
(+*)
modules_mod=`echo "${modules_mod}" | sed "s|+||"`
if test ! -f src/$modules_mod/module.type ; then
AC_MSG_ERROR([trying to add module $modules_mod which does not exist])
fi
AC_MSG_NOTICE([Enabling module ${modules_mod}])
rm -f src/$modules_mod.off
touch src/$modules_mod.on ;;
(*)
if test ! -f src/$modules_mod/module.type ; then
AC_MSG_ERROR([trying to add module $modules_mod which does not exist])
fi
AC_MSG_NOTICE([Enabling module ${modules_mod}])
rm -f src/$modules_mod.off
touch src/$modules_mod.on ;;
esac
done
]
,
[]
)
# set enable flags for ./configure
# This can be disabled when configuring within a package manager
# such as macports to make sure that only libraries explicitly
# listed in LDFLAGS are linked
PLUMED_CONFIG_ENABLE([libsearch],[search for libraries],[yes])
# This can be disabled to avoid the extra tests for static patching.
# In the future, when this is disabled, we could disable the "--static" flag
# of "plumed patch"
PLUMED_CONFIG_ENABLE([static-patch],[allow statically linking plumed],[yes])
PLUMED_CONFIG_ENABLE([doc],[documentation],[yes])
PLUMED_CONFIG_ENABLE([pdfdoc],[pdf version of the manual],[no])
PLUMED_CONFIG_ENABLE([debug],[debugging],[no])
PLUMED_CONFIG_ENABLE([gcov],[gcov to estimate code coverage],[no])
AC_ARG_ENABLE([cxx],
AS_HELP_STRING([--enable-cxx], [17, 20, or 23. To link libraries with headers that need this C++ level. Use --enable-cxx=none to remove -std=c++ flag]),
[
case "${enableval}" in
(11) cxx_level=17 ;;
(14) cxx_level=17 ;;
(17) cxx_level=17 ;;
(20) cxx_level=20 ;;
(23) cxx_level=23 ;;
(none) cxx_level="" ;;
(*) AC_MSG_ERROR([cxx level not supported])
esac
AC_MSG_NOTICE([Selected C++ level: $cxx_level])
],
[
cxx_level="17"
]
)
PLUMED_CONFIG_ENABLE([basic-warnings],[basic warnings],[yes])
PLUMED_CONFIG_ENABLE([fussy],[fussy warnings],[no])
PLUMED_CONFIG_ENABLE([debug-glibcxx],[enable boundary check],[no])
PLUMED_CONFIG_ENABLE([shared],[shared libs],[yes])
PLUMED_CONFIG_ENABLE([dependency-tracking],[dependency tracking],[yes])
PLUMED_CONFIG_ENABLE([no-gnu-unique],[a flag to avoid gnu unique symbols],[yes])
PLUMED_CONFIG_ENABLE([rpath],[store rpath],[no])
PLUMED_CONFIG_ENABLE([absolute-soname],[store absolute soname (Linux only - this is the default behavior on OSX). Only enable for testing!],[no])
PLUMED_CONFIG_ENABLE([absolute-install-name],[store absolute relative (OSX only - disable to have a behavior similar to Linux). Only disable for testing!],[yes])
PLUMED_CONFIG_ENABLE([loader-path],[use @loader_path to find libplumedKernel.dylib (OSX only)],[yes])
PLUMED_CONFIG_ENABLE([bsymbolic],[use -Bsymbolic flag in making shared libraries (Linux only)],[yes])
PLUMED_CONFIG_ENABLE([ld-r],[group object files],[yes])
PLUMED_CONFIG_ENABLE([ar-cr],[use ar to build libplumedWrapper.a],[yes])
PLUMED_CONFIG_ENABLE([static-archive],[try to build libplumed.a for static linking],[yes])
PLUMED_CONFIG_ENABLE([asmjit],[enable embedded asmjit],[yes])
PLUMED_CONFIG_ENABLE([mpi],[search for mpi],[yes])
PLUMED_CONFIG_ENABLE([external-lapack],[search for external lapack],[yes])
PLUMED_CONFIG_ENABLE([external-blas],[search for external blas],[yes])
PLUMED_CONFIG_ENABLE([molfile-plugins],[use molfile_plugins],[yes])
PLUMED_CONFIG_ENABLE([external-molfile-plugins],[search for external molfile_plugins],[yes])
PLUMED_CONFIG_ENABLE([zlib],[search for zlib],[yes])
PLUMED_CONFIG_ENABLE([dlopen],[search for dlopen],[yes])
PLUMED_CONFIG_ENABLE([dladdr],[search for dladdr],[yes])
PLUMED_CONFIG_ENABLE([rtld_default],[search for RTLD_DEFAULT macro],[yes])
PLUMED_CONFIG_ENABLE([subprocess],[search for functions needed to manage a subprocess],[yes])
PLUMED_CONFIG_ENABLE([execinfo],[search for execinfo],[yes])
PLUMED_CONFIG_ENABLE([gsl],[search for gsl],[yes])
PLUMED_CONFIG_ENABLE([boost_graph],[search for boost graph],[no])
PLUMED_CONFIG_ENABLE([boost_serialization],[search for boost serialization],[no])
PLUMED_CONFIG_ENABLE([fftw],[search for fftw],[yes])
PLUMED_CONFIG_ENABLE([python],[search for python],[yes])
PLUMED_CONFIG_ENABLE([pycv],[set up the pycv plugin],[yes])
PLUMED_CONFIG_ENABLE([af_ocl],[search for arrayfire_ocl],[no])
PLUMED_CONFIG_ENABLE([af_cuda],[search for arrayfire_cuda],[no])
PLUMED_CONFIG_ENABLE([af_cpu],[search for arrayfire_cpu],[no])
PLUMED_CONFIG_ENABLE([libtorch],[search for libtorch],[no]) #added by luigibonati
PLUMED_CONFIG_ENABLE([metatensor],[search for metatensor],[no])
PLUMED_CONFIG_ENABLE([openacc],[search for openacc],[no])
AC_ARG_VAR(SOEXT,[extension of dynamic libraries (so/dylib)])
AC_ARG_VAR(STATIC_LIBS,[variables that should be linked statically directly to MD code - configure will add here -ldl if necessary ])
AC_ARG_VAR(LDSHARED,[command for linking shared library - configure will use CXX plus the proper flags ])
AC_ARG_VAR(PYTHON_BIN,[python executable (e.g. python2.7 or /opt/local/bin/python2.7) - default: search for a python executable])
AC_ARG_VAR(BASH_COMPLETION_DIR,[path where bash completion will be installed - default: search with pkg-config])
AC_ARG_VAR(MPIEXEC,[command to run mpi programs in tests - default not specified, which means use PLUMED_MPIRUN env var at runtime for backward compatibility])
# by default use -O flag
# we override the autoconf default (-g) because in release build we do not want to
# include symbol information (obj files are huge)
if test -z "$CXXFLAGS"
then
CXXFLAGS=-O3
fi
# this is a list of common compilers
compilers="g++ c++ cxx icpc"
c_compilers="gcc cc icc"
# on OSX, prefer clang++
case `(uname)` in
(Darwin)
compilers="clang++ $compilers"
c_compilers="clang $c_compilers"
;;
esac
# if searching for MPI, try first mpi-like compilers
if test $mpi = true ; then
compilers="mpic++ mpicxx mpiicpc openmpic++ openmpicxx $compilers"
fi
# do the actual search
AC_PROG_CXX([$compilers])
AC_PROG_CC([$c_compilers])
# also setup Fortran compiler
# this is optional, and can be used in the late part of this
# script to verify that fortran can indeed link properly the
# a c++ library
AC_PROG_FC
# we use C++ for all the autoconf tests
AC_LANG(C++)
if test -z "$LDSHARED" ; then
LDSHARED="$CXX"
fi
AC_MSG_NOTICE([Initial CXX: $CXX])
AC_MSG_NOTICE([Initial CXXFLAGS: $CXXFLAGS])
AC_MSG_NOTICE([Initial CPPFLAGS: $CPPFLAGS])
AC_MSG_NOTICE([Initial CFLAGS: $CFLAGS])
AC_MSG_NOTICE([Initial LDFLAGS: $LDFLAGS])
AC_MSG_NOTICE([Initial LIBS: $LIBS])
AC_MSG_NOTICE([Initial STATIC_LIBS: $STATIC_LIBS])
AC_MSG_NOTICE([Initial LD: $LD])
AC_MSG_NOTICE([Initial LDSHARED: $LDSHARED])
AC_MSG_NOTICE([Initial SOEXT: $SOEXT])
# check C++ flags
if test $shared = true
then
PLUMED_CHECK_CXXFLAG([-fPIC])
PLUMED_CHECK_CFLAG([-fPIC])
fi
if test $basic_warnings = true
then
PLUMED_CHECK_CXXFLAG([-Wall])
PLUMED_CHECK_CXXFLAG([-pedantic])
fi
if test -n "$cxx_level"
then
PLUMED_CHECK_CXXFLAG([-std=c++$cxx_level])
fi
if test $debug = true
then
PLUMED_CHECK_CXXFLAG([-g])
fi
if test $gcov = true
then
CXX="$CXX --coverage"
LDSHARED="$LDSHARED --coverage"
CFLAGS="$CFLAGS --coverage"
PLUMED_CHECK_LDFLAGS([--coverage])
STATIC_LIBS="$STATIC_LIBS --coverage"
fi
if test $fussy = true
then
PLUMED_CHECK_CXXFLAG([-Wextra])
PLUMED_CHECK_CXXFLAG([-Wfloat-equal])
PLUMED_CHECK_CXXFLAG([-Wwrite-strings])
PLUMED_CHECK_CXXFLAG([-Wpointer-arith])
PLUMED_CHECK_CXXFLAG([-Wcast-qual])
PLUMED_CHECK_CXXFLAG([-Wcast-align])
PLUMED_CHECK_CXXFLAG([-Wconversion])
PLUMED_CHECK_CXXFLAG([-Wredundant-decls])
PLUMED_CHECK_CXXFLAG([-Wvariadic-macros])
PLUMED_CHECK_CXXFLAG([-Wold-style-cast])
fi
AC_MSG_CHECKING([whether $CXX declares c++17 support])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([
#if __cplusplus < 201703L
this_compiler_does_not_support_cxx17
#endif
])],
[AC_MSG_RESULT([yes])];
support_cxx17=true,
[AC_MSG_RESULT([no]) ;
support_cxx17=false])
if test "$support_cxx17" = false
then
AC_MSG_WARN([C++17 support is required as of PLUMED 2.10])
AC_MSG_WARN([Your compiler appears not to support C++17])
AC_MSG_WARN([Please change compiler or make sure that everything works correctly])
fi
# We assume now that compiler supports C++11 library
AC_DEFINE([__PLUMED_WRAPPER_LIBCXX11])
AC_SUBST(disable_dependency_tracking)
if test "$dependency_tracking" = true
then
AC_MSG_CHECKING([whether $CXX can generate dependency file with -MM -MF])
dependency=ko
echo "#include \"conftest1.h\"" > conftest.cpp
echo "#include \"conftest2.h\"" > conftest1.h
echo "/* */" > conftest2.h
$CXX $CXXFLAGS -c -MM -MF conftest.d conftest.cpp 1> /dev/null 2> /dev/null
grep conftest2 conftest.d 1> /dev/null 2>/dev/null && dependency=ok
if test "$dependency" = ok ; then
AC_MSG_RESULT([yes])
disable_dependency_tracking=no
else
AC_MSG_RESULT([no])
disable_dependency_tracking=yes
fi
else
disable_dependency_tracking=yes
fi
if test "$disable_dependency_tracking" = yes ; then
AC_MSG_WARN([dependencies tracking disabled - always make clean before make])
else
AC_MSG_NOTICE([dependency tracking enabled])
fi
if test "$no_gnu_unique" = true
then
PLUMED_CHECK_CXXFLAG([-fno-gnu-unique])
fi
#### Compulsory libraries ####
# some of them might be made optional if we find that are not available in some system
AC_MSG_NOTICE([Now we will check compulsory headers and libraries])
PLUMED_CHECK_CXX_PACKAGE([filesystem library],[
#include <filesystem>
#include <iostream>
#include <string>
int main(){
std::filesystem::path path;
for (auto const& dir_entry : std::filesystem::directory_iterator{"a"}) {
std::cout<<std::string(dir_entry.path().filename())<<"\n";
}
return 0;
}
], [__PLUMED_CXX17_FILESYSTEM], [stdc++fs])
if test "$__PLUMED_CXX17_FILESYSTEM" != yes
then
AC_MSG_ERROR([C++17 filesystem library not supported, please check your compiler])
fi
# Then check for blas. This is a bit complicated because we want to allow
# either the version with underscore or the one without
blas_found=
lapack_found=
# external lapack can only work with external blas
# thus, if external blas are disabled also external lapack should be disabled
if test "$external_blas" = false && test "$external_lapack" = true ; then
AC_MSG_NOTICE([Internal blas can only be used with internal lapack])
AC_MSG_NOTICE([Will not search for external lapack])
external_lapack=false
fi
# first look for blas
if test "$external_blas" = true ; then
AC_MSG_CHECKING([whether dgemv_ can be linked with no library])
AC_LINK_IFELSE([AC_LANG_CALL([], [dgemv_])],[
AC_MSG_RESULT([yes])
blas_found=underscore
],[
AC_MSG_RESULT([no])
AC_MSG_CHECKING([whether dgemv_ can be linked with no library])
AC_LINK_IFELSE([AC_LANG_CALL([], [dgemv])],[
AC_MSG_RESULT([yes])
blas_found=nounderscore
],[
AC_MSG_RESULT([no])
PLUMED_SEARCH_LIBS([dgemv_],[blas],[blas_found=underscore],[
PLUMED_SEARCH_LIBS([dgemv],[blas],[blas_found=nounderscore])
])
])
])
fi
# if not found, then use internal lapack and blas
if test -z "$blas_found" ; then
AC_MSG_WARN([using internal lapack and blas, could be inefficient])
fi
# if found, also look for external lapack
if test -n "$blas_found" ; then
AC_DEFINE([__PLUMED_HAS_EXTERNAL_BLAS])
if test "$external_lapack" = true ; then
# Then we look for lapack using same underscoring
case "$blas_found" in
(underscore) search_for=dsyevr_ ;;
(nounderscore) search_for=dsyevr ;;
esac
PLUMED_SEARCH_LIBS( [$search_for],[lapack],[lapack_found=yes])
fi
# if not found, then use internal lapack with external blas
if test -z "$lapack_found" ; then
AC_MSG_WARN([using internal lapack, could be inefficient])
else
AC_DEFINE([__PLUMED_HAS_EXTERNAL_LAPACK])
fi
fi
# in case external blas have been found, take note of their underscoring
# notice that this applies also when external blas are used with internal lapack
# in the latter case, also (internal) lapack names will be underscored consistently
if test "$blas_found" = nounderscore
then
AC_DEFINE([F77_NO_UNDERSCORE])
fi
if test -n "$blas_found" ; then
AC_DEFUN([PLUMED_TEST_SDOT],[
#if ! defined(F77_NO_UNDERSCORE)
#define sdot sdot_
#endif
extern "C"{
$1 sdot(int *n, float *dx, int *incx, float *dy, int *incy);
}
int main(){
int size=5;
// notice that [[]] is required to cheat autoconf
float af[[5]],bf[[5]];
for(unsigned i=0;i<size;i++){
af[[i]]=size;
bf[[i]]=size-i;
}
int inca=1;
int incb=1;
$1 f=sdot(&size,af,&inca,bf,&incb)-75;
if(f*f<1e-10) return 0;
else return 1;
}
])
AC_MSG_CHECKING([whether sdot returns float])
AC_RUN_IFELSE([AC_LANG_SOURCE([PLUMED_TEST_SDOT([float])])],
[ sdot_returns_float=yes ; AC_MSG_RESULT([yes]) ],
[ sdot_returns_float=no ; AC_MSG_RESULT([no]) ],
[ AC_MSG_RESULT([not checked (cross compiling)]) ]
)
if test "$sdot_returns_float" = no ;
then
AC_MSG_CHECKING([whether sdot returns double])
AC_RUN_IFELSE([AC_LANG_SOURCE([PLUMED_TEST_SDOT([double])])],
[ sdot_returns_double=yes ; AC_MSG_RESULT([yes]) ],
[ sdot_returns_double=no ; AC_MSG_RESULT([no]) ],
[ AC_MSG_RESULT([not checked (cross compiling)]) ]
)
fi
if test "$sdot_returns_double" = yes ; then
AC_MSG_NOTICE([Setting workaround for blas float functions returning double])
AC_DEFINE(__PLUMED_BLAS_RETURNS_FLOAT,double)
if test -n "$lapack_found" ; then
AC_MSG_NOTICE([Setting workaround for lapack float functions returning double])
AC_DEFINE(__PLUMED_LAPACK_RETURNS_FLOAT,double)
fi
else if test "$sdot_returns_float" = no && test "$sdot_returns_double" = no ;
then
AC_MSG_WARN([There is a problem with your blas implementation])
fi
fi
fi
#### End of compulsory libraries ####
#### Optional libraries ####
AC_MSG_NOTICE([Now we will check for optional headers and libraries])
#############################################################
# I add the possibility to completely remove molfile_plugins
# I would like to be 100% that the molfile module compiles
# correctly on all machines
# In case of problem, it is sufficient to configure with
# ./configure --disable-molfile-plugins
# GB
#############################################################
if test $molfile_plugins = true ; then
# Check for molfile_plugins and use internal fallback if not found. TG
# We always have molfile, now
AC_DEFINE([__PLUMED_HAS_MOLFILE_PLUGINS])
if test "$external_molfile_plugins" = true ; then
PLUMED_CHECK_PACKAGE([libmolfile_plugin.h],[molfile_dcdplugin_init],[__PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS],molfile_plugin)
if test "$__PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS" != yes ; then
AC_MSG_WARN([using internal molfile_plugins, which only support dcd/xtc/trr/trj/crd files])
else
AC_DEFINE([__PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS])
fi
fi
fi
# this is special and is also attached to STATIC_LIBS
# this flag should be used also when linking MD engines to allow plumed
# to be loaded later
AC_CHECK_LIB([dl],dlopen, [STATIC_LIBS="-ldl $STATIC_LIBS"] [LIBS="-ldl $LIBS"])
PLUMED_CHECK_PACKAGE([dlfcn.h],[dladdr],[__PLUMED_HAS_DLADDR])
mpi_found=ko
# optional libraries follow
if test $mpi = true ; then
PLUMED_CHECK_PACKAGE([mpi.h],[MPI_Init],[__PLUMED_HAS_MPI])
if test "$__PLUMED_HAS_MPI" = yes; then
mpi_found=ok
fi
else
mpi_found=ko
fi
# search for openmp is automatically disabled by autoconf
# when configuring with --disable-openmp
AC_OPENMP
if test $asmjit = true ; then
AC_MSG_CHECKING([whether architecture is X86/X64])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([
#if !(defined(_M_IX86 ) || defined(__X86__ ) || defined(__i386 ) || \
defined(__IA32__) || defined(__I86__ ) || defined(__i386__) || \
defined(__i486__) || defined(__i586__) || defined(__i686__) || \
defined(_M_X64 ) || defined(__x86_64) || defined(__x86_64__) || \
defined(_M_AMD64) || defined(__amd64 ) || defined(__amd64__ ))
this_is_not_x86_x64
#endif
])],
[AC_MSG_RESULT([yes])];
x86_x64=true,
[AC_MSG_RESULT([no]) ;
x86_x64=false])
fi
if test $asmjit = true && test $x86_x64 = false ; then
AC_MSG_WARN([asmjit does not support this architecture, it will be disabled])
asmjit=false
fi
if test $asmjit = true ; then
found=ko
# asmjit calls clock_gettime and thus should be linked to rt on Linux
if test `(uname)` = Linux ; then
PLUMED_SEARCH_LIBS([clock_gettime],[rt],[found=ok])
else
found=ok
fi
if test "$found" = ok ; then
AC_MSG_NOTICE([Enabling embedded asmjit])
AC_DEFINE([__PLUMED_HAS_ASMJIT])
else
AC_MSG_WARN([cannot link clock_gettime on this Linux, asmjit will not be enabled])
fi
fi
if test $dlopen = true ; then
PLUMED_CHECK_PACKAGE([dlfcn.h],[dlopen],[__PLUMED_HAS_DLOPEN])
fi
if test $rtld_default = true ; then
PLUMED_CHECK_CXX_PACKAGE([RTLD_DEFAULT],[
#include <dlfcn.h>
int
main ()
{
void* f=dlsym(RTLD_DEFAULT,"path");
return 0;
}
], [__PLUMED_HAS_RTLD_DEFAULT])
fi
if test $subprocess = true ; then
PLUMED_CHECK_CXX_PACKAGE([subprocess],[
/* random program calling all the functions needed to manage a subprocess */
#include <cstdio>
#include <unistd.h>
#include <csignal>
int
main ()
{
// notice that [[]] is required to cheat autoconf
int cp[[2]];
FILE* fp;
char* arr[[3]];
arr[[0]]=NULL;
arr[[1]]=NULL;
arr[[2]]=NULL;
arr[[3]]=NULL;
if(pipe(cp)>=0)
if(fork()>=0)
if(close(1)>=0)
if(dup(cp[[1]])>=0) {
fp=fdopen(cp[[0]],"w");
execv(arr[[0]],arr);
}
auto p=fork();
kill(p,SIGINT);
kill(p,SIGCONT);
kill(p,SIGSTOP);
return 0;
}
], [__PLUMED_HAS_SUBPROCESS])
fi
if test $execinfo = true ; then
PLUMED_CHECK_PACKAGE([execinfo.h],[backtrace],[__PLUMED_HAS_EXECINFO])
fi
if test $zlib = true ; then
PLUMED_CHECK_PACKAGE([zlib.h],[gzopen],[__PLUMED_HAS_ZLIB],[z])
fi
if test $gsl = true ; then
found=ko
PLUMED_SEARCH_LIBS([cblas_dgemv],[gslcblas], [
AC_CHECK_HEADER( [gsl/gsl_vector.h], [
PLUMED_SEARCH_LIBS([gsl_vector_alloc],[gsl],[found=ok])
])
])
if test $found = ok ; then
AC_DEFINE([__PLUMED_HAS_GSL])
else
AC_MSG_WARN([cannot enable __PLUMED_HAS_GSL])
fi
fi
if test $boost_graph = true ; then
PLUMED_CHECK_CXX_PACKAGE([boost graph],[
#include <boost/graph/graph_utility.hpp>
#include <boost/graph/adjacency_matrix.hpp>
int
main ()
{
boost::adjacency_matrix<boost::directedS> a(1);
;
return 0;
}
], [__PLUMED_HAS_BOOST_GRAPH])
fi
if test $boost_serialization = true ; then
PLUMED_CHECK_CXX_PACKAGE([boost serialization],[
#include <fstream>
#include <boost/archive/text_oarchive.hpp>
int main() {
std::ofstream ofs("filename");
boost::archive::text_oarchive oa(ofs);
return 0;
}
], [__PLUMED_HAS_BOOST_SERIALIZATION],[boost_serialization boost_serialization-mt])
# notice: macports install libraries with -mt suffix
fi
if test $fftw = true ; then
PLUMED_CHECK_PACKAGE([fftw3.h],[fftw_execute],[__PLUMED_HAS_FFTW],[fftw3])
fi
# python executable: if any of CYTHON_FOUND or PLUMED_CAN_PYCV is on will store
# the python executable
AC_SUBST(PYTHON_BIN)
# set if PYTHON_BIN has Cython in its environment
AC_SUBST(CYTHON_FOUND)
# definitions and variables related to pycv and in general embedding python
AC_SUBST(PLUMED_CAN_PYCV)
AC_SUBST(PYBIND11_CFLAGS)
AC_SUBST(PYTHON_LDFLAGS)
AC_SUBST(PYTHON_CFLAGS)
# if PYTHON_BIN is defined, it is expected to be the full path to python
# Otherwise, search from a list of names:
if test -z "$PYTHON_BIN" ; then
AC_CHECK_PROGS([PYTHON_BIN],[python3])
fi
if test -n "$PYTHON_BIN" ; then
AC_MSG_NOTICE([Python executable is $PYTHON_BIN])
if test $pycv = true ; then
AC_MSG_CHECKING([pycv: support for required python modules (python3, pybind11, numpy)])
testimport="
import numpy
import pybind11
#no need to check for python3, if you have python2, you don't have pybind11 (and vice-versa)
"
if echo "$testimport" | "$PYTHON_BIN" 1>/dev/null 2>/dev/null; then
pyver=$($PYTHON_BIN -c "import sysconfig;print(sysconfig.get_config_var('VERSION'))")
python_config=python${pyver}-config
if ${python_config} --ldflags --embed 1>/dev/null 2>/dev/null ;then
AC_MSG_RESULT([yes])
PYBIND11_CFLAGS="$($PYTHON_BIN -m pybind11 --includes) -fvisibility=hidden"
PYTHON_CFLAGS=$(${python_config} --cflags --embed)
PYTHON_LDFLAGS=$(${python_config} --ldflags --embed)
#TODO: conda_fixup
PLUMED_CAN_PYCV=yes
else
AC_MSG_RESULT([no])
AC_MSG_WARN([cannot enable pycv])
AC_MSG_WARN(["PyCV needs python to be embeddable, please rebuild python"])
fi
else
AC_MSG_RESULT([no])
AC_MSG_WARN([cannot enable pycv])
fi
else
AC_MSG_WARN([cannot enable pycv])
fi
if test $python = true ; then
AC_MSG_CHECKING([python wrapper: support for required python modules (python3, setuptools, cython)])
testimport="
from setuptools import setup
from setuptools import Extension
from Cython.Build import cythonize
import sys
if sys.version_info < (3,):
raise ImportError('PLUMED>= 2.6 only supports Python 3')
"
if echo "$testimport" | "$PYTHON_BIN" 1>/dev/null 2>/dev/null; then
AC_MSG_RESULT([yes])
AC_DEFINE([__PLUMED_HAS_PYTHON])
CYTHON_FOUND=yes
else
AC_MSG_RESULT([no])
AC_MSG_WARN([cannot enable python interface])
fi
else
AC_MSG_WARN([cannot enable python interface])
fi
fi
if test "${PLUMED_CAN_PYCV}" != yes && test "${CYTHON_FOUND}" != yes; then
#this deactivate python bin if no package was found
PYTHON_BIN=
fi
if test "$af_ocl" = true ; then
PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE],[afopencl])
PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE_OCL],[afopencl])
fi
if test "$af_cuda" = true ; then
PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE],[afcuda])
PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE_CUDA],[afcuda])
fi
if test "$af_cpu" = true ; then
PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE],[afcpu])
fi
# metatensor requires libtorch
if test $metatensor = true ; then
libtorch=true;
fi
#added by luigibonati
if test $libtorch = true ; then
# disable as-needed in linking libraries (both static and shared)
PLUMED_CHECK_LDFLAGS([-Wl,--no-as-needed])
# CUDA and CPU libtorch libs have different libraries
# first test CUDA program
PLUMED_CHECK_CXX_PACKAGE([libtorch_cuda],[
#include <torch/torch.h>
#include <torch/script.h>
#include <torch/cuda.h>
int main() {
std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
torch::Tensor tensor = torch::rand({2, 3});
torch::Device device = torch::kCPU;
device = torch::kCUDA;
tensor.to(device);
return 0;
}
], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 c10_cuda torch_cuda ], [true])
# if not found test CPU version
if test "$__PLUMED_HAS_LIBTORCH" = no; then
# AC_MSG_NOTICE([CUDA-enabled libtorch not found (or devices not available), trying with CPU version.])
PLUMED_CHECK_CXX_PACKAGE([libtorch_cpu],[
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});
return 0;
}
], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 ], [true])
fi
fi
if test $metatensor = true ; then
# find metatensor and metatensor_torch
PLUMED_CHECK_CXX_PACKAGE([metatensor],[
// torch header creates a lot a pedantic warnings, which we can't do anything about
// we disable them to make finding the relevant part in the config.log easier
#pragma GCC diagnostic push
#pragma GCC diagnostic ignored "-Wpedantic"
#pragma GCC diagnostic ignored "-Wunused-parameter"
#pragma GCC diagnostic ignored "-Wfloat-equal"
#pragma GCC diagnostic ignored "-Wfloat-conversion"
#pragma GCC diagnostic ignored "-Wimplicit-float-conversion"
#pragma GCC diagnostic ignored "-Wimplicit-int-conversion"
#pragma GCC diagnostic ignored "-Wshorten-64-to-32"
#pragma GCC diagnostic ignored "-Wsign-conversion"
#pragma GCC diagnostic ignored "-Wold-style-cast"
#include <torch/torch.h>
#include <torch/script.h>
#pragma GCC diagnostic pop
#include <metatensor/torch.hpp>
#if METATENSOR_TORCH_VERSION_MAJOR != 0 || METATENSOR_TORCH_VERSION_MINOR != 5
#error "this code is only compatible with metatensor-torch >=0.5.1,<0.6"
#endif
int main() {
metatensor_torch::version();
return 0;
}
], [__PLUMED_HAS_METATENSOR], [metatensor metatensor_torch], [true])
fi