Commit 3103f6da authored by Thomas Purcell's avatar Thomas Purcell
Browse files

First Commit

Refactored C++ SISSO code now running properly.

Further tests are needed to further debug, need to work on memory access and bringing in new features
parent 6ee36043
/usr/share/automake-1.15/COPYING
\ No newline at end of file
/usr/share/automake-1.15/INSTALL
\ No newline at end of file
SUBDIRS = src
ACLOCAL_AMFLAGS = -I m4
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# -*- Autoconf -*-
# Process this file with autoconf to produce a configure script.
AC_PREREQ([2.69])
AC_INIT([sisso],[1.0],[ ])
AM_INIT_AUTOMAKE
AC_CONFIG_SRCDIR([src/main.cpp])
AC_CONFIG_HEADERS([src/sisso_config.h])
AC_LANG([C])
AC_PREFIX_DEFAULT(["/usr/local/sisso"])
AM_INIT_AUTOMAKE([subdir-objects])
m4_include([m4/acx_mpi.m4])
AC_PROG_CC([gcc])
AC_PROG_CXX([g++])
AC_CHECK_LIB([gslcblas],[cblas_dgemm])
AC_CHECK_LIB([gsl],[gsl_sf_coupling_3j])
AC_CHECK_LIB(boost_system, main, , [
AC_CHECK_LIB(boost_system-mt, main, , [
AC_MSG_ERROR("Linking against boost::system library failed.")
])
])
AC_CHECK_LIB(boost_filesystem, main, , [
AC_CHECK_LIB(boost_filesystem-mt, main, , [
AC_MSG_ERROR("Linking against boost::filesystem library failed.")
])
])
AC_CHECK_LIB(boost_serialization, main, , [
AC_CHECK_LIB(boost_serialization-mt, main, , [
AC_MSG_ERROR("Linking against boost::serialization library failed.")
])
])
AC_CHECK_LIB(boost_mpi, main, , [
AC_CHECK_LIB(boost_mpi-mt, main, , [
AC_MSG_ERROR("Linking against boost::mpi library failed.")
])
])
AX_CXX_COMPILE_STDCXX_14([noext])
AC_CONFIG_MACRO_DIR([m4])
AC_ARG_WITH([include], [AS_HELP_STRING([--with-include],[include flags])], [with_include=$withval], [with_include=no])
if test "x${with_include}" != xno; then
CFLAGS="${with_include} ${CFLAGS}"
CXXFLAGS="${with_include} ${CXXFLAGS}"
CPPFLAGS="${with_include} ${CPPFLAGS}"
fi
AC_CHECK_FUNCS([floor])
AC_CHECK_FUNCS([pow])
AC_CHECK_FUNCS([sqrt])
AC_CHECK_HEADER_STDBOOL
AC_TYPE_SIZE_T
#LDFLAGS="$LDFLAGS -lboost_system -lboost_filesystem -lfftw3 -lm"
#lapack and blas
AC_ARG_ENABLE(mkl, [AS_HELP_STRING([--disable-mkl],[disable MKL extensions.])], [use_mkl=no], [use_mkl=yes])
AX_BOOST_BASE([1.40], [], [AC_MSG_ERROR("BOOST version >= 1.4.0 required.")])
AC_LANG_PUSH([C++])
#AC_ARG_WITH(mpi, [AS_HELP_STRING([--with-mpi],[Use MPI. Please make sure mpicxx and mpif90 are in $PATH])], [with_mpi=$withval], [with_mpi=no])
#if test x${with_mpi} = xopenmpi ; then
# echo "..openmpi requested.."
#elif test x${with_mpi} = xintel ; then
# echo "..Intel mpi requested.."
#elif test x${with_mpi} = xmvapich ; then
# echo "..mvapich requested.."
#elif test x${with_mpi} != xno ; then
# AC_MSG_ERROR("Please specify MPI implementation (openmpi, intel, mvapich)")
#fi
#if test x${with_mpi} != xno; then
# ACX_MPI
# AC_PROG_CC([$MPICC])
# AC_PROG_CXX([$MPICXX])
# LIBS="${MPILIBS} ${LIBS}"
# CXXFLAGS="${CXXFLAGS}"
#fi
# LT_INIT([disable-static])
AC_CONFIG_MACRO_DIR([m4])
AC_ARG_WITH([include], [AS_HELP_STRING([--with-include],[include flags])], [with_include=$withval], [with_include=no])
if test "x${with_include}" != xno; then
CFLAGS="${with_include} ${CFLAGS}"
CXXFLAGS="${with_include} ${CXXFLAGS}"
CPPFLAGS="${with_include} ${CPPFLAGS}"
fi
AC_ARG_WITH(blas, [AS_HELP_STRING([--with-blas],[Make sure the BLAS library is in$LDLIBRARY_PATH])], [blas=$withval], [blas=no])
if test x${blas} = xmkl ; then
echo "..Intel's MKL requested.."
AC_CHECK_HEADERS([mkl.h], [], [AC_MSG_ERROR([mkl.h not found or not working])], [])
AC_CHECK_LIB([mkl_core], main, LIBS="-lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl $LIBS", AC_MSG_ERROR([Cannot find Intel Math Kernel Library]), [-lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl])
CFLAGS="-DMKL ${CFLAGS}"
CXXFLAGS="-DMKL ${CXXFLAGS}"
CPPFLAGS="-DMKL ${CPPFLAGS}"
elif test x${blas} = xacml ; then
echo "..AMD's ACML requested.."
AH_TEMPLATE([HAVE_ACML], [the acml library will be linked.])
AC_CHECK_LIB(acml, main, [AC_DEFINE([HAVE_ACML]) LIBS="-lacml $LIBS"], [AC_MSG_ERROR("Linking against acml library failed.")])
CFLAGS="-DACML ${CFLAGS}"
CXXFLAGS="-DACML ${CXXFLAGS}"
CPPFLAGS="-DACML ${CPPFLAGS}"
elif test x${blas} != xno ; then
AC_MSG_ERROR("Please specify a BLAS Library (acml and mkl are known to work)")
fi
if test "x${use_acml}" = xyes; then
AH_TEMPLATE([HAVE_ACML], [the acml library will be linked.])
AC_CHECK_LIB(acml, main, [AC_DEFINE([HAVE_ACML]) LIBS="-lacml $LIBS"], [AC_MSG_ERROR("Linking against acml library failed.")])
fi
AC_CONFIG_FILES([Makefile
src/Makefile
])
AC_OUTPUT
AC_DEFUN([ACX_INTEL_MPI], [
AC_ARG_VAR(MPICC,[MPI C compiler command])
AC_CHECK_PROGS(MPICC, mpiicc, $CC)
acx_mpi_save_CC="$CC"
CC="$MPICC"
AC_SUBST(MPICC)
AC_ARG_VAR(MPICXX,[MPI C++ compiler command])
AC_CHECK_PROGS(MPICXX, mpiicpc, $CXX)
acx_mpi_save_CXX="$CXX"
CXX="$MPICXX"
AC_SUBST(MPICXX)
])
AC_DEFUN([ACX_MPI], [
AC_ARG_VAR(MPICC,[MPI C compiler command])
AC_CHECK_PROGS(MPICC, mpicc, $CC)
acx_mpi_save_CC="$CC"
CC="$MPICC"
AC_SUBST(MPICC)
AC_ARG_VAR(MPICXX,[MPI C++ compiler command])
AC_CHECK_PROGS(MPICXX, mpicxx mpic++, $CXX)
acx_mpi_save_CXX="$CXX"
CXX="$MPICXX"
AC_SUBST(MPICXX)
])
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