# EPLF computes the Electron Pair Localization Function # Copyright (C) 2009 Anthony SCEMAMA, CNRS # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License along # with this program; if not, write to the Free Software Foundation, Inc., # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # Anthony Scemama # LCPQ - IRSAMC - CNRS # Universite Paul Sabatier # 118, route de Narbonne # 31062 Toulouse Cedex 4 # scemama@irsamc.ups-tlse.fr # -*- Autoconf -*- # Process this file with autoconf to produce a configure script. VERSION=[`. version ; echo $VERSION`] AC_SUBST([VERSION]) AC_REVISION([$Revision: $VERSION $]) AC_PREREQ([2.50]) AC_INIT([EPLF], [], [scemama@irsamc.ups-tlse.fr],[eplf],[https://gitlab.com/scemama/eplf]) AC_SYS_LONG_FILE_NAMES EPLF_PATH=`pwd` AC_SUBST(EPLF_PATH) EXE=$EPLF_PATH/bin/eplf AC_SUBST(EXE) AC_CONFIG_SRCDIR([src/main.irp.f]) AC_CONFIG_FILES([make.config]) AC_PREFIX_DEFAULT([./]) AC_PROG_LN_S AC_PROG_RANLIB AC_PROG_CC # Check for curl AC_CHECK_PROGS([CURL],[curl],[]) ###################################################### # Check for python AC_CHECK_PROGS([PYTHON],[python3],[]) if [[ -z $PYTHON ]] ; then AC_MSG_ERROR([Python3 should be installed]) fi ###################################################### # IRPF90 compiler AC_CHECK_PROGS([IRPF90],[irpf90],[]) if [[ -z $IRPF90 ]] ; then AC_MSG_ERROR([IRPF90 should be installed: python3 -m pip install irpf90]) fi ###################################################### # Check for MPI EPLF_HAS_MPI=0 if [[ -z "$STATIC" ]] ; then AC_CHECK_PROGS([MPIRUN],[mpirun mpiexec],[]) if [[ ! -z $MPIRUN ]] ; then MPIRUN=`which $MPIRUN` fi AC_CHECK_PROGS([MPIFC],[mpif90],[]) if [[ -z $MPIFC ]] ; then echo "**************************" echo "Warning: MPI not found. You can get OpenMPI at:" echo "http://www.open-mpi.org/software/ompi/v1.4/downloads/openmpi-1.4.1.tar.gz" echo "**************************" else EPLF_HAS_MPI=1 fi fi AC_SUBST([EPLF_HAS_MPI]) # Test if Static zlib is present # ------------------------------ AC_CHECK_LIB([z],[gzclose],[STATIC=1],[STATIC=0],[-static]) STATIC_LIB="../EZFIO/lib/libezfio_irp.a" SHARED_LIB="-L../EZFIO/lib -lezfio" # Test Fortran # ------------ AC_LANG([Fortran]) AC_PROG_FC([mpif90 ifort gfortran],[Fortran 90]) AC_PROG_FC_C_O AC_FC_SRCEXT([F90]) AC_FC_FREEFORM case $FC in mpif90*) FCFLAGS="-fPIC -O2 -ffree-line-length-none -ffast-math " IRPF90="$IRPF90 -DMPI" ;; ifort*) FCFLAGS="-O2 -xHost -ip" if test $STATIC == 1 ; then FCFLAGS="$FCFLAGS -static-intel -static-libgcc -static" fi ;; gfortran*) FCFLAGS="-fPIC -O2 -ffast-math -ffree-line-length-none" if test $STATIC == 0 ; then FCFLAGS="$FCFLAGS -static-libgcc -static" fi ;; esac AC_SUBST([FC]) AC_SUBST([IRPF90]) AC_SUBST([FCFLAGS]) # Write make.config if [[ $STATIC = 1 ]] ; then LIB="$STATIC_LIB -lz" else LIB="$SHARED_LIB -lz" AC_MSG_WARN([ ===================================================== Using shared library. Add $EPLF_PATH/EZFIO/lib/ to the LD_LIBRARY_PATH environment variable. ===================================================== ]) fi AC_SUBST([LIB]) cd $EPLF_PATH echo "export EPLF_PATH=$EPLF_PATH" > $HOME/.eplfrc echo "export LD_LIBRARY_PATH=\$EPLF_PATH/EZFIO/lib/:\$LD_LIBRARY_PATH" >> $HOME/.eplfrc echo "export PATH=\$EPLF_PATH/bin/":\$PATH >> $HOME/.eplfrc echo "export PATH=\$EPLF_PATH/scripts/:\$PATH" >> $HOME/.eplfrc echo "export EPLF_HAS_MPI=$EPLF_HAS_MPI" >> $HOME/.eplfrc echo "export EPLF_MPIRUN=$MPIRUN" >> $HOME/.eplfrc echo "************************************" echo "To finish the installation:" echo "1) Add the following line to your $HOME/.bashrc file:" echo ". $HOME/.eplfrc" echo "2) Execute" echo ". $HOME/.eplfrc" echo "make" echo "************************************" AC_OUTPUT