2009-12-04 10:42:19 +01:00
|
|
|
# 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 $])
|
|
|
|
|
|
|
|
AC_PREREQ([2.50])
|
|
|
|
|
|
|
|
AC_INIT([EPLF], [], [scemama@irsamc.ups-tlse.fr],[eplf],[http://eplf.sourceforge.net])
|
|
|
|
|
|
|
|
AC_SYS_LONG_FILE_NAMES
|
2010-06-22 15:59:15 +02:00
|
|
|
|
|
|
|
EPLF_PATH=`pwd`
|
|
|
|
AC_SUBST(EPLF_PATH)
|
|
|
|
|
|
|
|
EXE=$EPLF_PATH/bin/eplf
|
|
|
|
AC_SUBST(EXE)
|
2009-12-04 10:42:19 +01:00
|
|
|
|
|
|
|
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
|
|
|
|
|
2010-06-22 15:59:15 +02:00
|
|
|
|
|
|
|
# Check for wget
|
|
|
|
AC_CHECK_PROGS([WGET],[wget],[])
|
|
|
|
|
|
|
|
######################################################
|
|
|
|
# Define download function
|
|
|
|
AC_DEFUN([AC_DOWNLOAD],[{
|
|
|
|
# AC_DOWNLOAD ( VARIABLE, name, url )
|
|
|
|
WHERE=
|
|
|
|
if [[ ! -z $WGET ]] ; then
|
|
|
|
echo ""
|
|
|
|
echo "**************************"
|
|
|
|
echo $2 is not installed
|
|
|
|
echo "**************************"
|
|
|
|
echo "Do you want to download it?"
|
|
|
|
select x in yes no
|
|
|
|
do
|
|
|
|
if [[ ! -z $x ]] ; then
|
|
|
|
break
|
|
|
|
fi
|
|
|
|
done
|
|
|
|
if [[ $x == yes ]] ; then
|
|
|
|
if [[ ! -d "Downloads" ]] ; then
|
|
|
|
mkdir $EPLF_PATH/Downloads
|
|
|
|
fi
|
|
|
|
cd $EPLF_PATH/Downloads
|
|
|
|
mkdir $EPLF_PATH/Downloads/tmp
|
|
|
|
cd $EPLF_PATH/Downloads/tmp
|
|
|
|
wget -nc "$3" && WHERE=`ls -tr | tail -1`
|
|
|
|
mv * $EPLF_PATH/Downloads
|
|
|
|
cd $EPLF_PATH/Downloads
|
|
|
|
rm -rf tmp
|
|
|
|
cd $EPLF_PATH
|
|
|
|
fi
|
|
|
|
if [[ ! -z $WHERE ]] ; then
|
|
|
|
echo $2 was downloaded to Downloads/$WHERE.
|
|
|
|
$1=1
|
|
|
|
else
|
|
|
|
AC_MSG_ERROR([$2 should be installed. You can download it at
|
|
|
|
$3])
|
|
|
|
fi
|
|
|
|
else
|
|
|
|
AC_MSG_ERROR([Please download $2 at
|
|
|
|
$3])
|
|
|
|
fi
|
|
|
|
}])
|
|
|
|
|
|
|
|
######################################################
|
|
|
|
# Check for python
|
|
|
|
AC_CHECK_PROGS([PYTHON],[python],[])
|
|
|
|
if [[ -z $PYTHON ]] ; then
|
|
|
|
AC_MSG_ERROR([Python should be installed:
|
|
|
|
http://www.python.org])
|
|
|
|
fi
|
|
|
|
|
|
|
|
######################################################
|
|
|
|
# IRPF90 compiler
|
|
|
|
AC_CHECK_PROGS([IRPF90],[irpf90],[])
|
|
|
|
if [[ -z $IRPF90 ]] ; then
|
|
|
|
AC_DOWNLOAD([IRPF90],[IRPF90],[http://sourceforge.net/projects/irpf90/files/latest])
|
|
|
|
AC_MSG_ERROR([Install IRPF90 and run this configure script again.])
|
|
|
|
fi
|
|
|
|
|
|
|
|
######################################################
|
|
|
|
# EZFIO
|
2010-06-22 21:31:56 +02:00
|
|
|
EZFIO=`ls EZFIO*.tar.gz | tail -1`
|
2010-06-22 15:59:15 +02:00
|
|
|
if [[ -z $EZFIO ]] ; then
|
|
|
|
AC_DOWNLOAD([EZFIO],[EZFIO],[http://sourceforge.net/projects/ezfio/files/latest])
|
|
|
|
if [[ -z $EZFIO ]] ; then
|
|
|
|
AC_MSG_ERROR([Download EZFIO.tar.gz into $PWD and run this configure script again.])
|
|
|
|
fi
|
|
|
|
mv Downloads/EZFIO*.tar.gz .
|
|
|
|
fi
|
|
|
|
|
|
|
|
######################################################
|
|
|
|
# Check for MPI
|
|
|
|
EPLF_HAS_MPI=0
|
|
|
|
if [[ -z "$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])
|
|
|
|
|
|
|
|
|
|
|
|
|
2009-12-04 10:42:19 +01:00
|
|
|
# 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 $FC in
|
|
|
|
mpif90*)
|
|
|
|
FCFLAGS="-O3"
|
2009-12-04 10:45:39 +01:00
|
|
|
IRPF90="$IRPF90 -DMPI"
|
2009-12-04 10:42:19 +01:00
|
|
|
;;
|
|
|
|
ifort*)
|
|
|
|
FCFLAGS="-O3 -axT -ip"
|
|
|
|
if test $STATIC == 1 ; then
|
|
|
|
FCFLAGS="$FCFLAGS -static-intel -static-libgcc -static"
|
|
|
|
fi
|
|
|
|
;;
|
|
|
|
gfortran*)
|
2009-12-09 23:28:19 +01:00
|
|
|
FCFLAGS="-O3 -ffast-math"
|
2009-12-04 10:42:19 +01:00
|
|
|
if test $STATIC == 0 ; then
|
|
|
|
FCFLAGS="$FCFLAGS -static-libgcc -static"
|
|
|
|
fi
|
|
|
|
;;
|
|
|
|
esac
|
|
|
|
|
|
|
|
AC_SUBST(IRPF90)
|
|
|
|
|
|
|
|
# Write make.config
|
|
|
|
|
|
|
|
if [[ $STATIC = 1 ]] ; then
|
|
|
|
LIB="$STATIC_LIB -lz"
|
|
|
|
else
|
|
|
|
LIB="$SHARED_LIB -lz"
|
|
|
|
AC_MSG_WARN([
|
|
|
|
=====================================================
|
|
|
|
|
|
|
|
Using shared library. Add
|
2010-06-22 15:59:15 +02:00
|
|
|
$EPLF_PATH/EZFIO/lib/
|
2009-12-04 10:42:19 +01:00
|
|
|
to the LD_LIBRARY_PATH environment variable.
|
|
|
|
|
|
|
|
=====================================================
|
|
|
|
])
|
|
|
|
fi
|
|
|
|
AC_SUBST([LIB])
|
|
|
|
|
2010-06-22 15:59:15 +02:00
|
|
|
cd $EPLF_PATH
|
|
|
|
echo "export EPLF_PATH=$EPLF_PATH" > $HOME/.eplfrc
|
|
|
|
echo "export LD_LIBRARY_PATH=\$EPLF_PATH/EZFIO/lib/:\$LD_LIBRARY_PATH" >> $HOME/.qmcchemrc
|
|
|
|
echo "export PATH=\$PATH:\$EPLF_PATH/bin/" >> $HOME/.eplfrc
|
|
|
|
echo "export PATH=\$PATH:\$EPLF_PATH/scripts/" >> $HOME/.eplfrc
|
|
|
|
echo "export EPLF_HAS_MPI=$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/.basrhc file:"
|
|
|
|
echo ". $HOME/.eplfrc"
|
|
|
|
echo "2) Execute"
|
|
|
|
echo ". $HOME/.eplfrc"
|
|
|
|
echo "make"
|
|
|
|
echo "************************************"
|
|
|
|
|
2009-12-04 10:42:19 +01:00
|
|
|
AC_OUTPUT
|
|
|
|
|
|
|
|
|