#!/bin/csh -f
#
# $Id: domdtests,v 1.63 2008-12-07 19:26:52 d3j191 Exp $
#
#---   backup the nwchemrc file
#
if (-f ~/.nwchemrc) then
  if (-f ~/nwchemrc-backup) then
    echo "Cannot backup ~/.nwchemrc: ~/nwchemrc-backup already exists"
    exit 100
  else
    mv ~/.nwchemrc ~/nwchemrc-backup; chmod 400 ~/nwchemrc-backup
  endif
endif
#
#---   create an nwchemrc file appropriate for the tests
#
set here=`pwd`
echo "# Automatically generated by $0 on system `hostname` on `date`" > ~/.nwchemrc
echo "nwchem_nwpw_library  ${here}/../src/nwpw/libraryps/"  >> ~/.nwchemrc
echo "nwchem_basis_library ${here}/../src/basis/libraries/" >> ~/.nwchemrc
echo "# By default use AMBER force field"                   >> ~/.nwchemrc
echo "ffield amber"                                         >> ~/.nwchemrc
echo "# For both AMBER and CHARMM :"                        >> ~/.nwchemrc
echo "# - standard parameters in directory ending in _s"    >> ~/.nwchemrc
echo "# - extended parameters in directory ending in _x"    >> ~/.nwchemrc
echo "amber_1  ${here}/../src/data/amber_s/"                >> ~/.nwchemrc
echo "amber_2  ${here}/../src/data/amber_x/"                >> ~/.nwchemrc
echo "spce     ${here}/../src/data/solvents/spce.rst"       >> ~/.nwchemrc
echo "charmm_s ${here}/../src/data/charmm_s/"               >> ~/.nwchemrc
echo "charmm_x ${here}/../src/data/charmm_x/"               >> ~/.nwchemrc
