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#!/bin/bash
#
# $Id$
#
if [ -f ~/.nwchemrc ]; then
if [ -w ~/.nwchemrc ]; then
echo "INFO: The NWChem configuration file ~/.nwchemrc exists and is writable "
echo "INFO: The domknwchemrc script will overwrite it to run the tests cases"
echo "INFO: in:" `pwd`
else
echo "INFO: The NWChem configuration file ~/.nwchemrc exists and is NOT writable "
echo "INFO: Hence the existing ~/.nwchemrc will be used to run the tests case"
echo "INFO: in:" `pwd`
exit 0
fi
fi
#
#--- Create an nwchemrc file appropriate for the tests
#--- Environment variables are set in another script so that we can use
#--- exit codes to communicate the outcome of this process
#
here="`pwd`"
echo "# Automatically generated by $0 on system `hostname` on `date`" > ~/.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
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