File: domknwchemrc

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nwchem 7.0.2-1
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file content (34 lines) | stat: -rwxr-xr-x 1,540 bytes parent folder | download | duplicates (3)
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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