cli8.check

#!/bin/bash

function not_passed() {
  echo "NOT Passed: check condition leading to line '$1' of '$0'"
  exit -1
}

if [ ! -f "cli8.log" ] ; then not_passed $LINENO ; fi

if [ ! -f "cli8.inp" ] ; then not_passed $LINENO ; fi

if ! grep -q -i "^!" "cli8.inp" ; then not_passed $LINENO ; fi
if ! grep -q -i "^%coords" "cli8.inp" ; then not_passed $LINENO ; fi
if ! grep -q -i "^[[:space:]]*charge *0[[:space:]]*$" "cli8.inp" ; then not_passed $LINENO ; fi
if ! grep -q -i "^[[:space:]]*mult *3[[:space:]]*$" "cli8.inp" ; then not_passed $LINENO ; fi
if ! grep -q -i "^!.*cpcm(acetonitrile)[[:space:]]*$" "cli8.inp" ; then not_passed $LINENO ; fi

if ! grep -q -i "^%geom" "cli8.inp" ; then not_passed $LINENO ; fi
n=0; n=$(grep -c -i "^[[:space:]]*{ B .* C }[[:space:]]*$" cli8.inp)
if [ 4 != "$n" ] ; then not_passed $LINENO ; fi

n=0; n=$(grep -c -i "^[[:space:]]*H .*$" cli8.inp)
if [ 4 != "$n" ] ; then not_passed $LINENO ; fi


if grep -q 'Termination status: 0' "cli8.log" ; then echo Passed ; exit 0 ; fi

not_passed $LINENO
exit -1