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|
VERSION="7.9"
echo "runit $VERSION" | sed -e 's/\$//g' | sed -e 's/: / /g'
if [ -z "$1" ]; then
echo "usage: ./runit <Project name> "
exit
fi
MPROJ=`echo $1| sed -e 's/\.input$//'`
echo "Project name=" $MPROJ
echo "creating temporary directory " `pwd` "/CTMP"
CURRDIR=`pwd`
CTMP=`pwd`/CTMP
export WorkDir=$CTMP/WORK
export ThisDir=$CTMP
export Project=$MPROJ
if [ -d $CTMP ];
then
rm -rf $CTMP
fi
mkdir $CTMP
cd $CTMP
cp ../$Project.input .
molcas $Project.input
cd $CURRDIR
|
