vasp_tools/pc_script

   1 #!/bin/bash
   2
   3 if [ ! -d $1 ]; then
   4         echo "not a valid directory ..."
   5         exit
   6 fi
   7
   8 app=""
   9 if [ ! -z $2 ]; then
  10         app=".${2}"
  11 fi
  12
  13 if [ ! -f $1/CONTCAR${app} ]; then
  14         echo "no vasp data found in $1 ..."
  15         exit
  16 fi
  17
  18 files=`ls $1/CONTCAR${app}`
  19
  20 echo "running on:"
  21 echo " $files"
  22
  23 ./pc_calc2 $files | grep ^pc | \
  24         awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt
  25
  26 echo "done, pc stored in $1/pc_${app}.txt"
  27