#!/bin/bash
###############################################################
# Script to perform a geometry optimistion using the pp0 code #
###############################################################

set -e

#########################
# Test usage is correct #
#########################

if [ $# -ne 2 ]; then
         echo 1>&2 "Usage: pp0_relax <exe> <seed>"
         exit 127
fi

###########################
# Set the input variables #
###########################

exe=$1
seed=$2

(cabal cell xyz < $seed.cell;cat connect 2>/dev/null) | $exe 2> $seed.pout | cabal xyz cell > $seed-out.cell

# Construct a fake Castep output file

echo " *  Pressure: 0" > $seed.castep
grep energy: $seed.pout | tail -1 | awk '{print " PP0: Final Enthalpy     = "$3}' >> $seed.castep
echo "Current cell volume = 0" >> $seed.castep

# Return the key results

echo "Volume:   0.00000001"
echo "Pressure: 0.00000000"
grep energy: $seed.pout | tail -1 | awk '{print "Energy: "$3}'
grep energy: $seed.pout | tail -1 | awk '{print "Enthalpy: "$3}'
echo "Stress: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000"


exit 0