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

set -e

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

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

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

exe=$1
seed=$2


$exe 2>/dev/null < $seed.cell > $seed.qout

# Construct a fake Castep output file

echo " *  Pressure: 0.0" > $seed.castep
grep Energy\= $seed.qout | tail -1 | awk '{print " QUIP: Final Enthalpy     = "$2}' >> $seed.castep
grep Volume\= $seed.qout | tail -1 | awk '{print "Current cell volume = "$2}' >> $seed.castep

# Save the final structure in Castep -out.cell format

sed -n -e '/^%BLOCK [Ll][Aa][Tt]*/, /^%ENDBLOCK [Pp][Oo][Ss]*/p' $seed.qout > $seed-out.cell

# Return the key results

echo "Pressure: 0.0"
grep Energy\= $seed.qout | tail -1 | awk '{print "Enthalpy: "$2}'
grep Volume\= $seed.qout | tail -1 | awk '{print "Volume: "$2}'

exit 0