#!/bin/bash
#########################################################
# Script to perform a geometry optimistion using repose #
#########################################################

set -e

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

if [ $# -ne 3 ]; then
         echo 1>&2 "Usage: repose_relax <exe> <nomp> <seed>"
         exit 127
fi

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

exe=$1
nomp=$2
seed=$3

root=${seed%%-*}
root=${root##*\/}

$exe -q -mpinp $nomp `cat $seed.par 2> /dev/null` $seed > $seed.rout 2> $seed.err

if grep -q FAILED "$seed.rout"; then
  exit 0 # Fail peacefully
fi

# Construct a fake Castep output file

echo " Welcome to a b c repose" > $seed.castep
(printf " Run started: at " ; date) >> $seed.castep
(printf " from code version ";airss_version)|sed 's/AIRSS Version//g' >> $seed.castep
echo "                          Files used for pseudopotentials:" >> $seed.castep
md5sum $root.{pp,ppp,ddp} 2>/dev/null | awk '{print $2,"("$1")"}' >> $seed.castep
echo >> $seed.castep
echo "                           -------------------------------" >> $seed.castep

grep Pressure: $seed.rout | tail -1 | awk '{print " *  Pressure: "$2}' >> $seed.castep
grep Enthalpy: $seed.rout | tail -1 | awk '{print " REP: Final Enthalpy     = "$2}' >> $seed.castep
grep Volume:   $seed.rout | tail -1 | awk '{print "Current cell volume = "$2}' >> $seed.castep

# Return the key results

cat $seed.rout

exit 0