coexistence_melting_setup

#!/bin/bash

# script to set up coexistence melting calculations for EDDPs and ramble
# requires seed{,.eddp} directory and file in the current directory, alongside run_coex.sh script

# help string
if [ $# -lt 5 ]; then
	echo "Usage: setup_coex.sh min_press max_press step structure_path suffix"
	exit 1
fi

# input variables
min_press=$1
max_press=$2
step=$3
structure_path=$4 # structure path is the output good_castep directory of a crud enthalpy run, where structures exist at the specified pressures
suffix=$5 # structures in the good_castep directory are named ${seed}_${pressure}p0-${suffix}.res

# determine seed
eddp_file=$(ls *.eddp)
seed=${eddp_file%.eddp}

for i in `seq $min_press $step $max_press`; do
	
	mkdir ${i}_GPa
	cp -r ${seed}{,.eddp} ${i}_GPa
	sed "s/AAA/${i}/g" run_coex.sh > ${i}_GPa/run_coex.sh
	cp ${structure_path}/${seed}_${i}p0-${suffix}.res ${i}_GPa/${seed}.res

	cd ${i}_GPa
	supercell 1000 $i 250 $seed # using reasonable defaults for natoms and nopt to minimise input 
	cd ..

done