Check whether vc-relax of QE is finished #Shell #QE #tool

check_vcrelax_fini.sh

#!/usr/bin/env bash
# This script checks whether the vc-relax output gives correct result,
# by examining if there is "End final coordinates" in the output.
# Helpful guides: https://github.com/koalaman/shellcheck/wiki/SC2045,
# http://jafrog.com/2013/11/23/colors-in-terminal.html,
# and https://github.com/koalaman/shellcheck/wiki/SC2068

folders=()

for folder in "$@"; do
    [[ -d $folder ]] || break # handle the case of no vc_* folders
    folders+=($folder)
done

printf '%s\n' "${folders[@]}"

for folder in "${folders[@]}"; do
    (
        cd "$folder" || return
        (
            cd vc_relax || return
            echo -e "\033[34;1m" "I am entering folder: $folder" "\033[0m"
            if grep -q "End final coordinates" ./*.out; then
                echo -e "\033[32;1m" "Found \"End final coordinates\", finished!" "\033[0m"
            elif grep -q "Maximum number of iterations reached, stopping" ./*.out; then
                echo -e "\033[35;1m" "Maximum number of iterations reached!" "\033[0m"
            elif [ -f CRASH ]; then
                echo -e "\033[38;5;198m" "CRASH file found!" "\033[0m"
            fi
        )
    )
done