Grep final optimized cell from vc-relax #Shell #QE

grep_final_cell.sh

#!/usr/bin/env bash
# Helpful guides: https://github.com/koalaman/shellcheck/wiki/SC1065
# and: https://superuser.com/questions/748724/pass-a-large-string-to-grep-instead-of-a-file-name

folders=()
if [ -f finalcell ]; then
    rm finalcell
else
    touch finalcell
fi
echo "# This is generated in directory $(pwd)" >finalcell

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

for folder in "${folders[@]}"; do
    (
        cd "$folder" && echo "Current folder is: $folder" >>../finalcell || return
        (
            cd vc_relax && pwd || return
            contents=$(awk "/Begin final coordinates/,/End final coordinates/" ./*.out)
            GREP_COLOR='31;1' grep -E --color=always "new unit-cell volume.*" <<<"$contents"
            grep "new unit-cell volume.*" <<<"$contents" >>../../finalcell
            GREP_COLOR='36;1' grep -E --color=always -A 3 "CELL_PARAMETERS.*" <<<"$contents"
            grep -A 3 "CELL_PARAMETERS.*" <<<"$contents" >>../../finalcell
            GREP_COLOR='34;1' grep -E --color=always -A 2 "ATOMIC_POSITIONS.*" <<<"$contents"
            grep -A 2 "ATOMIC_POSITIONS.*" <<<"$contents" >>../../finalcell
        )
    )
done