Converts all .dat binary files output by Quantum Espresso to human readable .xml using IOTK

dat2xml.sh

# Script to convert binary data in .dat files to .xml files
# using Quantum Espresso Input Output Toolkit (iotk)
# =========================================================
# 
# NOTE: Set IOTK directory on line 24 before using 
# e.g. <espresso>/bin/iotk,  where <espresso> is the path to Quantum Espresso
# 
# Recommended Usage: 
# - Place script in home directory (optional)
# - navigate to *.save directory generated by Espresso
# - run `~/dat2xml.sh`
#
# What it does:
# - Saves loaded modules before purging them (some modules conflict with iotk)
# - Convert gvectors.dat and charge-density.dat
# - Go through all the k-point directories
#   - Convert evc.dat and gkvectors.dat
# - Restore the previously purged modules
#
# created: Austin Liu
# modified: P. R. Vaidyanathan 
# report bugs : aditya95sriram <at> gmail <dot> com

IOTK='<path>/espresso-5.3.0/bin/iotk'
DIR="$( pwd )"

# save previously loaded modules
prev=$(module list -t 2>&1 | tail -n +2)
if [ -n "$prev" ]; then
    echo "saving loaded modules (" $prev ") before purging"
fi

# purge modules, don't need any for IOTK
module purge

# save iotk default output
iotk_out=$($IOTK 2>&1 | head -n 1)

# convert a file given path and filename(without extension) as parameters
function convert {
    printf "    converting $2.dat =>" 
    s=$($IOTK convert "$1/$2.dat" "$1/$2.xml" 2>&1)
    # compare output with default output to check for errors
    if [ "$s" == "$iotk_out" ]; then
        # no errors
        echo " $2.xml"
    else
        echo
        echo "Error while converting:"
        echo "$s"
    fi
}


echo "using iotk from $IOTK" 
echo "working in $DIR"

convert $DIR gvectors
convert $DIR charge-density

# works as long as K***** is the naming pattern
#for d in $(ls | grep '\<K.....\>'); do
# works as long as K* is the naming pattern, 
# might harmlessly tread into other K* directories
for d in $(ls -d K*); do
    DIR_K="$DIR/$d"
    echo "entering directory $DIR_K"
    convert $DIR_K evc
    convert $DIR_K gkvectors
done

if [ -n "$prev" ]; then
    # restore loaded modules
    printf "restoring loaded modules ("
    for mod in $prev; do
        module load $mod
        printf " $mod "
    done
    echo ")"
fi