Provide a BASH example script for convergence tests

#!/bin/bash

# Script settings

l_start=2 # first order to test

l_end=40 # last order to test

wavelength="1.000E-06" # wavelength to test (use your shortest one)

dielec_real="2.6015926E+00" # real part of dielectric function

dielec_imag="3.8710688E-04" # imaginary part of dielectric function

radius=$1 # radius is read from command line

ompthreads="" # OMP threads to use (default is "1,NPROC")

# Script execution starts here

if [ "x${ompthreads}" = "x" ]; then

    NPROC=$(nproc)

    ompthreads="1,${NPROC}" # OMP threads settings

fi

li=${l_start}

echo "#Wavelength,ScaSec,AbsSec,ExtSec,LI" > convergence.csv

while [ $((li)) -le ${l_end} ]

do

    fold_index=$(python -c "print('{0:02d}'.format($li))")

    str_index=$(python -c "print('{0:2d}'.format($li))")

    folder="li_${fold_index}"

    echo $li

    mkdir -p $folder

    cd $folder

    cat > DEDFB <<EOF

   1  0

 1.0000000E+00 3.0000000E+08 1.0000000E+00  0    1    0   3

1.000E-06

    1

  1     ${radius}

 1.00000E+00

(${dielec_real},${dielec_imag})

0

EOF

    cat > DSPH <<EOF

    1   ${str_index}    0  149  300    0

 0.00E+00  0.00E+00  0.00E+00  0.00E+00  0.00E+00  0.00E+00

 0.00E+00  0.00E+00  0.00E+00  0.00E+00  0.00E+00  0.00E+00

 1

0

USE_DYN_ORDERS=0

EOF

    OMP_NUM_THREADS=${ompthreads} /home/lamura/Programming/gits/np_tmcode/build/sphere/np_sphere DEDFB DSPH .

    /home/lamura/Programming/gits/np_tmcode/src/scripts/parse_output.py --app=SPH --in c_OSPH --out convergence

    cd ..

    str_line=$(tail -1 ${folder}/convergence_ics.csv)

    echo "${str_line},${fold_index}" >> convergence.csv

    li=$((li+1))

done