comparison run.sh @ 0:43fb752fc295 draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_dftb_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4

0:43fb752fc295

#! /bin/bash

set -o errexit
[ ! -d "$1/dftb+" ] && ( echo 1>&2 "no dftb+ structures found" && exit 2 )
for x in $1/dftb+/* 
do 
    
    if ! out=$(echo $x && cd $x && dftb+)
    then 
    echo 1>&2 "$out"; exit 3
    else
    echo "$out"
    fi
done || exit