#!/bin/bash

element=$1
valence=$2

dir="$element$valence"

echo $dir

cd ..

if [ -d $dir ]
then
  echo "Directory already exists"
  exit 1
else
  mkdir $dir
fi
cd $dir

sed s/"Q=(0)"/"Q=($valence)"/g "../Generate script/=.basdef" > "=.basdef" 
sed s/"___atom___"/$element/ "../Generate script/create_=.in" > tmp1
sed s/"___valence___"/$valence/ tmp1 > tmp2
sed s/"___title___"/"$element $valence +"/ tmp2 > "=.pipe"
rm tmp1
rm tmp2

fedit21.00-61-x86_64 -pipe <=.pipe 2>+log 1> out.fedit
fplo21.00-61-x86_64 2>>+log 1| tee out.scf


