# coding: utf-8 import unittest import numpy import delaunay.core as delc from ase import Atoms def Define_Domain(set,ncover,ratio) : #defines the sphere englobing the molecule, such as we will have at least ncover empty spheres around the molecule, #and this empty sphere have a size around ratio x {global size of muffin tin atom size} def Distance(A,B) #calculate distance between A and B try : assert len(A) == len(B) d=0 for l in range(0,len(A)) d+=(B[l]-A[l])**2 d=sqrt(d) except AssertionError : print("Error : distance calculated from two points in different spaces")