Coverage for ase / utils / ptable.py: 100.00%

1import numpy as np 

2 

3from ase import Atoms 

4 

5 

6def ptable(spacing=2.5): 

7 """Generates the periodic table as an Atoms oobject to help with visualizing 

8 rendering and color palette settings.""" 

9 # generates column, row positions for each element 

10 zmax = 118 

11 z_values = np.arange(1, zmax + 1) # z is atomic number not, position 

12 positions = np.zeros((len(z_values), 3)) 

13 x, y = 1, 1 # column, row , initial coordinates for Hydrogen 

14 for z in z_values: 

15 if z == 2: # right align He 

16 x += 16 

17 if z == 5 or z == 13: # right align B and Al 

18 x += 10 

19 if z == 57 or z == 89: # down shift lanthanides and actinides 

20 y += 3 

21 if z == 72 or z == 104: # up/left shift last two transistion metal rows 

22 y -= 3 

23 x -= 14 

24 positions[z - 1] = (x, -y, 0) 

25 x += 1 

26 if x > 18: 

27 x = 1 

28 y += 1 

29 atoms = Atoms(z_values, positions * spacing) 

30 return atoms