Coverage for /builds/kinetik161/ase/ase/io/cmdft.py: 31.25%

1import numpy as np 

2 

3from ase.atom import Atom 

4from ase.atoms import Atoms 

5from ase.units import Bohr 

6 

7 

8def read_cmdft(fileobj): 

9 lines = fileobj.readlines() 

10 del lines[0] 

11 finished = False 

12 s = Atoms() 

13 while not finished: 

14 w = lines.pop(0).split() 

15 if w[0].startswith('"'): 

16 position = Bohr * np.array([float(w[3]), float(w[4]), float(w[5])]) 

17 s.append(Atom(w[0].replace('"', ''), position)) 

18 else: 

19 finished = True 

20 

21 yield s