Coverage for /builds/kinetik161/ase/ase/calculators/general.py: 29.55%

1from ase.calculators.calculator import PropertyNotImplementedError 

2 

3 

4class Calculator: 

5 "Deprecated!!!!" 

6 

7 def __init__(self): 

8 return 

9 

10 def set_atoms(self, atoms): 

11 self.atoms = atoms.copy() 

12 

13 def get_atoms(self): 

14 atoms = self.atoms.copy() 

15 atoms.calc = self 

16 return atoms 

17 

18 def get_name(self): 

19 """Return the name of the calculator (string). """ 

20 return self.name 

21 

22 def get_version(self): 

23 """Return the version of the calculator (string). """ 

24 raise NotImplementedError 

25 

26 def get_potential_energy(self, atoms, force_consistent=False): 

27 self.update(atoms) 

28 if force_consistent: 

29 return self.energy_free 

30 else: 

31 return self.energy_zero 

32 

33 def get_forces(self, atoms): 

34 self.update(atoms) 

35 return self.forces 

36 

37 def get_stress(self, atoms): 

38 self.update(atoms) 

39 if self.stress is not None: 

40 return self.stress 

41 else: 

42 raise PropertyNotImplementedError 

43 

44 def initialize(self, atoms): 

45 """Prepare the input files required to 

46 start the program (calculator). """ 

47 raise NotImplementedError 

48 

49 def read(self, atoms): 

50 self.positions = atoms.get_positions() 

51 self.energy_free, self.energy_zero = self.read_energy() 

52 self.forces = self.read_forces(atoms) 

53 self.dipole = self.read_dipole() 

54 self.fermi = self.read_fermi() 

55 self.atoms = atoms.copy() 

56 try: 

57 self.nbands = self.read_nbands() 

58 except (NotImplementedError, AttributeError): 

59 pass 

60 try: 

61 self.stress = self.read_stress() 

62 except PropertyNotImplementedError: 

63 self.stress = None