Coverage for /builds/kinetik161/ase/ase/calculators/vasp/vasp2.py: 83.33%

1"""This module defines an ASE interface to VASP. 

2 

3The path of the directory containing the pseudopotential 

4directories (potpaw,potpaw_GGA, potpaw_PBE, ...) should be set 

5by the environmental flag $VASP_PP_PATH. 

6 

7The user should also set one of the following environmental flags, which 

8instructs ASE on how to execute VASP: $ASE_VASP_COMMAND, $VASP_COMMAND, or 

9$VASP_SCRIPT. 

10 

11The user can set the environmental flag $VASP_COMMAND pointing 

12to the command use the launch vasp e.g. 'vasp_std' or 'mpirun -n 16 vasp_std' 

13 

14Alternatively, the user can also set the environmental flag 

15$VASP_SCRIPT pointing to a python script looking something like:: 

16 

17 import os 

18 exitcode = os.system('vasp_std') 

19 

20www.vasp.at 

21""" 

22 

23from ase.utils import deprecated 

24 

25from .vasp import Vasp 

26 

27 

28class Vasp2(Vasp): 

29 @deprecated( 

30 'Vasp2 has been deprecated. Use the ase.calculators.vasp.Vasp ' 

31 'class instead.' 

32 ) 

33 def __init__(self, **kwargs): 

34 """ 

35 .. deprecated:: 3.21.0 

36 Use :class:`~ase.calculators.vasp.Vasp` instead. 

37 """ 

38 super().__init__(**kwargs)