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"""This module defines an ASE interface to VASP.
The path of the directory containing the pseudopotential
directories (potpaw,potpaw_GGA, potpaw_PBE, ...) should be set
by the environmental flag $VASP_PP_PATH.
The user should also set one of the following environmental flags, which
instructs ASE on how to execute VASP: $ASE_VASP_COMMAND, $VASP_COMMAND, or
$VASP_SCRIPT.
The user can set the environmental flag $VASP_COMMAND pointing
to the command use the launch vasp e.g. 'vasp_std' or 'mpirun -n 16 vasp_std'
Alternatively, the user can also set the environmental flag
$VASP_SCRIPT pointing to a python script looking something like::
import os
exitcode = os.system('vasp_std')
www.vasp.at
"""
from ase.utils import deprecated
from .vasp import Vasp
class Vasp2(Vasp):
@deprecated(
'Vasp2 has been deprecated. Use the ase.calculators.vasp.Vasp '
'class instead.'
)
def __init__(self, **kwargs):
"""
.. deprecated:: 3.21.0
Use :class:`~ase.calculators.vasp.Vasp` instead.
"""
super().__init__(**kwargs)
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