# -*- coding: utf-8 -*-
__copyright__ = u"Copyright (c), This file is part of the AiiDA platform. For further information please visit http://www.aiida.net/. All rights reserved."
__license__ = "MIT license, see LICENSE.txt file."
__version__ = "0.7.0"
__authors__ = "The AiiDA team."
from aiida.tools.dbexporters.tcod_plugins import BaseTcodtranslator
[docs]class CpTcodtranslator(BaseTcodtranslator):
"""
Quantum ESPRESSO's CP-specific input and output parameter translator
to TCOD CIF dictionary tags.
"""
_plugin_type_string = "quantumespresso.cp.CpCalculation"
@classmethod
[docs] def get_software_package(cls,calc,**kwargs):
"""
Returns the package or program name that was used to produce
the structure. Only package or program name should be used,
e.g. 'VASP', 'psi3', 'Abinit', etc.
"""
return 'Quantum ESPRESSO'
@classmethod
[docs] def get_number_of_electrons(cls,calc,**kwargs):
"""
Returns the number of electrons.
"""
parameters = calc.out.output_parameters
if 'number_of_electrons' not in parameters.attrs():
return None
return parameters.get_attr('number_of_electrons')
@classmethod
[docs] def get_computation_wallclock_time(cls,calc,**kwargs):
"""
Returns the computation wallclock time in seconds.
"""
parameters = calc.out.output_parameters
if 'wall_time_seconds' not in parameters.attrs():
return None
return parameters.get_attr('wall_time_seconds')