# -*- 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 NwcpymatgenTcodtranslator(BaseTcodtranslator):
"""
NWChem's input and output parameter translator to TCOD CIF dictionary
tags.
"""
_plugin_type_string = "nwchem.nwcpymatgen.NwcpymatgenCalculation"
@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 'NWChem'
@classmethod
[docs] def get_software_package_version(cls,calc,**kwargs):
"""
Returns software package version used to compute and produce
the computed structure file. Only version designator should be
used, e.g. '3.4.0', '2.1rc3'.
"""
try:
return calc.out.job_info.get_dict()['nwchem branch']
except Exception:
return None
@classmethod
[docs] def get_software_package_compilation_timestamp(cls,calc,**kwargs):
"""
Returns the timestamp of package/program compilation in ISO 8601
format.
"""
from dateutil.parser import parse
try:
date = calc.out.job_info.get_dict()['compiled']
return parse(date.replace('_', ' ')).isoformat()
except Exception:
return None
@classmethod
[docs] def get_atom_type_symbol(cls,calc,**kwargs):
"""
Returns a list of atom types. Each atom site MUST occur only
once in this list. List MUST be sorted.
"""
parameters = calc.out.output
dictionary = parameters.get_dict()
if 'basis_set' not in dictionary.keys():
return None
return sorted(dictionary['basis_set'].keys())
@classmethod
[docs] def get_atom_type_basisset(cls,calc,**kwargs):
"""
Returns a list of basisset names for each atom type. The list
order MUST be the same as of get_atom_type_symbol().
"""
parameters = calc.out.output
dictionary = parameters.get_dict()
if 'basis_set' not in dictionary.keys():
return None
return [dictionary['basis_set'][x]['description']
for x in cls.get_atom_type_symbol(calc,**kwargs)]
@classmethod
[docs] def get_atom_type_valence_configuration(cls,calc,**kwargs):
"""
Returns valence configuration of each atom type. The list order
MUST be the same as of get_atom_type_symbol().
"""
parameters = calc.out.output
dictionary = parameters.get_dict()
if 'basis_set' not in dictionary.keys():
return None
return [dictionary['basis_set'][x]['types']
for x in cls.get_atom_type_symbol(calc,**kwargs)]