def get_hr_node(self):
dat = self.get_file('wannier90_hr.dat')
if not dat:
return None
hnode = DataFactory('singlefile')()
hnode.add_path(dat)
return hnode
def ref_retrieved_nscf():
"""Fixture: retrieved directory from an NSCF vasp run"""
from aiida.orm import DataFactory
from aiida_vasp.backendtests.common import subpath
retrieved = DataFactory('folder')()
for fname in os.listdir(subpath('data', 'retrieved_nscf', 'path')):
retrieved.add_path(subpath('data', 'retrieved_nscf', 'path', fname),
'')
return retrieved
def parse(**extra_settings):
"""Run the parser using default settings updated with extra_settings."""
from aiida.orm import CalculationFactory, DataFactory
calc = CalculationFactory('vasp.vasp')()
settings_dict = {'pymatgen_parser': {'parse_potcar_file': False, 'exception_on_bad_xml': request.param}}
settings_dict.update(extra_settings)
calc.use_settings(DataFactory('parameter')(dict=settings_dict))
parser = PymatgenParser(calc=calc)
retrieved = DataFactory('folder')()
retrieved.add_path(vasprun_path, '')
success, nodes = parser.parse_with_retrieved({'retrieved': retrieved})
nodes = dict(nodes)
return success, nodes
def parse_nac(aiida_env):
"""Give the parsing result of a retrieved NAC calculation (emulated)."""
from aiida.orm import CalculationFactory, DataFactory
calc = CalculationFactory('vasp.vasp')()
calc.use_settings(DataFactory('parameter')(dict={'pymatgen_parser': {'parse_potcar_file': False, 'exception_on_bad_xml': False}}))
parser = PymatgenParser(calc=calc)
retrieved = DataFactory('folder')()
retrieved.add_path(data_path('born_effective_charge', 'vasprun.xml'), '')
retrieved.add_path(data_path('born_effective_charge', 'OUTCAR'), '')
def parse():
success, nodes = parser.parse_with_retrieved({'retrieved': retrieved})
nodes = dict(nodes)
return success, nodes
return parse
def get_hr_node(self):
hr_filename = 'wannier90_hr.dat'
hr_dat = self.get_file(hr_filename)
if not hr_dat:
return None
tbnode = DataFactory('folder')()
tbnode.add_path(hr_dat, hr_filename)
# adding optional files
for filename in [
'wannier90_centres.xyz', 'wannier90_wsvec.dat',
'wannier90_tb.dat', 'wannier90.win'
]:
f_dat = self.get_file(filename)
if f_dat:
tbnode.add_path(f_dat, filename)
return tbnode
def retrieved_nscf():
"""Create a FolderData node with the reference retrieved nscf calculation."""
ret = DataFactory('folder')()
for fname in os.listdir(subpath('data', 'retrieved_nscf', 'path')):
ret.add_path(subpath('data', 'retrieved_nscf', 'path', fname), '')
return ret
def retrieved_nscf(cls):
ret = DataFactory('folder')()
for fname in os.listdir(subpath('data', 'retrieved_nscf', 'path')):
ret.add_path(subpath('data', 'retrieved_nscf', 'path', fname), '')
return ret