def test_vasp2w90(
configure_with_daemon, # pylint: disable=unused-argument
sample,
get_gaas_process_inputs, # pylint: disable=redefined-outer-name
assert_finished):
"""Vasp2w90 unit test"""
from aiida.work.run import run
from aiida.orm import DataFactory
from aiida.orm.data.base import List
process, inputs = get_gaas_process_inputs(
calculation_string='vasp.vasp2w90',
parameters={
'ncore': 1,
'isym': -1,
'icharg': 11,
'lwave': False
})
charge_density = DataFactory('vasp.chargedensity')()
charge_density.set_file(sample('GaAs/CHGCAR'))
inputs.charge_density = charge_density
wannier_input_parameters = dict(
dis_num_iter=1000,
num_bands=24,
num_iter=0,
num_wann=14,
spinors=True,
)
inputs.wannier_parameters = DataFactory('parameter')(
dict=wannier_input_parameters)
wannier_projections = List()
wannier_projections.extend(['Ga : s; px; py; pz', 'As : px; py; pz'])
inputs.wannier_projections = wannier_projections
output, pid = run(process, _return_pid=True, **inputs)
assert all(key in output for key in [
'retrieved', 'kpoints', 'wannier_parameters', 'wannier_kpoints',
'wannier_projections'
])
# check that the input parameters are preserved
wannier_output_parameters = output['wannier_parameters'].get_dict()
for key, value in wannier_input_parameters.items():
assert key in wannier_output_parameters
out_value = eval(
wannier_output_parameters[key].strip('.').capitalize()) # pylint: disable=eval-used
assert value == out_value
# check that the projections block is preserved
assert wannier_projections.get_attr(
'list') == output['wannier_projections'].get_attr('list')
assert_finished(pid)
def _get_wavecar(self):
"""Create a DB Node for the WAVECAR file"""
wfn = self.get_file('WAVECAR')
if wfn is None:
return {'wavecar': None}
wfnode = DataFactory('vasp.wavefun')()
wfnode.set_file(wfn)
return {'wavecar': wfnode}
def _get_chgcar(self):
"""Create a DB Node for the CHGCAR file"""
chgc = self.get_file('CHGCAR')
if chgc is None:
return {'chgcar': None}
chgnode = DataFactory('vasp.chargedensity')()
chgnode.set_file(chgc)
return {'chgcar': chgnode}
def test_vasp2w90(
configure_with_daemon, # pylint: disable=unused-argument
sample,
get_gaas_process_inputs, # pylint: disable=redefined-outer-name
assert_finished):
"""Vasp2W90 unit test"""
from aiida.work.run import run
from aiida.orm import DataFactory
from aiida.orm.data.base import List
process, inputs = get_gaas_process_inputs(
calculation_string='vasp.vasp2w90',
parameters={
'ncore': 1,
'isym': -1,
'icharg': 11,
'lwave': False
})
charge_density = DataFactory('vasp.chargedensity')()
charge_density.set_file(sample('GaAs/CHGCAR'))
inputs.charge_density = charge_density
wannier_parameters = DataFactory('parameter')(dict=dict(
dis_num_iter=1000,
num_bands=24,
num_iter=0,
num_wann=14,
spinors=True,
))
inputs.wannier_parameters = wannier_parameters
wannier_projections = List()
wannier_projections.extend(['Ga : s; px; py; pz', 'As : px; py; pz'])
inputs.wannier_projections = wannier_projections
output, pid = run(process, _return_pid=True, **inputs)
assert all(key in output for key in [
'retrieved', 'kpoints', 'wannier_parameters', 'wannier_kpoints',
'wannier_projections'
])
assert_finished(pid)
def get_wavecar(self):
wfn = self.get_file('WAVECAR')
wfnode = DataFactory('vasp.wavefun')()
wfnode.set_file(wfn)
return wfnode
def get_chgcar(self):
chgc = self.get_file('CHGCAR')
chgnode = DataFactory('vasp.chargedensity')()
chgnode.set_file(chgc)
return chgnode
