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 vasp_wavecar(aiida_env):
"""WAVECAR node and reference fixture"""
from aiida.orm import DataFactory
from aiida_vasp.backendtests.common import subpath
wavecar_path = subpath('data', 'WAVECAR')
wavecar = DataFactory('vasp.wavefun')(file=wavecar_path)
with open(wavecar_path, 'r') as ref_wavecar_fo:
ref_wavecar = ref_wavecar_fo.read()
return wavecar, ref_wavecar
def vasp_chgcar(aiida_env):
"""CHGCAR node and reference fixture"""
from aiida.orm import DataFactory
from aiida_vasp.backendtests.common import subpath
chgcar_path = subpath('data', 'CHGCAR')
chgcar = DataFactory('vasp.chargedensity')(file=chgcar_path)
with open(chgcar_path, 'r') as ref_chgcar_fo:
ref_chgcar = ref_chgcar_fo.read()
return chgcar, ref_chgcar
def vasp_structure(request, aiida_env):
"""Fixture: StructureData or CifData"""
from aiida_vasp.backendtests.common import subpath
from aiida.orm import DataFactory
if request.param == 'cif':
cif_path = subpath('data', 'EntryWithCollCode43360.cif')
structure = DataFactory('cif').get_or_create(cif_path)[0]
elif request.param == 'str':
larray = numpy.array([[0, .5, .5], [.5, 0, .5], [.5, .5, 0]])
alat = 6.058
structure = DataFactory('structure')(cell=larray * alat)
structure.append_atom(position=[0, 0, 0], symbols='In')
structure.append_atom(position=[.25, .25, .25], symbols='As')
structure.append_atom(position=[.25, .33, .34], symbols='As')
structure.append_atom(position=[.5, .5, .5], symbols='In', name='In_d')
structure.append_atom(position=[.7896, .6234, .5],
symbols='In',
name='In_d')
structure.append_atom(position=[.75, .75, .75], symbols='As')
elif request.param == 'str-Al':
larray = numpy.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
alat = 4.04
structure = DataFactory('structure')(cell=larray * alat)
structure.append_atom(position=numpy.array([0, 0, 0]) * alat,
symbols='Al')
structure.append_atom(position=numpy.array([0, .5, .5]) * alat,
symbols='Al')
structure.append_atom(position=numpy.array([.5, 0, .5]) * alat,
symbols='Al')
structure.append_atom(position=numpy.array([.5, .5, 0]) * alat,
symbols='Al')
elif request.param == 'str-InAs':
structure_cls = DataFactory('structure')
structure = structure_cls(
cell=numpy.array([[0, .5, .5], [.5, 0, .5], [.5, .5, 0]]) * 6.058)
structure.append_atom(position=(0, 0, 0),
symbols='In',
name='Hamburger')
structure.append_atom(position=(0.25, 0.25, 0.25),
symbols='As',
name='Pizza')
return structure
def _ref_kp_mesh():
from aiida_vasp.backendtests.common import subpath
with open(subpath('data', 'KPOINTS.mesh'), 'r') as reference_kpoints_fo:
ref_kp_list = reference_kpoints_fo.read()
return ref_kp_list
def ref_incar():
from aiida_vasp.backendtests.common import subpath
with open(subpath('data', 'INCAR'), 'r') as reference_incar_fo:
yield reference_incar_fo.read().strip()