def filter_symmetries_inputs(request, sample, get_process_builder):
from aiida.orm import DataFactory
builder = get_process_builder(
calculation_string='symmetry_representation.filter_symmetries',
code_string='symmetry_repr')
builder.symmetries = DataFactory('singlefile')(
file=sample('symmetries.hdf5'))
structure = DataFactory('structure')()
structure.set_pymatgen_structure(
mg.Structure.from_file(sample(request.param)))
builder.structure = structure
return builder
def inner(projections_dict={'kind_name': 'As', 'ang_mtm_name': 'sp3'}):
from aiida.orm import DataFactory, CalculationFactory
from aiida_wannier90.orbitals import generate_projections
res = dict()
a = 5.367 * pymatgen.core.units.bohr_to_ang
structure_pmg = pymatgen.Structure(lattice=[[-a, 0, a], [0, a, a],
[-a, a, 0]],
species=['Ga', 'As'],
coords=[[0] * 3, [0.25] * 3])
structure = DataFactory('structure')()
structure.set_pymatgen_structure(structure_pmg)
res['structure'] = structure
res['projections'] = generate_projections(projections_dict,
structure=structure)
KpointsData = DataFactory('array.kpoints')
kpoints = KpointsData()
kpoints.set_kpoints_mesh([2, 2, 2])
res['kpoints'] = kpoints
kpoint_path_tmp = KpointsData()
kpoint_path_tmp.set_cell_from_structure(structure)
kpoint_path_tmp.set_kpoints_path()
point_coords, path = kpoint_path_tmp.get_special_points()
kpoint_path = DataFactory('parameter')(dict={
'path': path,
'point_coords': point_coords,
})
res['kpoint_path'] = kpoint_path
res['parameters'] = DataFactory('parameter')(
dict=dict(num_wann=4, num_iter=12, wvfn_formatted=True))
return res
