def get_kpointsdata_ncf(self, name=None, index=None, only_used=False):
"""
This routine returns an AiiDA :class:`~aiida.orm.KpointsData` type produced from the
``inp.xml`` file. This only works if the kpoints are listed in the in inpxml.
This is NOT a calcfunction and does not keep the provenance!
:param name: str, optional, if given only the kpoint set with the given name
is returned
:param index: int, optional, if given only the kpoint set with the given index
is returned
:returns: :class:`~aiida.orm.KpointsData` node
"""
from aiida.orm import KpointsData
from masci_tools.util.xml.xml_getters import get_kpoints_data
# HINT, TODO:? in this routine, the 'cell' you might get in an other way
# exp: StructureData.cell, but for this you have to make a structureData Node,
# which might take more time for structures with lots of atoms.
# then just parsing the cell from the inp.xml
# as in the routine get_structureData
xmltree, schema_dict = self.load_inpxml()
if name is None and index is None:
kpoints, weights, cell, pbc = get_kpoints_data(xmltree,
schema_dict,
only_used=only_used)
else:
kpoints, weights, cell, pbc = get_kpoints_data(xmltree,
schema_dict,
name=name,
index=index,
only_used=only_used)
if isinstance(kpoints, dict):
kpoints_data = {}
for (label,
kpoints_set), weights_set in zip(kpoints.items(),
weights.values()):
kps = KpointsData()
kps.set_cell(cell)
kps.pbc = pbc
kps.set_kpoints(kpoints_set,
cartesian=False,
weights=weights_set)
#kpoints_data.add_link_from(self, label='fleurinp.kpts', link_type=LinkType.CREATE)
kps.label = 'fleurinp.kpts'
kpoints_data[label] = kps
else:
kpoints_data = KpointsData()
kpoints_data.set_cell(cell)
kpoints_data.pbc = pbc
kpoints_data.set_kpoints(kpoints, cartesian=False, weights=weights)
#kpoints_data.add_link_from(self, label='fleurinp.kpts', link_type=LinkType.CREATE)
kpoints_data.label = 'fleurinp.kpts'
return kpoints_data
def test_kpoints_max4(load_inpxml, data_regression):
from masci_tools.util.xml.xml_getters import get_kpoints_data
from masci_tools.io.common_functions import convert_to_pystd
xmltree, schema_dict = load_inpxml(TEST_MAX4_INPXML_PATH)
kpoints, weights, cell, pbc = get_kpoints_data(xmltree, schema_dict)
data_regression.check({
'kpoints': kpoints,
'weights': weights,
'cell': convert_to_pystd(cell),
'pbc': pbc
})
def test_kpoints_multiple_sets_selection_index(load_inpxml, data_regression):
from masci_tools.util.xml.xml_getters import get_kpoints_data
from masci_tools.io.common_functions import convert_to_pystd
xmltree, schema_dict = load_inpxml(TEST_MULTIPLE_KPOINT_SETS_PATH)
kpoints, weights, cell, pbc = get_kpoints_data(xmltree,
schema_dict,
index=0)
data_regression.check({
'kpoints': kpoints,
'weights': weights,
'cell': convert_to_pystd(cell),
'pbc': pbc
})
def test_get_kpoints_data(load_inpxml, inpxmlfilepath):
"""
Test that get_cell works for all input files
"""
from masci_tools.util.xml.xml_getters import get_kpoints_data
import numpy as np
xmltree, schema_dict = load_inpxml(inpxmlfilepath)
kpoints, weights, cell, pbc = get_kpoints_data(xmltree, schema_dict)
assert kpoints is not None
assert weights is not None
assert isinstance(cell, np.ndarray)
assert cell.shape == (3, 3)
assert isinstance(pbc, list)
assert len(pbc) == 3