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older than 1.9.4.
Also raises an warning if the user has a version of SPGLIB that is
older than 1.13, because before then there were some bugs (e.g.
wrong treatment of oI, see e.g. issue )
Return the spglib module.
"""
try:
import spglib
except ImportError:
raise ValueError("spglib >= 1.9.4 is required for the creation "
"of the k-paths, but it could not be imported")
try:
version = spglib.__version__
except NameError:
version = "1.8.0" # or older, version was introduced only recently
try:
version_pieces = [int(_) for _ in version.split('.')]
if len(version_pieces) < 3:
raise ValueError
except ValueError:
raise ValueError("Unable to parse version number")
if tuple(version_pieces[:2]) < (1, 9):
raise ValueError("Invalid spglib version, need >= 1.9.4")
if version_pieces[:2] == (1, 9) and version_pieces[2] < 4:
raise ValueError("Invalid spglib version, need >= 1.9.4")
inputstructure_cell_vectors=inputstructure_cell_vectors,
inputstructure_atoms_scaled=inputstructure_atoms_scaled,
inputstructure_atoms_cartesian=inputstructure_atoms_cartesian,
atoms_scaled=atoms_scaled,
with_without_time_reversal=("with"
if path_results['has_inversion_symmetry']
else "without"),
atoms_cartesian=atoms_cartesian,
reciprocal_primitive_vectors=reciprocal_primitive_vectors,
suggested_path=suggested_path,
qe_pw=qe_pw,
qe_matdyn=qe_matdyn,
cp2k=cp2k,
compute_time=compute_time,
seekpath_version=seekpath_module.__version__,
spglib_version=spglib.__version__,
time_reversal_note=(time_reversal_note
if path_results['augmented_path'] else ""),
xsfstructure=xsfstructure)