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--git a/phonolammps/__init__.py b/phonolammps/__init__.py index b1f21f0..5024431 100644 --- a/phonolammps/__init__.py +++ b/phonolammps/__init__.py @@ -1,4 +1,4 @@ -__version__ = '0.5.2' +__version__ = '0.6.0' import numpy as np @@ -104,7 +104,6 @@ def plot_phonon_dispersion_bands(self): Warning: The labels may be wrong if the structure is not standarized """ - import matplotlib.pyplot as plt def replace_list(text_string): diff --git a/phonolammps/phonopy_link.py b/phonolammps/phonopy_link.py index bd4bee8..17a8eb4 100644 --- a/phonolammps/phonopy_link.py +++ b/phonolammps/phonopy_link.py @@ -83,7 +83,7 @@ def get_phonon(structure, phonon.set_force_constants(structure.get_force_constants().get_array()) elif structure.get_force_sets() is not None: phonon.set_displacement_dataset(structure.get_force_sets().get_dict()) - phonon.produce_force_constants(computation_algorithm="svd") + phonon.produce_force_constants() structure.set_force_constants(ForceConstants(phonon.get_force_constants(), supercell=structure.get_force_sets().get_supercell())) else: @@ -131,9 +131,21 @@ def obtain_phonon_dispersion_bands(structure, bands_ranges, force_constants, sup for i in range(band_resolution+1): band.append(np.array(q_start) + (np.array(q_end) - np.array(q_start)) / band_resolution * i) bands.append(band) - phonon.set_band_structure(bands, is_band_connection=band_connection, is_eigenvectors=True) - return phonon.get_band_structure() + try: + phonon.run_band_structure(bands, is_band_connection=band_connection, with_eigenvectors=True) + bands_dict = phonon.get_band_structure_dict() + bands_phonopy = (bands_dict['qpoints'], + bands_dict['distances'], + bands_dict['frequencies'], + bands_dict['eigenvectors']) + + except AttributeError: + # phonopy 1.9.x+ support + phonon.set_band_structure(bands, is_band_connection=band_connection, is_eigenvectors=True) + bands_phonopy = phonon.get_band_structure() + + return bands_phonopy def get_primitive_structure(structure, primitive_matrix=np.eye(3)):