From 836caa5b93f08c2c951ecd8e662d397f65b66802 Mon Sep 17 00:00:00 2001 From: jgeorge Date: Fri, 9 Jul 2021 09:29:26 +0200 Subject: [PATCH] Add missing docstrings --- pymatgen/io/phonopy.py | 43 ++++++++++++++---------------------------- 1 file changed, 14 insertions(+), 29 deletions(-) diff --git a/pymatgen/io/phonopy.py b/pymatgen/io/phonopy.py index 9d94dd8ebe3..290721e3739 100644 --- a/pymatgen/io/phonopy.py +++ b/pymatgen/io/phonopy.py @@ -158,7 +158,19 @@ def get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None): for b in p["band"]: bands.append(b["frequency"]) if "eigenvector" in b: - eig_b = get_eig_b(b, q, structure) + eig_b = [] + for i, eig_a in enumerate(b["eigenvector"]): + v = np.zeros(3, np.complex) + for x in range(3): + v[x] = eig_a[x][0] + eig_a[x][1] * 1j + eig_b.append( + eigvec_to_eigdispl( + v, + q, + structure[i].frac_coords, + structure.site_properties["phonopy_masses"][i], + ) + ) eig_q.append(eig_b) frequencies.append(bands) if "label" in p: @@ -189,33 +201,6 @@ def get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None): return ph_bs -def get_eig_b(b, q, structure): - """ - - Args: - b: band dict - q: qpoint - structure: Structure object - - Returns: - - """ - eig_b = [] - for i, eig_a in enumerate(b["eigenvector"]): - v = np.zeros(3, np.complex) - for x in range(3): - v[x] = eig_a[x][0] + eig_a[x][1] * 1j - eig_b.append( - eigvec_to_eigdispl( - v, - q, - structure[i].frac_coords, - structure.site_properties["phonopy_masses"][i], - ) - ) - return eig_b - - def get_ph_bs_symm_line(bands_path, has_nac=False, labels_dict=None): r""" Creates a pymatgen PhononBandStructure from a band.yaml file. @@ -464,7 +449,7 @@ def get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) structure: pymatgen Structure object structure_path: path to structure in a file (e.g., POSCAR) - Returns: + Returns: GruneisenParameter object """