Commit 1e2afbe0 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Added symmthresh dependency to k path finder

parent d4ff87e9
Pipeline #8514 failed with stage
in 14 minutes and 9 seconds
......@@ -61,8 +61,12 @@ def Write_FORCE_CONSTANTS(phonopy_obj, set_of_forces):
#### generate_kPath prepares the path genereated by ASE to be used with
#### the function post_process_band
def generate_kPath_ase(cell):
lattice = crystal_structure_from_cell(cell)
def generate_kPath_ase(cell, symprec):
eig_val_max = np.real(np.linalg.eigvals(cell)).max()
eps = eig_val_max*symprec
lattice = crystal_structure_from_cell(cell, eps)
paths = parse_path_string(special_paths[lattice])
points = special_points[lattice]
k_points = []
......@@ -206,7 +210,7 @@ class Get_Properties():
####
#### setting parameters
self.parameters = generate_kPath_ase(cell)
self.parameters = generate_kPath_ase(cell, symmetry_thresh)
####
......
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