Commit 7df1b41a authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Minor bugfixes e.g. wrong names

parent 0a1c4c0f
Pipeline #8399 failed with stage
in 3 minutes and 39 seconds
......@@ -62,6 +62,9 @@ def generate_kPath_ase(cell):
k_points = []
for p in paths:
k_points.append([points[k] for k in p])
for index in range(len(p)):
if p[index] == 'G':
p[index] = 'Gamma'
parameters = []
for h, seg in enumerate(k_points):
for i, path in enumerate(seg):
......@@ -162,7 +165,7 @@ class get_properties()
#### Constructing phonopy_obj
cell_obj = Atoms(cell = list(cell), symbols= list(symbols), positions= list(positions))
scaled_positions = cell_obj.get_scaled_positions()
phonopy_obj = Phonopy(cell_obj, supercell_matrix, distance = displacement, symprec = sym)
phonopy_obj = Phonopy(cell_obj, SC_matrix, distance = displacement, symprec = symmetry_thresh)
phonopy_obj.set_force_constants(hessian)
####
......@@ -245,7 +248,7 @@ class get_properties()
f,dos = phonopy_obj.get_total_DOS()
return f, dos
def get_thermal_properties(self, mesh = None, t_max = None, t_min = None, t_step = None):
def get_thermodynamical_properties(self, mesh = None, t_max = None, t_min = None, t_step = None):
phonopy_obj = self.phonopy_obj
if t_max == None:
......@@ -267,9 +270,9 @@ class get_properties()
def prep_bands(self, parameters = None):
name = self.name
metaInfoEnv = self.metaInfoEnv
parser_info = self.parser_info
#name = self.name
#metaInfoEnv = self.metaInfoEnv
#parser_info = self.parser_info
freqs, bands, bands_labels = self.post_process_band(VaspToTHz)
......@@ -296,9 +299,9 @@ class get_properties()
def prep_density_of_states(self, mesh = None):
name = self.name
metaInfoEnv = self.metaInfoEnv
parser_info = self.parser_info
#name = self.name
#metaInfoEnv = self.metaInfoEnv
#parser_info = self.parser_info
#### Determening DOS
f, dos = self.get_dos(mesh)
......@@ -323,10 +326,10 @@ class get_properties()
def prep_thermodynamical_properties(self, mesh = None, t_max = None, t_min = None, t_step = None):
name = self.name
metaInfoEnv = self.metaInfoEnv
parser_info = self.parser_info
T, fe, entropy, cv = self.get_thermal_properties(mesh = mesh, t_max = t_max, t_min = t_min, t_step = t_step)
#name = self.name
#metaInfoEnv = self.metaInfoEnv
#parser_info = self.parser_info
T, fe, entropy, cv = self.get_thermodynamical_properties(mesh = mesh, t_max = t_max, t_min = t_min, t_step = t_step)
#### converting units
eVtoJoules = convert_unit_function('eV', 'joules')
......
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