Commit 145a9f73 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Minor bugfixes

parent 92b54ce6
Pipeline #8402 failed with stage
in 3 minutes and 39 seconds
......@@ -17,6 +17,10 @@ from phonopy.file_IO import write_FORCE_CONSTANTS
from phonopy.harmonic.forces import Forces
from phonopy.harmonic.force_constants import get_force_constants
from phonopy.phonon.band_structure import BandStructure
#from nomadcore.unit_conversion.unit_conversion import convert_unit_function
#from nomadcore.parser_backend import *
#from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
AimsFrequencyUnitFactors = { 'cm^-1' : VaspToCm, 'THz' : VaspToTHz, 'meV' : 1E3*VaspToEv }
def get_pretty_print(json_object):
return json.dumps(json_object, sort_keys=True, indent=4, separators=('"', '\n'))
......@@ -255,7 +259,7 @@ class get_properties():
t_max = 1000
if t_min == None:
t_min = 0
if t_step = None:
if t_step == None:
t_step = 10
if mesh == None:
mesh = self.mesh
......@@ -367,7 +371,7 @@ class get_properties():
for get in omit:
if get == "bands":
self.prep_bands(VaspToTHz, parameters = parameters)
if get == "dos"
if get == "dos":
self.prep_density_of_states(mesh = mesh)
if get == "thermodynamical_properties":
self.prep_thermodynamical_properties(self, mesh = mesh, t_max = t_max, t_min = t_min, t_step = t_step)
......
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