Commit ee75b481 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Bugfixes, e.g added missing dependencies an correcting typos

parent a435d362
......@@ -45,5 +45,5 @@ if __name__ == "main":
#### omitting
get_properties = get_properties(hessian, cell, positions, symbols, SC_matrix, symmetry_thresh, file_name, metaInfoEnv, parser_info)
get_properties = get_properties(hessian, cell, positions, symbols, SC_matrix, symmetry_thresh, displacement, file_name, metaInfoEnv, parser_info)
get_properties.omit_properties()
......@@ -155,7 +155,7 @@ def Collect_Forces_aims(cell_obj, supercell_matrix, displacement, sym, tol = 1e-
class get_properties():
def __init__(self, hessian, cell, positions, symbols, SC_matrix, symmetry_thresh, name, metaInfoEnv, parser_info):
def __init__(self, hessian, cell, positions, symbols, SC_matrix, symmetry_thresh, displacement, name, metaInfoEnv, parser_info):
#### restoring units
convert_Phi = convert_unit_function('joules*meter**-2', 'eV*angstrom**-2')
......@@ -297,11 +297,11 @@ class get_properties():
Parse.addArrayValues("band_energies", freq)
Parse.addArrayValues("band_k_points", bands[i])
Parse.addArrayValues("band_segm_labels", bands_labels[i])
Parse.close("section_k_band_segment", skBands)
Parse.close("section_k_band", skBand)
Parse.closeSection("section_k_band_segment", skBands)
Parse.closeSection("section_k_band", skBand)
####
def prep_density_of_states(self, mesh = None):
def prep_density_of_states(self, Parse, mesh = None):
#name = self.name
#metaInfoEnv = self.metaInfoEnv
......@@ -325,10 +325,10 @@ class get_properties():
sDos = Parse.openSection("section_dos")
Parse.addArray("dos_values", dos)
Parse.addArray("dos_energies", f)
Parse.close("section_dos", sDos)
Parse.closeSection("section_dos", sDos)
####
def prep_thermodynamical_properties(self, mesh = None, t_max = None, t_min = None, t_step = None):
def prep_thermodynamical_properties(self, Parse, sSingleConf, mesh = None, t_max = None, t_min = None, t_step = None):
#name = self.name
#metaInfoEnv = self.metaInfoEnv
......@@ -353,7 +353,7 @@ class get_properties():
Parse.addValue("sampling_method", "taylor_expansion")
Parse.addValue("sampling_method_expansion_order", 2)
Parse.addValue("frame_sequence_to_sampling_ref", sSamplingM)
Parse.close("section_sampling_method", sSamplingM)
Parse.closeSection("section_sampling_method", sSamplingM)
Parse.closeSection("section_frame_sequence",frameSeq)
......@@ -370,13 +370,13 @@ class get_properties():
sSingleConf = Parse.openSection("section_single_configuration_calculation")
for get in omit:
if get == "bands":
self.prep_bands(VaspToTHz, parameters = parameters)
self.prep_bands(Parse, parameters)
if get == "dos":
self.prep_density_of_states(mesh = mesh)
self.prep_density_of_states(Parse, mesh)
if get == "thermodynamical_properties":
self.prep_thermodynamical_properties(self, mesh = mesh, t_max = t_max, t_min = t_min, t_step = t_step)
self.prep_thermodynamical_properties(Parse, sSingleConf, mesh, t_max, t_min, t_step)
Parse.closeSection("section_single_configuration_calculation", sSingleConf)
Parse.close("section_run", sRun)
Parse.closeSection("section_run", sRun)
Parse.finishedParsingSession("ParseSuccess", None)
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