Commit 8c2209c8 authored by Pavel Ondračka's avatar Pavel Ondračka Committed by Markus Scheidgen
Browse files

Fix parsing of smearing_kind

parent 7f8a0428
......@@ -196,18 +196,6 @@ class Wien2kContext(object):
def onClose_section_system(self, backend, gIndex, section):
#backend.addValue("smearing_kind", x_fleur_smearing_kind)
smearing_kind = section['x_wien2k_smearing_kind']
if smearing_kind is not None:
# value = ''
backend.addValue('x_wien2k_smearing_kind', value)
smearing_width = section['x_wien2k_smearing_width']
if smearing_width is not None:
# value = ''
backend.addValue('x_wien2k_smearing_width', value)
# atom labels
atom_labels = section['x_wien2k_atom_name']
if atom_labels is not None:
......
......@@ -45,6 +45,15 @@ class Wien2kIn2Context(object):
# allows to reset values if the same superContext is used to parse different files
self.initialize_values()
def onClose_section_method(self, backend, gIndex, section):
smearing_kind = section['x_wien2k_smearing_kind'][0]
if smearing_kind is not None:
if 'TETRA' in smearing_kind:
backend.addValue('smearing_kind', 'tetrahedra')
elif 'TEMP' in smearing_kind:
backend.addValue('smearing_kind', 'fermi')
elif 'GAUSS' in smearing_kind:
backend.addValue('smearing_kind', 'gaussian')
# description of the input
def buildIn2Matchers():
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment