Fix sigres unit test

This commit is contained in:
Matteo Giantomassi 2018-01-16 00:07:39 +01:00
parent 18397f0731
commit e77ab74021
1 changed files with 12 additions and 11 deletions

View File

@ -922,16 +922,17 @@ class SigresFile(AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter)
return Marker(*(x, y, s))
@lazy_property
def params(self):
"""AttrDict dictionary with the GW convergence parameters, e.g. ecuteps"""
return self.reader.read_params()
#@lazy_property
#def params(self):
# """:class:`OrderedDict` with parameters that might be subject to convergence studies."""
# od = self.get_ebands_params()
# return od
# """AttrDict dictionary with the GW convergence parameters, e.g. ecuteps"""
# return self.reader.read_params()
@lazy_property
def params(self):
""":class:`OrderedDict` with parameters that might be subject to convergence studies e.g ecuteps"""
od = self.get_ebands_params()
od.update(self.reader.read_params())
return od
def close(self):
"""Close the netcdf file."""
@ -1775,7 +1776,7 @@ class SigresReader(ETSF_Reader):
def read_params(self):
"""
Read the parameters of the calculation.
Returns: |AttrDict| instance with the value of the parameters.
Returns: OrderedDict with the value of the parameters.
"""
param_names = [
"ecutwfn", "ecuteps", "ecutsigx", "scr_nband", "sigma_nband",
@ -1784,13 +1785,13 @@ class SigresReader(ETSF_Reader):
# Read data and convert to scalar to avoid problems with pandas dataframes.
# Old sigres files may not have all the metadata.
params = AttrDict()
params = OrderedDict()
for pname in param_names:
v = self.read_value(pname, default=None)
params[pname] = v if v is None else np.asscalar(v)
# Other quantities that might be subject to convergence studies.
params["nkibz"] = len(self.ibz)
#params["nkibz"] = len(self.ibz)
return params