From e77ab74021069f475b26cafe2a5a59cccf589daa Mon Sep 17 00:00:00 2001 From: Matteo Giantomassi Date: Tue, 16 Jan 2018 00:07:39 +0100 Subject: [PATCH] Fix sigres unit test --- abipy/electrons/gw.py | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/abipy/electrons/gw.py b/abipy/electrons/gw.py index 589355cf..8b5e7d65 100644 --- a/abipy/electrons/gw.py +++ b/abipy/electrons/gw.py @@ -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