From 7fe5f0222c33873e25f1ce7f9f5599f35570c5c9 Mon Sep 17 00:00:00 2001 From: Manuel Zingl Date: Wed, 20 Apr 2016 14:22:02 +0200 Subject: [PATCH] [transp] Check if case.outputs was converted The wien2kconverter reads case.outputs only if present. Thus the transport code has to check if the necessary data is in the dft_misc_input subgroup. --- python/sumk_dft_tools.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index c394c185..9d369b2a 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -611,6 +611,9 @@ class SumkDFTTools(SumkDFT): if mpi.is_master_node(): ar = HDFArchive(self.hdf_file, 'r') if not (self.transp_data in ar): raise IOError, "transport_distribution: No %s subgroup in hdf file found! Call convert_transp_input first." %self.transp_data + # check if outputs file was converted + if not ('n_symmetries' in ar['dft_misc_input']): raise IOError, "transport_distribution: n_symmetries missing. Check if case.outputs file is present and call convert_misc_input() or convert_dft_input()." + self.read_transport_input_from_hdf() if mpi.is_master_node():