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[transp] Check if case.outputs was converted

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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.
This commit is contained in:
Manuel Zingl 2016-04-20 14:22:02 +02:00
parent 058e8e968f
commit 7fe5f0222c
1 changed files with 3 additions and 0 deletions
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python/sumk_dft_tools.py
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@ -611,6 +611,9 @@ class SumkDFTTools(SumkDFT):
if mpi.is_master_node(): if mpi.is_master_node():
ar = HDFArchive(self.hdf_file, 'r') 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 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() self.read_transport_input_from_hdf()
if mpi.is_master_node(): if mpi.is_master_node():