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JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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Banddos workchain stalls if fleur code is not correctly labelled to be with HDF5 #144

Closed janssenhenning closed 2 years ago

janssenhenning commented 3 years ago

The fleur CI job times out on the first attempt of a banddos regression test example: https://iffgit.fz-juelich.de/fleur/fleur/-/jobs/370633 The timeout is 500s and the structure is bulk Si (same as the SCF workchain tests)

This does not happen if the local executable is correctly labelled as compiled with HDF5. However this should not lead to some deadlock but a clear error

I do not know currently:

  1. If this is caused by something in the FleurBandDosWorkChain
  2. If this is caused by something in the FleurCalculation
  3. Or if this is a bug in the aiida-core logic if the files in the local_copy_list do not exist