Among 200 submitted workchains, three failed with more or less same issue reporting:
xml.etree.ElementTree.ParseError: no element found: line 19864, column 0
which refers to issue in parsing vasprun.xml that in turn is related to incomplete file with not properly closed tags.
The actual issue is that calculation has been aborted by VASP due to the failure in optimization steps with available info in _scheduler-stdout.txt stating that LAPACK: Routine ZPOTRF failed!. Although we have handler in place to take care of this issue, it is being triggered only if VaspCalculation is finished and actually passed to VaspBaseWorkChain. In this case, VaspCalculation is in Excepted state and therefore, workchain could not handle the failure.
context
Among 200 submitted workchains, three failed with more or less same issue reporting:
which refers to issue in parsing
vasprun.xmlthat in turn is related to incomplete file with not properly closed tags. The actual issue is that calculation has been aborted byVASPdue to the failure in optimization steps with available info in_scheduler-stdout.txtstating thatLAPACK: Routine ZPOTRF failed!. Although we have handler in place to take care of this issue, it is being triggered only ifVaspCalculationis finished and actually passed toVaspBaseWorkChain. In this case,VaspCalculationis inExceptedstate and therefore, workchain could not handle the failure.proposed solution:
Current solution that comes to my mind is better handling of exception in: https://github.com/morgan-group-bath/aiida-bjm/blob/11a542a7658ce4a006bb7db31a7a5b55de6a9a00/aiida_bjm/parsers/__init__.py#L105-L112 As if we do so, then
vrunwill be set toNoneand will have theoutput_paramterswitherrorthat will be passed to base to trigger error handling mechanism.