An initialization run of pw.x is triggered by putting an aiida.exit file in the working directory. This will cause the code to just execute the preamble and then exit. This is used by the automatic parallelization functionality of the PwBaseWorkChain. However, the new schema-based parser of the XML output since Quantum ESPRESSO v6.3 fails to validate the XML produced during such a run, since it is incomplete. If the developers of QE do not fix this, our parser will have work around this. If the initialization is passed in the inputs settings, the failure of the XML parsing should be ignored.
sphuber
commented
5 years ago
An initialization run of
pw.xis triggered by putting anaiida.exitfile in the working directory. This will cause the code to just execute the preamble and then exit. This is used by the automatic parallelization functionality of thePwBaseWorkChain. However, the new schema-based parser of the XML output since Quantum ESPRESSO v6.3 fails to validate the XML produced during such a run, since it is incomplete. If the developers of QE do not fix this, our parser will have work around this. If theinitializationis passed in the inputs settings, the failure of the XML parsing should be ignored.