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PwBaseWorkChain: Always do full restart for ERROR_OUT_OF_WALLTIME #1012

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PwBaseWorkChain: Always do full restart for ERROR_OUT_OF_WALLTIME #1012

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Commits on Feb 23, 2024

  1. PwBaseWorkChain: Always do full restart for ERROR_OUT_OF_WALLTIME 

    The current error handler for the `ERROR_OUT_OF_WALLTIME` exit code of the
`PwCalculation` will restart from scratch in case the structure has changed during the
`pw.x` run, as is typically the case for `relax`/`vc-relax` calculations. For larger
structures and more complex calculations - such as those using Hubbard corrections -
this can be quite inefficient since obtaining the electronic ground state is often
more challenging and hence expensive.

Here we adapt the error handler to always do a full restart from the previous
calculation. In case the structure has changed, we still set it as the input structure
of the restart calculation.
    @mbercx
    mbercx committed Feb 23, 2024
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