PwBaseWorkChain
: Always do full restart for ERROR_OUT_OF_WALLTIME
#1012
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Fixes #968
The current error handler for the
ERROR_OUT_OF_WALLTIME
exit code of thePwCalculation
will restart from scratch in case the structure has changed during thepw.x
run, as is typically the case forrelax
/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.