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Description
Currently, the hp.x
code does not support restart features. Nevertheless, the code is able to stop smoothly at a given q point. Thus, a process_handler
can be implemented in the HpBaseWorkChain
to handle this issue.
This implementation would require at least:
- Modifying the
HpParser
to be able to detect the error, the exact q point in which it finished, and the remaining ones to compute. - Modifying the
HpCalculation
to support thestart_q
,last_q
andsum_pertq
. - Implementing the
process_handler
in theHpBaseWorkChain
.
Note that this can be done ONLY when perturb_only_atom is used.
In principle one should also be able to write a new HpParallelizeQpointsWorkChain
, for which every q points is computed. Nevertheless, currently the hp.x
code does not support an initialization run printing the q points that will compute (even when setting iverbosity=3
or higher).