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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 the start_q , last_q and sum_pertq.
Implementing the process_handler in the HpBaseWorkChain.
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).
The text was updated successfully, but these errors were encountered:
bastonero
changed the title
HpBaseWorkChain: implement restart from last q points process_handlerHpBaseWorkChain: implement restart from last q point process_handlerJan 18, 2023
Currently, the
hp.x
code does not support restart features. Nevertheless, the code is able to stop smoothly at a given q point. Thus, aprocess_handler
can be implemented in theHpBaseWorkChain
to handle this issue.This implementation would require at least:
HpParser
to be able to detect the error, the exact q point in which it finished, and the remaining ones to compute.HpCalculation
to support thestart_q
,last_q
andsum_pertq
.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 thehp.x
code does not support an initialization run printing the q points that will compute (even when settingiverbosity=3
or higher).The text was updated successfully, but these errors were encountered: