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HpBaseWorkChain: implement restart from last q point process_handler #34

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bastonero opened this issue Jan 18, 2023 · 0 comments
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@bastonero
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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.

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).

@bastonero bastonero changed the title HpBaseWorkChain: implement restart from last q points process_handler HpBaseWorkChain: implement restart from last q point process_handler Jan 18, 2023
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