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[Feature Request] _select which step to do in dpgen run, and manually do some processes_ #1125

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xczics opened this issue Jan 27, 2023 · 0 comments
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enhancement New feature or request

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@xczics
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xczics commented Jan 27, 2023

Summary

How about adding a "skip-stage" like parameter in dpgen run param parameters? When dpgen run deal with skipped stages, it just waits and checks the data needed by the next step prepared.

Detailed Description

I run dpgen script on a totally different machine from where I run FP calculations. I wonder whether I can do the FP calculation and collect the FP data manually, and just give the prepared result to dpgen again.
The fellow is what I do to get such processes:

  • Give fake param and machine parameters about FP steps to let the dpgen shutdown at FP step (do stage 6 but not do stage 7)
  • Manually collect the POSCAR prepared by dpgen.
  • Run FP processes on another machine.
  • Filter and collect FP output data.
  • Add collected FP data to the system list and build a new folder to run a new dpgen run job.

I have to do such, because 1) I use FP software that dpgen does not support now, and 2) the machine I do FP can not automatically communicate with where I run dpgen script.

I wonder whether dgen run can add a param parameter to control which step to skip and wait for data manually prepared.

@njzjz njzjz added enhancement New feature or request and removed new feature labels Oct 30, 2023
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