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Add a handler for kpoint set change error message#401

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Andrew-S-Rosen wants to merge 5 commits into
materialsproject:masterfrom
Andrew-S-Rosen:kpt_set_change
Closed

Add a handler for kpoint set change error message#401
Andrew-S-Rosen wants to merge 5 commits into
materialsproject:masterfrom
Andrew-S-Rosen:kpt_set_change

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@Andrew-S-Rosen Andrew-S-Rosen commented Sep 8, 2025

Summary

Closes #397 by adding a handler for the message below. It removes NPAR.

 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     VASP internal routines have requested a change of the k-point set.      |
|     Unfortunately, this is only possible if NPAR=number of nodes.           |
|     Please remove the tag NPAR from the INCAR file and restart the          |
|     calculation.                                                            |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft September 8, 2025 16:33
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review September 8, 2025 16:36
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Add a handler for "Vasp internal routines have requested a change..."

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