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Increase robustness: version check, prevent precompilation with MPI, automatically precompile in the workchain #17

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merged 8 commits into from
Jan 14, 2025

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Technici4n
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@Technici4n Technici4n commented Dec 17, 2024

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@mfherbst mfherbst left a comment

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Puh some of this Aiida stuff is really quite ugly.

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Actually one question: What will happen if a user badly messed up their AiidaDFTK installation ? Will this also trigger a precompile ? Maybe even get caught in an infinite loop ?

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Technici4n commented Dec 20, 2024

The expected behavior is that it will attempt a precompilation, the precompilation will fail, and the workchain will terminate. There should hopefully not be an infinite loop because:

  • The _attempted_precompilation_extra extra1 prevents multiple precompilations.
  • If the precompilation fails, the workchain is immediately terminated with ERROR_PRECOMPILATION_FAILURE.

Footnotes

  1. In AiiDA, an extra is a mutable node property.

@Technici4n Technici4n marked this pull request as ready for review January 14, 2025 17:05
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@mfherbst do you want to review this or not particularly?

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Lgtm

@Technici4n Technici4n merged commit 1376517 into main Jan 14, 2025
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@Technici4n Technici4n deleted the increase-robustness branch January 14, 2025 20:27
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Precompilation and MPI don't play well together Version consistency check
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