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Initial SplineR2R offload#5198

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ye-luo merged 13 commits into
QMCPACK:developfrom
ye-luo:R2Roffload
Oct 11, 2024
Merged

Initial SplineR2R offload#5198
ye-luo merged 13 commits into
QMCPACK:developfrom
ye-luo:R2Roffload

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@ye-luo

@ye-luo ye-luo commented Oct 9, 2024

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Proposed changes

Initial implementation.

What type(s) of changes does this code introduce?

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

epyc-server

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted

@ye-luo

ye-luo commented Oct 9, 2024

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Test this please

@ye-luo

ye-luo commented Oct 10, 2024

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Test this please

@ye-luo ye-luo changed the title Intial SplineR2R offload Initial SplineR2R offload Oct 10, 2024
@ye-luo

ye-luo commented Oct 10, 2024

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Test this please

@PDoakORNL PDoakORNL left a comment

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I feel like there is some coverage missing here that would be nice to have, although its in keeping with the spotty coverage throughout the SplineX2X files.
The missing coverage for
SplineR2R<ST>::mw_evaluateDetRatios()
and one of the legs of the
const ST signed_one = (bc_sign & 1) ? -1 : 1;
being my only real concern with this PR.

@ye-luo

ye-luo commented Oct 10, 2024

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Test this please

@ye-luo

ye-luo commented Oct 11, 2024

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Test this please

@ye-luo

ye-luo commented Oct 11, 2024

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Test this please

@ye-luo

ye-luo commented Oct 11, 2024

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I feel like there is some coverage missing here that would be nice to have, although its in keeping with the spotty coverage throughout the SplineX2X files. The missing coverage for SplineR2R<ST>::mw_evaluateDetRatios() and one of the legs of the const ST signed_one = (bc_sign & 1) ? -1 : 1; being my only real concern with this PR.

Both covered with the newly added unit test based on LiH-x.

@ye-luo ye-luo merged commit b09d43d into QMCPACK:develop Oct 11, 2024
@ye-luo ye-luo deleted the R2Roffload branch October 11, 2024 21:00
@ye-luo ye-luo restored the R2Roffload branch October 11, 2024 21:00
@ye-luo ye-luo deleted the R2Roffload branch January 17, 2025 22:54
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2 participants