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Print coordinates when NaN is detected #4401

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merged 2 commits into from
Jan 19, 2023
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ye-luo
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@ye-luo ye-luo commented Jan 18, 2023

Proposed changes

Rename expand ParticleSet::get to print and support particle count limit.
When NaN is detected, print all particle coordinates.
Also --verbosity=debug now prints all particle coordinates.

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?

laptop

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

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@prckent prckent left a comment

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Have you been able to trigger this?

@ye-luo
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ye-luo commented Jan 19, 2023

Have you been able to trigger this?

Only tested -"-vebose=debug". the print routine behaves as expected. Didn't have a way to directly trigger NaN.

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prckent commented Jan 19, 2023

Test this please

@prckent prckent merged commit 4a1f311 into QMCPACK:develop Jan 19, 2023
@ye-luo ye-luo deleted the print-coords branch January 19, 2023 19:26
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2 participants