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Nexus: Radial density of requested species only #3099

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merged 3 commits into from
Apr 14, 2021

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mcbennet
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@mcbennet mcbennet commented Apr 14, 2021

Proposed changes

Allows users to calculate radial density of subset of species -- passed as an argument (species) to radial_density.
This can speed up workflows, for instance, when user is only interested in magnetic moment of one (or few) species.
Significant speed-up when user is resampling magnetic moment (or charge) of one (or few) species -- in this case radial_density will generally be called hundreds of times.

nxs-test yields 100% success rate.

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

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes. This PR is up to date with current the current state of 'develop'
  • N/A. Code added or changed in the PR has been clang-formatted
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • No. Documentation has been added (if appropriate)

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Can one of the admins verify this patch?

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@jtkrogel jtkrogel left a comment

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This looks fine.

@ye-luo
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ye-luo commented Apr 14, 2021

Okay to test

@ye-luo ye-luo merged commit db0341b into QMCPACK:develop Apr 14, 2021
@mcbennet mcbennet deleted the nxs_single_species_radial_density branch April 15, 2021 00:49
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4 participants