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Nexus: support orbital images XML element - #5448

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ye-luo merged 2 commits into
QMCPACK:developfrom
jtkrogel:nx_orbimg
Apr 17, 2025
Merged

Nexus: support orbital images XML element#5448
ye-luo merged 2 commits into
QMCPACK:developfrom
jtkrogel:nx_orbimg

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@jtkrogel

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Proposed changes

Small update relating to legacy.

This PR adds support in Nexus to read/write the orbital images XML element in the input file. It also updates the xsf file reader class to handle the C-ordered xsf output produced by the orbital images code in legacy QMCPACK.

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?

Workstation

Checklist

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

@ye-luo

ye-luo commented Apr 17, 2025

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Test this please

@ye-luo
ye-luo enabled auto-merge April 17, 2025 20:04
@ye-luo
ye-luo merged commit e605d34 into QMCPACK:develop Apr 17, 2025
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2 participants