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Update Nexus inputs to specify legacy drivers#5278

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ye-luo merged 3 commits into
QMCPACK:developfrom
prckent:nexus_inputs_legacy
Jan 14, 2025
Merged

Update Nexus inputs to specify legacy drivers#5278
ye-luo merged 3 commits into
QMCPACK:developfrom
prckent:nexus_inputs_legacy

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@prckent

@prckent prckent commented Jan 13, 2025

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Proposed changes

Closes #5274

Spot checked about half of these by running directly or with --generate_only.

Did not verify QP or RMG examples, or most of the labs. The latter need simple updates/reactivation since they are Vesta specifc, or use currently missing pseudopotentials etc.

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

Delete the items that do not apply

  • Refactoring (no functional changes, no api changes)
  • Testing changes (e.g. new unit/integration/performance tests)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

nitrogen2, gcc14 mpi nightly configuration.

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • NA. Code added or changed in the PR has been clang-formatted
  • NA. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • NA. Documentation has been added (if appropriate)

@prckent

prckent commented Jan 13, 2025

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Test this please

Comment thread nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py Outdated
@ye-luo

ye-luo commented Jan 14, 2025

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Test this please

@ye-luo ye-luo merged commit 90ef815 into QMCPACK:develop Jan 14, 2025
@prckent prckent deleted the nexus_inputs_legacy branch January 14, 2026 14:24
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Update NEXUS examples to specify driver_version=legacy where appropriate

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