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[WIP]nexus rmg updates #4747

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kgasperich
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@kgasperich kgasperich commented Sep 26, 2023

Please review the developer documentation
on the wiki of this project that contains help and requirements.

Proposed changes

  • add RMG to ppset known codes
  • drive RMG NSCF workflow with Nexus
  • drive SD-DMC calculation workflow with Nexus starting with RMG orbitals

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

Delete the items that do not apply

  • 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'
  • No. Code added or changed in the PR has been clang-formatted
  • Yes. This PR adds tests to cover any new code
  • Yes. Documentation has been added (if appropriate) : Full nexus example.

@anbenali anbenali marked this pull request as ready for review September 28, 2023 20:56
@jtkrogel
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@anbenali what is still needed to move this out of WIP for review?

@anbenali
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I want to have it working with the MSD route as well. However, we can still just create another PR.

@prckent
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prckent commented Oct 10, 2023

Better to keep things moving imo.

@prckent
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prckent commented May 15, 2024

Checking on the status of this. It still has [WIP] but does anything still need to be done besides solving the conflict on qmcpack.py?

@jtkrogel
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@anbenali @kgasperich ping

@prckent
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prckent commented Jun 26, 2024

Ping. Can you remove the wip or is another update needed?

@anbenali anbenali changed the title [WIP] nexus rmg updates [WIP]nexus rmg updates Sep 17, 2024
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4 participants