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Nexus: interface for RMG code #2932

Merged
merged 24 commits into from
Feb 18, 2021
Merged

Nexus: interface for RMG code #2932

merged 24 commits into from
Feb 18, 2021

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jtkrogel
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Proposed changes

This PR includes an initial Nexus interface to RMG. The interface to this point drives RMG calculations alone; workflows involving QMCPACK are left to a later PR. Unit tests for input generation, etc, are included as well as a user example for diamond.

RMG workflows generated by Nexus have been explicitly tested against similar ones for QE, yielding quantiative agreement on converged SCF energies.

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 and workstation

Checklist

  • Yes. This PR adds tests to cover any new code, or to catch a bug that is being fixed

@qmc-robot
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Can one of the admins verify this patch?

@ye-luo
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ye-luo commented Feb 18, 2021

Okay to test

@ye-luo ye-luo merged commit 9bdadb3 into QMCPACK:develop Feb 18, 2021
@jtkrogel jtkrogel deleted the nx_rmg branch March 22, 2021 12:54
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3 participants