All pull requests

Pull requests

• Fix one-body RPA Jastrow construction with multiple species

  c/c++
  #6280·prckent opened Sep 25, 2026Contributor·

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• Fix use after move in backflow builder

  c/c++
  #6279·prckent opened Sep 25, 2026Contributor·

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  1

• Nexus: Move __init__ arguments for Simulation to __init__ definition.

  nexuspython
  #6275·brockdyer03 opened Sep 24, 2026Contributor·

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  1

• Implement pseudo-Hamiltonian diffusion propagator in the batched driver (L2 potentials)

  c/c++cmake
  #6273·jtkrogel opened Sep 23, 2026Contributor·

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  21

• Add a per-step vmc.dat file

  c/c++cmakedocumentationnexuspython
  #6272·jtkrogel opened Sep 23, 2026Contributor·

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  13

• Nexus: Remove legacy settings compatibility

  nexuspython
  #6271·brockdyer03 opened Sep 22, 2026Contributor·

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  3

• Nexus: qmcpack scalar.dat and input readers

  nexuspython
  #6270·jtkrogel opened Sep 22, 2026Contributor·

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  56

• [WIP] VMCBatch all particle move

  c/c++cmake
  #6265·PDoakORNL opened Sep 21, 2026Contributor·

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• Nexus: Add linter workflow

  nexus
  #6261·brockdyer03 opened Sep 20, 2026Contributor·

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  4

• Nexus: trim down error keys to avoid false-positives

  nexuspython
  #6259·jtkrogel opened Sep 18, 2026Contributor·

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  31

• Nexus: Enable simulation-specific logging

  nexuspython
  #6252·brockdyer03 opened Sep 17, 2026Contributor·

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  8

• Nexus: Harden error detection for QE runs

  nexuspython
  #6251·brockdyer03 opened Sep 17, 2026Contributor·

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  1

  18

• Nexus: Bump Python version to 3.11, and bump package versions

  documentationnexuspython
  #6250·brockdyer03 opened Sep 17, 2026Contributor·

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  2

• Nexus: Refactor machines.py to simplify adding a new supercomputer

  documentationnexuspython
  #6243·brockdyer03 opened Sep 16, 2026Contributor·

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  5

• Nexus: Migrate Simulation.application_results to use bit flags over set of strings

  nexuspython
  #6242·brockdyer03 opened Sep 16, 2026Contributor·

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  9

• Nexus: Update qdens command-line argument parsing

  nexuspython
  #6213·brockdyer03 opened Sep 8, 2026Contributor·

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  7

• Update QMCPACK documentation style

  documentationpython
  #6195·brockdyer03 opened Sep 1, 2026Contributor·

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  2

  

• WIP: Supercell tiling and Hessian support for plane-wave orbitals

  c/c++cmake
  #6177·prckent opened Aug 29, 2026Contributor·

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• Nexus: PseudoSet user guide

  documentationnexuspython
  #6165·brockdyer03 opened Aug 26, 2026Contributor·

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  25

  

• Nexus: [Draft] Expanding dynamic workflows

  nexuspython
  #6146·kayahans opened Aug 21, 2026Contributor·

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  1

• fixed issue with possible zero-sized gemm call in TWFFastDeriv code

  #6004·kgasperich opened Jun 22, 2026Contributor·

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  16

• [WIP] Nexus: Enhanced simulations with error handling, branching and looping

  #5673·kayahans opened Nov 20, 2025Contributor·

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  3

• Degenerated CI Optimization

  c/c++documentation
  #5582·NastaMauger opened Jul 26, 2025Contributor·

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  14

• [WIP] Nexus Wannier90 Interface

  stale
  #5385·kayahans opened Mar 19, 2025Contributor·

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  10

• [WIP] Add cusp correction based on atomic orbitals

  #4901·mdewing opened Jan 16, 2024Contributor·

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  2