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Pull requests: QMCPACK/qmcpack

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Pull requests list

Add experimental DeepQMC wavefunction inference
#6061 opened Jul 28, 2026 by PDoakORNL Contributor • Draft
9
Nexus: fix closure indentation to follow style guide
#6060 opened Jul 28, 2026 by jtkrogel Contributor Loading…
Nexus: support nrule in generated QMCPACK input files
#6059 opened Jul 27, 2026 by jtkrogel Contributor Loading…
1
Nexus: Move class variables to immutable types, remove constants created by str.split() cleanup For cleanling legacy lines of code enhancement nexus optimization python Pull requests that update python code refactor
#6058 opened Jul 27, 2026 by brockdyer03 Contributor Loading…
@brockdyer03
43
Nexus: add error screening functionality
#6056 opened Jul 24, 2026 by jtkrogel Contributor Loading…
44
Migrate to Catch2 v3.15.2
#6053 opened Jul 24, 2026 by prckent Contributor • Draft
8
Potential fix for GCC16 SFINAE warnings
#6050 opened Jul 23, 2026 by prckent Contributor Loading…
Nexus: Add code to automatically generate the input parameters for QE's pw.x cleanup For cleanling legacy lines of code enhancement nexus python Pull requests that update python code
#6049 opened Jul 22, 2026 by brockdyer03 Contributor • Draft
2 of 7 tasks
@brockdyer03
2
Nexus: Add PseudoSet class to improve pseudopotential handling for users. enhancement nexus python Pull requests that update python code
#6043 opened Jul 14, 2026 by brockdyer03 Contributor Loading…
@brockdyer03
33
migrate from deprecated .origin
#6038 opened Jul 12, 2026 by correaa Contributor Loading…
3
Use cxx library debug hardening in debug builds
#6036 opened Jul 10, 2026 by prckent Contributor Loading…
2
Nexus: Rework physical_system.py enhancement nexus python Pull requests that update python code refactor
#6010 opened Jul 2, 2026 by brockdyer03 Contributor Loading…
@brockdyer03
3
fixed issue with possible zero-sized gemm call in TWFFastDeriv code
#6004 opened Jun 22, 2026 by kgasperich Contributor Loading…
16
Nexus: New documentation theme and structure dependencies Pull requests that update a dependency file documentation nexus python:uv Pull requests that update python:uv code python Pull requests that update python code
#5978 opened May 20, 2026 by brockdyer03 Contributor Loading…
1
@brockdyer03
9
[WIP] Update of Perlmutter build script help wanted
#5926 opened Apr 24, 2026 by brockdyer03 Contributor • Draft
7 tasks
@brockdyer03
17
Nexus: Add check for failure to properly call qmcpack executable nexus python Pull requests that update python code
#5836 opened Mar 3, 2026 by brockdyer03 Contributor • Draft
17
[WIP] Nexus: Rework of pwscf_input.py documentation enhancement help wanted in progress nexus python Pull requests that update python code refactor
#5823 opened Feb 20, 2026 by brockdyer03 Contributor • Draft
12 tasks
@kayahans @brockdyer03
20
[WIP] Nexus: Enhanced simulations with error handling, branching and looping
#5673 opened Nov 20, 2025 by kayahans Contributor Loading…
3 of 5 tasks
3
[WIP] Degenerated CI Optimization
#5582 opened Jul 26, 2025 by NastaMauger Contributor Loading…
13
Change Kshell sorting precision to full precision
#5411 opened Apr 2, 2025 by ye-luo Contributor • Draft
1
7
[WIP] Nexus Wannier90 Interface
#5385 opened Mar 19, 2025 by kayahans Contributor Loading…
4 of 8 tasks
9
[WIP] Add cusp correction based on atomic orbitals
#4901 opened Jan 16, 2024 by mdewing Contributor • Draft
nexus rmg updates
#4747 opened Sep 26, 2023 by kgasperich Contributor Loading…
3 tasks done
@kgasperich @anbenali
10
[WIP] Soa spherical tensor
#4714 opened Aug 25, 2023 by anbenali Contributor Loading…
8
convert h5 orbs from spherical to Cartesian
#4364 opened Dec 14, 2022 by kgasperich Contributor Loading…
6
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