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Nexus: First step to ridding us of Particles#6030

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brockdyer03 wants to merge 5 commits into
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brockdyer03:phys-sys-rework-1
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Nexus: First step to ridding us of Particles#6030
brockdyer03 wants to merge 5 commits into
QMCPACK:developfrom
brockdyer03:phys-sys-rework-1

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@brockdyer03

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Proposed changes

First step from #6010.

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

  • Refactoring (no functional changes, no api changes)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Laptop, Fedora Linux 43 (KDE Plasma Desktop Edition)
AMD Ryzen 7 PRO 7840U (8 cores, 16 logical processors)

Python        3.14.5
uv            0.11.26
cif2cell      2.1.0
coverage      7.15.0
h5py          3.16.0
matplotlib    3.11.0
numpy         2.5.1
pycifrw       4.4.6
pydot         4.0.1
pytest        9.1.1
pytest-cov    7.1.0
pytest-order  1.5.0
scipy         1.18.0
seekpath      2.2.1
spglib        2.7.0
sphinx        9.1.0

Checklist

    • I have read the pull request guidance and develop docs
    • This PR is up to date with the current state of 'develop'

@brockdyer03 brockdyer03 requested a review from jtkrogel July 8, 2026 14:18

@jtkrogel jtkrogel left a comment

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Update physical system interface to fully hide particles classes. See comments.

Comment thread nexus/nexus/physical_system.py Outdated
Comment thread nexus/nexus/physical_system.py Outdated
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Comment thread nexus/nexus/physical_system.py
Comment thread nexus/nexus/qmcpack_input.py Outdated
Comment thread nexus/nexus/quantum_package_input.py Outdated
Comment thread nexus/nexus/rmg_input.py Outdated
Comment thread nexus/nexus/vasp_input.py Outdated
Comment thread nexus/nexus/gamess.py Outdated
@brockdyer03 brockdyer03 requested a review from jtkrogel July 9, 2026 11:41

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Comment thread nexus/nexus/pwscf_input.py Outdated
Comment thread nexus/nexus/qmcpack_input.py Outdated
Comment thread nexus/nexus/qmcpack_input.py Outdated

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Looks good now.

@prckent

prckent commented Jul 9, 2026

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Test this please

@prckent prckent enabled auto-merge July 9, 2026 17:24
@prckent

prckent commented Jul 9, 2026

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Note that due to scheduled maintenance the self-hosted CI will likely go down before the initial invocation completes. We'll restart on ~Tuesday.

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3 participants