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Issue 55 docs dataset and install - #59

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issue-55-docs-dataset-and-install
Sep 11, 2026
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junwen94 merged 2 commits into
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issue-55-docs-dataset-and-install

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campaigns/qe/kpoints/ was the operating rig of the PseudoDojo SCF run, which
is still in flight and has published nothing. It named the live AiiDA group,
the profile, our SCARF code label and dated workchain counts, and nobody
outside could run it anyway: the scripts refuse to start without a local
parquet snapshot regenerated from our database. It was never a reproduction
path, so it leaves the public repository and stays local.

tests/test_extension_monitor.py tested those scripts and goes with them.

What reproduction means is now stated correctly. Both pages had a "Reproducing
it" section that loaded a CIF, regenerated a k-path and plotted a band
structure -- that is exploring published data, and it is now called that.
Reproduce is running the calculations: submit_scf_sweeps over a kindex ladder
for the SCF sweeps, PwBandsWorkChain with a pinned bands_kpoints_distance for
the nscf bands. Both scripts are self-contained and their imports, signatures
and override keys are checked against the installed packages.

"Data campaign" was internal jargon, so the section is now Calculations, and
docs/campaigns/ becomes docs/calculations/.

Fixed while there: README's Submit Example imported kindex_points from a
module that does not exist and passed a 0-based lower bound; the QE install
page told readers to install PseudoDojo for "the current campaign" when the
published records use SSSP; the convergence reference linked to a campaign.yaml
that is now gone.
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