docs: reproducible RESPACK (SrVO3) tutorial - #17
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Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01Kp3mfWC9io4qwRsWuXM1Ec
Add a "RESPACK workflow" section to the cif2x tutorial (Japanese and English) following the approved design (docs/superpowers/specs/2026-07-01-respack-tutorial-design.md): - fixtures under docs/tutorial/cif2x/respack/: primitive cubic SrVO3.cif, the 3-task input.yaml (scf / nscf / respack), the namelist-only RESPACK template, pp.csv / cutoff.csv for the pinned SG15 ONCV v1.0 set (ecutwfc 80 Ry / ecutrho 320 Ry; the ONCV headers carry no usable cutoff metadata), and a README with the download+rename instructions - committed cif2x outputs (scf/scf.in, nscf/nscf.in, input.in) generated with the real SG15 UPFs and shown via literalinclude; regeneration is deterministic (byte-identical diff) - the downstream run (pw.x -> qe2respack -> RESPACK) is given as commands only Pseudopotential UPF files are documented but not bundled. Both Sphinx trees build; the only new warning is the same benign fortran-lexing retry the existing QE tutorial's scf.in already emits. Refs #15 (the sample-shape fix this tutorial is stacked on) Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Docs review: `cd pseudo` fails on a fresh checkout because git does not track the empty directory. Prepend mkdir -p in the tutorial (ja/en) and the fixture README. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Summary
Add a "RESPACK workflow" section to the cif2x tutorial (Japanese and English), following the design doc committed on this branch (
docs/superpowers/specs/2026-07-01-respack-tutorial-design.md). A reader can download the pinned pseudopotential set, runcif2x -t respack input.yaml SrVO3.cif, and obtain exactly the committedscf/scf.in/nscf/nscf.in/input.in.Stacked on #16 (the respack sample-shape fix); the base is set to that branch so this PR shows only the tutorial changes, and it will retarget to
mainautomatically when #16 merges.Changes
docs/tutorial/cif2x/respack/fixtures: primitive cubicSrVO3.cif, 3-taskinput.yaml(scf / nscf / respack), namelist-onlyrespack.in_tmpl(N_wannier = 3for the V t2g manifold, cRPA on),pp.csv/cutoff.csvfor the pinned SG15 ONCV v1.0 set, and a README with download instructions.curlURLs and the rename step to cif2x's<element>.<name>.UPFconvention. Cutoffs (ecutwfc80 Ry /ecutrho320 Ry) are supplied viaoptional.cutoff_filebecause ONCV UPF headers carry no usable cutoff metadata.literalinclude.docs/{ja,en}/source/cif2x/tutorial/index.rst: workflow overview, input parameter file, RESPACK template (user physics vs auto-generated k-path/SCDM), pseudopotential preparation, generation, and the downstream commands (pw.x→qe2respack→calc_wannier/chiqw/w3d/j3d) — commands only, no physics results.Verification
make htmlsucceeds for bothdocs/jaanddocs/en; allliteralincludepaths resolve. The only new warning is the same benign fortran-lexing retry ({automatic}token) that the existing QE tutorial'sscf.ininclude already emits.pytest tests/→ 268 passed.🤖 Generated with Claude Code