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docs: reproducible RESPACK (SrVO3) tutorial - #17

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docs: reproducible RESPACK (SrVO3) tutorial#17
k-yoshimi wants to merge 3 commits into
fix/respack-scf-nscf-contentfrom
feat/respack-tutorial

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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, run cif2x -t respack input.yaml SrVO3.cif, and obtain exactly the committed scf/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 main automatically when #16 merges.

Changes

  • docs/tutorial/cif2x/respack/ fixtures: primitive cubic SrVO3.cif, 3-task input.yaml (scf / nscf / respack), namelist-only respack.in_tmpl (N_wannier = 3 for the V t2g manifold, cRPA on), pp.csv / cutoff.csv for the pinned SG15 ONCV v1.0 set, and a README with download instructions.
  • Pseudopotentials are not bundled: the tutorial gives the exact curl URLs and the rename step to cif2x's <element>.<name>.UPF convention. Cutoffs (ecutwfc 80 Ry / ecutrho 320 Ry) are supplied via optional.cutoff_file because ONCV UPF headers carry no usable cutoff metadata.
  • Committed cif2x outputs generated with the real SG15 UPFs, shown via literalinclude.
  • New tutorial section appended to 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.xqe2respackcalc_wannier/chiqw/w3d/j3d) — commands only, no physics results.

Verification

  • make html succeeds for both docs/ja and docs/en; all literalinclude paths resolve. The only new warning is the same benign fortran-lexing retry ({automatic} token) that the existing QE tutorial's scf.in include already emits.
  • Regenerating the outputs from the committed fixtures is deterministic (byte-identical diff).
  • pytest tests/ → 268 passed.

🤖 Generated with Claude Code

@k-yoshimi
k-yoshimi force-pushed the feat/respack-tutorial branch from ac305e9 to c6006b0 Compare July 2, 2026 11:08
Kazuyoshi Yoshimi and others added 3 commits July 2, 2026 20:24
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>
@k-yoshimi
k-yoshimi force-pushed the feat/respack-tutorial branch from c6006b0 to 7752bc9 Compare July 2, 2026 11:25
@k-yoshimi
k-yoshimi deleted the branch fix/respack-scf-nscf-content July 2, 2026 11:27
@k-yoshimi k-yoshimi closed this Jul 2, 2026
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