Reproducibility data for WannierNLQG: A Julia package for nonlinear optical responses and quantum geometry from Wannier tight-binding models

Description

Supporting reproducibility dataset for the manuscript "WannierNLQG: A Julia package for nonlinear optical responses and quantum geometry from Wannier tight-binding models". The archive contains the material-specific GeS and spin-orbit-coupled 2H-bilayer MoS2 tight-binding inputs; representative formal spectra and k-resolved outputs; numerical metadata; calculation and post-processing scripts; provenance, parameter mappings, validation records, and promotion receipts; rendered manuscript figures; and SHA-256 checksums. Small API smoke-test outputs generated with the public WannierNLQG v1.0.0 release are included to verify archived paths and scripts. These smoke tests establish engineering executability only and do not constitute convergence, physics, or production qualification. Existing qualification labels in the archived provenance remain authoritative.

Steps to reproduce

Use the public WannierNLQG v1.0.0 release and instantiate its Julia environment. From the extracted archive root, run: (1) JULIA_NUM_THREADS=1 OPENBLAS_NUM_THREADS=1 OMP_NUM_THREADS=1 MKL_NUM_THREADS=1 julia --project=/path/to/WannierNLQG-v1.0.0 scripts/GeS/run_figure2.jl integral_smoke archive_ges_smoke; (2) with the same environment variables, julia --project=/path/to/WannierNLQG-v1.0.0 scripts/GeS/run_figure3.jl --mesh=4 --case=iqmk --output-root=generated/GeS/figure3_smoke; (3) with the same environment variables, julia --project=/path/to/WannierNLQG-v1.0.0 scripts/MoS2/run.jl smoke 3 archive_mos2_smoke. Formal meshes are substantially more expensive; their exact settings and the original MPI execution contract are recorded in the archived scripts and metadata. Verify archive integrity with shasum -a 256 -c SHA256SUMS.

Institutions

• Zhejiang University

  Zhejiang, Hangzhou

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