WannierNLQG v1.1.1

WannierNLQG v1.1.1

A maintenance update to Mixed-FFT caching, version-gated first-use coverage, and self-contained development tooling.

Changes

• Retain multiple operator/offset/block FFT results within the existing workspace memory limit, reuse compatible buffers and plans during least-recently-used eviction, and report cache evictions alongside FFT calls, hits, and peak memory.
• Ship source-owned first-use coverage and attribution tools, plus the complete foreground development runner and package-local skill.
• Retain the exact-CI tag gate and automated Draft workflow, and fix static boundary auditing of version-gated compiler declarations on Julia 1.13.

Compatibility

• Julia 1.10 remains the minimum supported version. Captured compiler signatures load only on their originating Julia 1.11.2; other compatible Julia versions use portable workloads and normal JIT. PrecompileTools is pinned to 1.2.1, and MPI is now part of the OperatorBundle and Wannierization extension triggers.
• Response formulas, integral sampling order, and deterministic reduction lanes are retained. Software versioning does not reset artifact wire identifiers; the documented reader contracts and migration requirements remain authoritative.
• The bundled development runner's established engineering scope is foreground-owned groups on macOS. Linux execution and complete kernel process-tree containment are not independently qualified. This release grants no new material-convergence, physics, production, or runtime-cache performance qualification.

WannierNLQG v1.1.0

WannierNLQG v1.1.0

WannierNLQG v1.1.0 adds linear and nonlinear response capabilities, task-derived operator exports, and a standard accepted-state Wannierization route.

Changes

• Adds vector chemical-potential inputs for Linear Transport and Orbital Magnetization, with shared Integral work across the ordered chemical-potential axis.
• Adds complex linear optical response and second-harmonic-generation susceptibility and conductivity for Brillouin-zone integrals and k slices.
• Adds task-derived Wannier operator selection and the fixed :hamiltonian_position and :full export profiles.
• Corrects neighbor-order reconstruction in derived uIu/uHu tensors and records reconstruction provenance.
• Makes construction_policy=:standard the default accepted-state route while retaining :strict as an explicit option.

Compatibility

• Linear Transport and Orbital Magnetization now require fermi_energies::Vector{Float64}; k slices accept a one-element vector. The strict transport output schema changes to /2.0, so older /1.0 five-file results require their original reader.
• Wannierization checkpoints use wire schema 1.2 and retain supported 1.1 reads; fixed-subspace capsules use 2.0 and retain supported 1.0/1.1 reads. Packed operator bundles remain at wire schema 1.1.
• Derived tensors and bundles affected by the neighbor-order correction must be rebuilt with a corrected assembler; the raw inputs are not invalidated by that defect.
• A finite accepted-state tight-binding model does not, by itself, establish material convergence or production eligibility.

See the full release notes and migration guidance for detailed contracts.

WannierNLQG v1.0.1 — Maintenance release

WannierNLQG v1.0.1

WannierNLQG v1.0.1 is a maintenance release that improves reporting, release checks, and documentation while retaining the v1.0.0 public interface.

Changes

• Clarifies Integral and k-slice progress reports with concise Fourier-plan summaries, timing and throughput labels, wrapped tables, and sanitized external paths.
• Improves Wannierization reports with neutral filenames, compact qualification summaries, and an atomic diagnostics sidecar.
• Organizes local and GitHub tests into explicit Fast, Full-only-shard, and MPI-only modes, and adds a tag gate tied to successful CI for the exact source commit.
• Updates user and developer documentation, theory descriptions, citation guidance, and project presentation.

Compatibility

• The v1.0.0 public API and migration guidance remain the baseline; public storage schemas remain at version 1.0.
• Operator bundles identify the v1.0.1 writer while retaining their documented historical reader compatibility.

WannierNLQG v1.0.0 — Initial public release

WannierNLQG v1.0.0

WannierNLQG v1.0.0 is the first public release of the Julia package for nonlinear optical responses and quantum geometry from Wannier tight-binding models.

Changes

• Introduces task-local configurations for Brillouin-zone integrals, k slices, and band-structure k paths, with nonlinear optical, spin-current, photon-drag, and quantum-geometric calculations.
• Provides ordinary and symmetry-adapted Wannier construction, operator generation, checkpointing, Direct and Mixed Fourier routes, and optional threaded or MPI execution for registered workflows.
• Adds response-symmetry reports and a magnetic point-group catalogue whose machine identity uses normalized colored operations; Hermann–Mauguin symbols are display labels.
• Includes public documentation, synthetic examples, and plotting tools.

Compatibility

• This is the first public API and file-format baseline; there is no earlier public release to migrate from.
• construction_policy=:diagnostic can export a finite state for review, but that output is not thereby qualified for production use.

Licensed under GPL-2.0-only; see the third-party notices. Detailed contracts are in the full release notes, changelog, and magnetic catalogue generation receipt.