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Phase 14 — Scientific completeness ​

Goal: close every item in "Known subsets" (index.md) so no reference behaviour of Crystal-Builder is a simplified port, then go beyond it where users of a standard library expect it. Items that change frozen structs (for example a refinable eta in PawleyOptions) are designed here with a 1.x-compatible extension where possible and otherwise scheduled for 17.1.

Release gate: v1.7.0; individual tasks may ship in PATCH/MINOR releases.

Task 14.1 — Diffraction ​

  • [ ] 14.1.1 Instrument model: wavelength, Caglioti U, V, W, pseudo-Voigt and TCH profiles, FCJ asymmetry, monochromator polarisation, any radiation (X-ray, neutron, electron) with neutron scattering lengths.
  • [ ] 14.1.2 Anisotropic displacement parameters (U_ij) in PXRD and Rietveld.
  • [ ] 14.1.3 Refinable eta and profile parameters in Pawley/Le Bail/ Rietveld (new option struct, old one kept).
  • [ ] 14.1.4 Single-crystal structure factors and HKL export; electron diffraction patterns.
  • [ ] 14.1.5 Remaining 7.x items: whole-range peak refinement, persistent parameter sets, Pareto sweep and knee, instrument presets, indexing engine agreement, cancellation, powder demo.

Task 14.2 — Optimizers and force fields ​

  • [ ] 14.2.1 CellFreedom (held lengths/volume) and external pressure.
  • [ ] 14.2.2 Cancellation, progress and trajectory output in every optimizer and scan; resumable scans written to disk.
  • [ ] 14.2.3 Generic scan coordinates (cell parameters, collective variables).
  • [ ] 14.2.4 Vinet and Birch-Murnaghan equations of state. Note: moved to core Task 9.6.2 (2026-11-11).
  • [ ] 14.2.5 Molecular dynamics (NVE/NVT Langevin/Nosé-Hoover, NPT) with deterministic seeds.
  • [ ] 14.2.6 Real DFTB+/xTB runs in the local CI when the binaries exist.

Task 14.3 — Structure operations ​

  • [ ] 14.3.1 Slab cuts that carry severed bonds and report cut.
  • [ ] 14.3.2 Explicit bonds propagated to every symmetry image; pair-specific bond ranges and the metal-metal switch exposed.
  • [ ] 14.3.3 Missing command types (TransformCell, MakeSlab, AssignWyckoff, Invert, DescendToSubgroup, MergeDuplicates, InsertMolecules, ApplyOptimizedGeometry, AddHydrogens, Prepare, SetAtomTypes) so every edit is undoable.
  • [ ] 14.3.4 Disorder: occupancy-aware supercell ordering Note: moved to core Tasks 9.5.2 and 9.5.3 (2026-11-11).
  • [ ] 14.3.5 Interfaces and heterostructures Note: moved to core Task 9.5.4 (2026-11-11).
  • [ ] 14.3.6 Defects: vacancies, substitutions and interstitials Note: moved to core Task 9.5.1 (2026-11-11).

Task 14.4 — Porosity and topology ​

  • [ ] 14.4.1 Channel percolation, probe-occupiable volume, per-mass areas, pore-size distribution. Note: moved to MOF Tasks 10.3.1 and 10.3.2 (2026-11-11).
  • [ ] 14.4.2 Structure-to-net contraction, vertex symbols, search by space group and transitivity, Blatov interpenetration classes.
  • [ ] 14.4.3 Full RCSR and PORMAKE data bundles (mof-data feature) and the global RMSD orientation fit. Note: moved to MOF Task 10.5.1 (2026-11-11).
  • [ ] 14.4.4 Mesh normals and OBJ/glTF output.

Task 14.5 — Reports and modules ​

  • [ ] 14.5.1 HTML and JSON report renderers; module registry CLI command.

Task 14.6 — Surfaces and docs ​

  • [ ] 14.6.1 Each closed item removed from "Known subsets", algorithm pages updated with references and tolerances, golden data extended.