The 2026-09-27 integration adds independently packaged inherited workbenches. See REPLACEMENT_AUDIT.md and COMPAT_SOURCE_INVENTORY.json for current runtime coverage and exact additional source snapshots. The table below describes the original 2026-07 integration, not the newly imported workbenches.
The initial integration was prepared from the following public snapshots on 30 July 2026:
| Repository | Snapshot | License | Role retained in DiffractScout |
|---|---|---|---|
D-sudoasd/PhaseScout |
10e4cd4a7ae1317b4368ae4cce905e643d471584 |
MIT | composition parsing, subsystem discovery, candidate metadata, Materials Project acquisition, CIF/Cij provenance |
D-sudoasd/CIF2Peaks |
36e7e31419fa7ba2752e3e1bdf82e42b400e3b83 |
MIT | CIF validation, theoretical powder peaks, intensity channels, elasticity pairing, hkl-normal modulus, batch export |
No commit, branch, tag, release, issue, setting or file was changed in either source repository during this integration.
The source projects were connected by adjacent files and naming conventions. DiffractScout replaces that boundary with typed records and a single pipeline:
| Previous behavior | DiffractScout implementation |
|---|---|
| PhaseScout script-level Materials Project logic | PhaseProvider protocol plus optional MaterialsProjectProvider |
| Separate candidate index and CIF folder | DiscoveryResult and copied/downloaded inputs/ inside one bundle |
{stem}_elasticity.json convention |
Retained for compatibility and promoted into ElasticTensor with explicit frame and validation state |
| CIF2Peaks service/GUI orchestration | Headless pipeline.py, CLI, Python API and a thin GUI |
| pymatgen-required local diffraction | Gemmi-based offline engine; pymatgen remains optional through mp-api |
| Separate export files | Versioned provenance JSON and SHA-256 manifest covering the complete bundle |
| Literature fallback hints | Excluded from numerical tensor generation; missing Cij remains missing |
- Chemical-system subsystem expansion and candidate deduplication.
- Conventional-cell Materials Project download as the default.
- Explicit distinction between Materials Project DFT tensors and experimental elastic constants.
- Indexed peak columns containing
hkl,d,2θ,q,g, relative intensity and warnings. - LP and no-LP volume-normalized theoretical intensity channels, with legacy
R_hklaliases retained for compatibility. - Voigt engineering-shear convention for hkl-normal Young's modulus.
- CSV/Excel export intended for Origin, Excel and Python workflows.
Desktop and lab-facing behaviour from CIF2Peaks was reimplemented (not vendored as Tk UI) into headless modules consumed by CLI, GUI, and quick_export:
| DiffractScout module | Role relative to CIF2Peaks UX |
|---|---|
hkl.py |
Miller / Miller–Bravais labels and family helpers for peak tables |
export_views.py |
Laboratory Excel views: Chinese beginner peak headers and usage-guide sheets |
plotting / figure flags |
Optional 2θ figure export (include_figures, figure_preset); result bundles write SVG/PNG in the base install, while the figures extra enables the matplotlib path and paper-figure tooling |
elasticity_input.py |
User-supplied Cij parsing helpers without Tk (cubic / matrix text) |
quick_export.py |
One-shot local export with Cu Kα lab defaults and optional .xlsx path shortcut |
Canonical intensity names and legacy R_hkl aliases are documented in SCHEMA_ALIASES.md; engine differences versus CIF2Peaks/pymatgen are in ENGINE_PARITY.md.
Both source repositories were licensed under MIT with copyright 2026 D-sudoasd. DiffractScout is licensed under MIT and retains the source notice in NOTICE.md. Git history in the new repository records subsequent modifications; the source snapshot table provides the audit trail for the initial merge.