Fixture README and DocC site (Paul merges)

.github/workflows/docs.yml

@@ -0,0 +1,52 @@
+# API reference: one DocC archive per module (the .docc catalogs under Sources/), merged into one static site and
+# published to GitHub Pages at https://mac4dstem.github.io/DiffractoKit/documentation/ on every tag.
+# On a pull request the site is built and uploaded as an artifact only, so a broken catalog fails before the tag.
+#
+# No swift-docc-plugin: the kit takes no package dependencies (CLAUDE.md). `xcodebuild docbuild` builds the archives
+# from the package's own schemes; `docc merge` (Xcode 16+) joins them. Needs Pages enabled with source "GitHub Actions"
+# (repository Settings > Pages). Copied from CuboKit's pattern; the module list is read from the .docc catalogs.
+name: Docs
+
+on:
+  push:
+    tags: ['*']
+  pull_request:
+    paths: ['Sources/**/*.docc/**', '.github/workflows/docs.yml', 'tools/build-docs.sh']
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: docs-${{ github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  build:
+    runs-on: macos-latest
+    timeout-minutes: 60
+    steps:
+      - uses: actions/checkout@v4
+      - name: Select the newest Xcode
+        run: |
+          xcode=$(ls -d /Applications/Xcode*.app | sort -V | tail -1)
+          sudo xcode-select -s "$xcode"
+          xcodebuild -version
+      - name: Build the site
+        run: tools/build-docs.sh .docs-site /DiffractoKit
+      - uses: actions/upload-pages-artifact@v3
+        with:
+          path: .docs-site
+
+  deploy:
+    needs: build
+    if: startsWith(github.ref, 'refs/tags/')
+    runs-on: ubuntu-latest
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    steps:
+      - id: deployment
+        uses: actions/deploy-pages@v4

.gitignore

@@ -5,6 +5,7 @@
 *.xcresult
 tools/benchmarks/inputs/
 tools/benchmarks/.build/
+.docs-site/
 
 # Local session rules, kept on disk only
 CLAUDE.md

Tests/Fixtures/README.md

@@ -0,0 +1,70 @@
+# Test fixtures
+
+One row per committed fixture file under `Tests/*/Fixtures/`: size, the script under `tools/` that names it (the generator or its
+pin script; a few scripts write a whole directory; a script found only by file-name prefix, tool-folder name or test module is marked so), and a note where the origin is not the kit's own pinned reference. 55 files.
+
+Licence: every fixture is generated from this kit's own code and the pinned Python reference (see `CLAUDE.md`, Reference) and ships under the kit's GPL-3.0-or-later licence, except the rows marked *third party*. Nothing here is the owner's data: the committed text fixtures carry no owner path or name (checked by search), and real datasets are read from `$MACEM_DATA` and never copied into the repo.
+
+## Third party
+
+3 files, listed in the table below with the note *third party*. Keep their licence line when the files move.
+
+## All fixtures
+
+| File | Size | Generated by | Note |
+|---|---|---|---|
+| `DiffractoCoreTests/Fixtures/alpha_quartz_P3221.cif` | 924 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/alpha_quartz_P3221_as_seeded.cif` | 712 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/calcite_R-3c_hex.cif` | 1.4 KB | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/cdi2_P-3m1.cif` | 462 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/cif-symmetry-pins.json` | 19.4 KB | `tools/cif-symmetry/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/fluorapatite_P63m.cif` | 781 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/gold_P1.cif` | 396 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/gold_centring_ops.cif` | 440 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/ideal_hcp_P1.cif` | 504 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/magnesium_P63mmc.cif` | 401 B | `tools/slice-4/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/magnesium_P63mmc_24ops.cif` | 896 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/mp-import/input-aluminium-v3.json` | 1.6 KB | `tools/mp-import/pins.py` | third party: Materials Project export; licence terms to be confirmed by Paul |
+| `DiffractoCoreTests/Fixtures/mp-import/input-magnesiumJSON.json` | 1.1 KB | `tools/mp-import/pins.py` | third party: Materials Project export; licence terms to be confirmed by Paul |
+| `DiffractoCoreTests/Fixtures/mp-import/input-siliconJSON.json` | 2.9 KB | `tools/mp-import/pins.py` | third party: Materials Project export; licence terms to be confirmed by Paul |
+| `DiffractoCoreTests/Fixtures/mp-import/pymatgen-pins.json` | 6.3 KB | `tools/mp-import/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/presets-pins.json` | 21.1 KB | `tools/presets/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/pyrite_Pa-3.cif` | 1.1 KB | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/pyrite_Pa-3_as_seeded.cif` | 787 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/refuter_F2a_Mg_shifted.cif` | 529 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_F2c_Au_shifted_exactdecimals.cif` | 588 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_F2d_NaCl_shifted.cif` | 703 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_F2e_quartz_shifted.cif` | 747 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_F2f_Mg_loop_0.37.cif` | 1.5 KB | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_F3_super7.cif` | 737 B | `tools/slice-1b/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/refuter_P1_cubic_1fe.cif` | 470 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_corundum_rh_p1.cif` | 1.3 KB | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/refuter_mixed_centred.cif` | 561 B | `tools/slice-1b/pins.py` (name prefix) |  |
+| `DiffractoCoreTests/Fixtures/rocksalt_Fm-3m_192ops.cif` | 3.5 KB | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/silicon_Fd-3m.cif` | 498 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/slice-1-pins.json` | 2.7 MB | `tools/slice-1/pins.py`, `tools/slice-1b/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/slice-1b-pins.json` | 2.2 MB | `tools/slice-1b/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/tetragonal-pins.json` | 14.3 KB | `tools/kit-0.0.4/tetragonal-pins.py` |  |
+| `DiffractoCoreTests/Fixtures/tetragonal_a_equals_c.cif` | 387 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/tetragonal_a_equals_c_4ops.cif` | 623 B | `tools/slice-1/pins.py` |  |
+| `DiffractoCoreTests/Fixtures/ws2_2H.cif` | 568 B | `tools/slice-1/pins.py`, `tools/slice-2/pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/indexing-display-pins.json` | 2.3 KB | `tools/mactem-pieces/indexing-display-pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/q-pins.json` | 129.3 KB | `tools/kit-0.0.4/q-pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/ring-overlay-pins.json` | 4.5 KB | `tools/mactem-pieces/ring-overlay-pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/slice-3-index-pins.json` | 4.7 MB | `tools/slice-3/index-pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/slice-3-ring-pins.json` | 139.8 KB | `tools/kit-0.0.4/q-pins.py`, `tools/slice-3/ring-pins.py` |  |
+| `DiffractoGeometryTests/Fixtures/slice-3b-apps-onone.json` | 133.3 KB | `tools/slice-3b/apps-parity/run.sh` |  |
+| `DiffractoGeometryTests/Fixtures/slice-3b-apps.json` | 133.3 KB | `tools/slice-3b/apps-parity/main.swift`, `tools/slice-3b/apps-parity/run.sh` |  |
+| `DiffractoGeometryTests/Fixtures/slice-3b-sweep.json` | 8.2 KB | `tools/slice-3b/sweep.py` |  |
+| `DiffractoOrientationTests/Fixtures/acom-matcher-pins.json` | 526.1 KB | `tools/acom-matcher/pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/orix-direction-pins.json` | 1.5 MB | `tools/orix/direction-pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/orix-disorientation-pins.json` | 1.5 MB | `tools/orix/disorientation-pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/orix-ipf-pins.json` | 484.0 KB | `tools/orix/ipf-pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/py4dstem-family-pins.json` | 1005.7 KB | `tools/symmetry/family-pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/py4dstem-family-real-pins.json` | 3.7 MB | `tools/symmetry/family-real-pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/slice-4-apps.json` | 12.9 MB | `tools/slice-4/apps-parity/main.swift`, `tools/slice-4/apps-parity/run.sh` |  |
+| `DiffractoOrientationTests/Fixtures/slice-4-pins.json` | 1.8 MB | `tools/slice-4/pins.py` |  |
+| `DiffractoOrientationTests/Fixtures/symmetry-pins.json` | 397.2 KB | `tools/cif-symmetry/pins.py`, `tools/orix/ipf-pins.py`, `tools/symmetry/color-table.py` +2 |  |
+| `DiffractoOrientationTests/Fixtures/trigonal-pins.json` | 14.0 KB | `tools/orix/ipf-pins.py`, `tools/symmetry/trigonal-pins.py` |  |
+| `DiffractoScatteringTests/Fixtures/slice-2-apps.json` | 2.1 MB | `tools/slice-2/apps-parity/main.swift`, `tools/slice-2/apps-parity/run.sh` |  |
+| `DiffractoScatteringTests/Fixtures/slice-2-pins.json` | 1.6 MB | `tools/slice-2/pins.py`, `tools/slice-3/index-pins.py`, `tools/slice-4/pins.py` |  |

tools/build-docs.sh

@@ -0,0 +1,26 @@
+#!/bin/bash
+# Builds the DocC site for every module with a .docc catalog and merges it into one static site.
+#   tools/build-docs.sh <output-dir> [<hosting-base-path>]     e.g. tools/build-docs.sh .docs-site /DiffractoKit
+# macOS with Xcode 16 or later. Output is gitignored (.docs-site).
+set -euo pipefail
+cd "$(dirname "$0")/.."
+out="${1:?output dir}"
+base="${2:-}"
+derived="$(mktemp -d)"
+trap 'rm -rf "$derived"' EXIT
+
+modules=$(find Sources -maxdepth 2 -name '*.docc' -exec basename {} .docc \; | sort)
+archives=()
+for m in $modules; do
+  xcodebuild docbuild -scheme "$m" -destination 'generic/platform=macOS' -derivedDataPath "$derived" >"$derived/$m.log" 2>&1 \
+    || { tail -30 "$derived/$m.log"; echo "docbuild failed for $m"; exit 1; }
+  archives+=("$(find "$derived/Build/Products" -name "$m.doccarchive" -maxdepth 3 | head -1)")
+done
+
+merged="$derived/DiffractoKit.doccarchive"
+xcrun docc merge "${archives[@]}" --output-path "$merged"
+rm -rf "$out"
+xcrun docc process-archive transform-for-static-hosting "$merged" --output-path "$out" ${base:+--hosting-base-path "$base"}
+# the site root has no page of its own: send it to the merged documentation landing page
+printf '<!doctype html><meta charset="utf-8"><meta http-equiv="refresh" content="0; url=%s/documentation/">' "${base}" > "$out/index.html"
+echo "built $out ($(echo "$modules" | wc -l | tr -d ' ') modules)"