quantized-lab 0.27.0__tar.gz → 0.28.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (1156) hide show
  1. quantized_lab-0.28.0/PKG-INFO +198 -0
  2. quantized_lab-0.28.0/pyproject.toml +178 -0
  3. quantized_lab-0.28.0/src/quantized/__init__.py +11 -0
  4. quantized_lab-0.28.0/src/quantized/app.py +285 -0
  5. quantized_lab-0.28.0/src/quantized/auth.py +129 -0
  6. quantized_lab-0.28.0/src/quantized/body_limit.py +120 -0
  7. quantized_lab-0.28.0/src/quantized/calc/decimate.py +177 -0
  8. quantized_lab-0.28.0/src/quantized/calc/encoding_text.py +91 -0
  9. quantized_lab-0.28.0/src/quantized/calc/figure.py +495 -0
  10. quantized_lab-0.28.0/src/quantized/calc/figure_axis_titles.py +83 -0
  11. quantized_lab-0.28.0/src/quantized/calc/figure_break.py +170 -0
  12. quantized_lab-0.28.0/src/quantized/calc/figure_categorical.py +281 -0
  13. quantized_lab-0.28.0/src/quantized/calc/figure_category_axis.py +375 -0
  14. quantized_lab-0.28.0/src/quantized/calc/figure_colorscatter.py +155 -0
  15. quantized_lab-0.28.0/src/quantized/calc/figure_excluded.py +88 -0
  16. quantized_lab-0.28.0/src/quantized/calc/figure_facets.py +469 -0
  17. quantized_lab-0.28.0/src/quantized/calc/figure_facets_excluded.py +96 -0
  18. quantized_lab-0.28.0/src/quantized/calc/figure_facets_grid.py +60 -0
  19. quantized_lab-0.28.0/src/quantized/calc/figure_facets_map.py +224 -0
  20. quantized_lab-0.28.0/src/quantized/calc/figure_greyscale.py +257 -0
  21. quantized_lab-0.28.0/src/quantized/calc/figure_group_notes.py +224 -0
  22. quantized_lab-0.28.0/src/quantized/calc/figure_legend_memo.py +93 -0
  23. quantized_lab-0.28.0/src/quantized/calc/figure_map.py +302 -0
  24. quantized_lab-0.28.0/src/quantized/calc/figure_overrides.py +266 -0
  25. quantized_lab-0.28.0/src/quantized/calc/figure_page.py +457 -0
  26. quantized_lab-0.28.0/src/quantized/calc/figure_page_facets.py +446 -0
  27. quantized_lab-0.28.0/src/quantized/calc/figure_polar.py +171 -0
  28. quantized_lab-0.28.0/src/quantized/calc/figure_render.py +206 -0
  29. quantized_lab-0.28.0/src/quantized/calc/figure_scale.py +143 -0
  30. quantized_lab-0.28.0/src/quantized/calc/figure_stat_colors.py +101 -0
  31. quantized_lab-0.28.0/src/quantized/calc/figure_stat_marks.py +347 -0
  32. quantized_lab-0.28.0/src/quantized/calc/figure_statplots.py +427 -0
  33. quantized_lab-0.28.0/src/quantized/calc/figure_y2.py +327 -0
  34. quantized_lab-0.28.0/src/quantized/calc/fit_model_compare.py +135 -0
  35. quantized_lab-0.28.0/src/quantized/calc/global_curve_fit.py +340 -0
  36. quantized_lab-0.28.0/src/quantized/calc/peak_batch.py +146 -0
  37. quantized_lab-0.28.0/src/quantized/calc/peaks.py +309 -0
  38. quantized_lab-0.28.0/src/quantized/calc/plot_waterfall_x.py +114 -0
  39. quantized_lab-0.28.0/src/quantized/calc/plotting.py +400 -0
  40. quantized_lab-0.28.0/src/quantized/calc/plotting_encoded.py +323 -0
  41. quantized_lab-0.28.0/src/quantized/calc/plotting_encoded_facets.py +149 -0
  42. quantized_lab-0.28.0/src/quantized/calc/refl_dream.py +473 -0
  43. quantized_lab-0.28.0/src/quantized/calc/refl_dream_bands.py +78 -0
  44. quantized_lab-0.28.0/src/quantized/calc/refl_fit.py +251 -0
  45. quantized_lab-0.28.0/src/quantized/calc/refl_graded.py +211 -0
  46. quantized_lab-0.28.0/src/quantized/calc/refl_model.py +285 -0
  47. quantized_lab-0.28.0/src/quantized/calc/sims_region.py +377 -0
  48. quantized_lab-0.28.0/src/quantized/calc/unit_convert.py +461 -0
  49. quantized_lab-0.28.0/src/quantized/cli.py +247 -0
  50. quantized_lab-0.28.0/src/quantized/client.py +339 -0
  51. quantized_lab-0.28.0/src/quantized/csv_safe.py +58 -0
  52. quantized_lab-0.28.0/src/quantized/data_roots.py +48 -0
  53. quantized_lab-0.28.0/src/quantized/desktop_bridge_pack.py +456 -0
  54. quantized_lab-0.28.0/src/quantized/desktop_bridge_pack_state.py +195 -0
  55. quantized_lab-0.28.0/src/quantized/io/_decimal_comma.py +244 -0
  56. quantized_lab-0.28.0/src/quantized/io/_delimited_fast.py +309 -0
  57. quantized_lab-0.28.0/src/quantized/io/_delimited_layout.py +484 -0
  58. quantized_lab-0.28.0/src/quantized/io/_jcamp_asdf.py +152 -0
  59. quantized_lab-0.28.0/src/quantized/io/_row_width.py +65 -0
  60. quantized_lab-0.28.0/src/quantized/io/_safe_xml.py +47 -0
  61. quantized_lab-0.28.0/src/quantized/io/base.py +166 -0
  62. quantized_lab-0.28.0/src/quantized/io/bruker_brml.py +202 -0
  63. quantized_lab-0.28.0/src/quantized/io/bruker_raw.py +205 -0
  64. quantized_lab-0.28.0/src/quantized/io/consolidated.py +128 -0
  65. quantized_lab-0.28.0/src/quantized/io/delimited.py +493 -0
  66. quantized_lab-0.28.0/src/quantized/io/error_binding_confidence.py +215 -0
  67. quantized_lab-0.28.0/src/quantized/io/error_binding_suggestions.py +347 -0
  68. quantized_lab-0.28.0/src/quantized/io/error_unit_evidence.py +162 -0
  69. quantized_lab-0.28.0/src/quantized/io/excel.py +255 -0
  70. quantized_lab-0.28.0/src/quantized/io/import_parse.py +218 -0
  71. quantized_lab-0.28.0/src/quantized/io/import_preview.py +499 -0
  72. quantized_lab-0.28.0/src/quantized/io/jcamp.py +236 -0
  73. quantized_lab-0.28.0/src/quantized/io/lakeshore.py +154 -0
  74. quantized_lab-0.28.0/src/quantized/io/ncnr.py +464 -0
  75. quantized_lab-0.28.0/src/quantized/io/netcdf.py +250 -0
  76. quantized_lab-0.28.0/src/quantized/io/origin.py +363 -0
  77. quantized_lab-0.28.0/src/quantized/io/qd.py +371 -0
  78. quantized_lab-0.28.0/src/quantized/io/refl1d.py +133 -0
  79. quantized_lab-0.28.0/src/quantized/io/registry.py +297 -0
  80. quantized_lab-0.28.0/src/quantized/io/report_export.py +370 -0
  81. quantized_lab-0.28.0/src/quantized/io/sims.py +429 -0
  82. quantized_lab-0.28.0/src/quantized/io/spc.py +479 -0
  83. quantized_lab-0.28.0/src/quantized/io/xrd_csv.py +315 -0
  84. quantized_lab-0.28.0/src/quantized/io/xrdml.py +392 -0
  85. quantized_lab-0.28.0/src/quantized/portable/attention.py +88 -0
  86. quantized_lab-0.28.0/src/quantized/routes/_columns.py +122 -0
  87. quantized_lab-0.28.0/src/quantized/routes/_datasetcache.py +357 -0
  88. quantized_lab-0.28.0/src/quantized/routes/_disconnect.py +50 -0
  89. quantized_lab-0.28.0/src/quantized/routes/_offloop.py +75 -0
  90. quantized_lab-0.28.0/src/quantized/routes/aggregate.py +70 -0
  91. quantized_lab-0.28.0/src/quantized/routes/corrections.py +93 -0
  92. quantized_lab-0.28.0/src/quantized/routes/datasets.py +65 -0
  93. quantized_lab-0.28.0/src/quantized/routes/export.py +284 -0
  94. quantized_lab-0.28.0/src/quantized/routes/export_figures.py +500 -0
  95. quantized_lab-0.28.0/src/quantized/routes/export_figures_aux.py +242 -0
  96. quantized_lab-0.28.0/src/quantized/routes/export_figures_axis_titles.py +70 -0
  97. quantized_lab-0.28.0/src/quantized/routes/export_figures_encoded.py +209 -0
  98. quantized_lab-0.28.0/src/quantized/routes/export_figures_facets.py +196 -0
  99. quantized_lab-0.28.0/src/quantized/routes/export_figures_polar.py +143 -0
  100. quantized_lab-0.28.0/src/quantized/routes/export_figures_schema.py +277 -0
  101. quantized_lab-0.28.0/src/quantized/routes/export_page.py +237 -0
  102. quantized_lab-0.28.0/src/quantized/routes/export_statplots.py +422 -0
  103. quantized_lab-0.28.0/src/quantized/routes/fitting_global.py +212 -0
  104. quantized_lab-0.28.0/src/quantized/routes/fitting_stats.py +147 -0
  105. quantized_lab-0.28.0/src/quantized/routes/magnetic.py +146 -0
  106. quantized_lab-0.28.0/src/quantized/routes/parsers.py +488 -0
  107. quantized_lab-0.28.0/src/quantized/routes/peaks.py +379 -0
  108. quantized_lab-0.28.0/src/quantized/routes/plot.py +202 -0
  109. quantized_lab-0.28.0/src/quantized/routes/reflectivity.py +327 -0
  110. quantized_lab-0.28.0/src/quantized/routes/reflectivity_graded.py +68 -0
  111. quantized_lab-0.28.0/src/quantized/routes/rsm.py +338 -0
  112. quantized_lab-0.28.0/src/quantized/routes/sims.py +220 -0
  113. quantized_lab-0.28.0/src/quantized/routes/structures.py +147 -0
  114. quantized_lab-0.28.0/src/quantized/routes/transform.py +96 -0
  115. quantized_lab-0.28.0/src/quantized/security.py +185 -0
  116. quantized_lab-0.28.0/src/quantized/server_launch.py +332 -0
  117. quantized_lab-0.28.0/src/quantized/web/assets/AnnotationTextDialog-D8We-8qk.js +1 -0
  118. quantized_lab-0.28.0/src/quantized/web/assets/AuxFigurePanels-CHilStUB.js +1 -0
  119. quantized_lab-0.28.0/src/quantized/web/assets/BackgroundPlotWindow-D6osdL-N.js +1 -0
  120. quantized_lab-0.28.0/src/quantized/web/assets/BaselinePanel-CRQES6eq.js +1 -0
  121. quantized_lab-0.28.0/src/quantized/web/assets/BatchIntegrateWindow-DLGI4d0P.js +2 -0
  122. quantized_lab-0.28.0/src/quantized/web/assets/BufferedNumberField-ZYDztOae.js +1 -0
  123. quantized_lab-0.28.0/src/quantized/web/assets/CalcOnlyApp-D65yg4rX.js +1 -0
  124. quantized_lab-0.28.0/src/quantized/web/assets/CalculatorsContent-M9eknGrw.js +9 -0
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  126. quantized_lab-0.28.0/src/quantized/web/assets/Card-DKpKAxOL.js +1 -0
  127. quantized_lab-0.28.0/src/quantized/web/assets/CollectionsSection-3KVYuFLV.js +1 -0
  128. quantized_lab-0.28.0/src/quantized/web/assets/ColumnSwitcher-f8hcgH4R.js +1 -0
  129. quantized_lab-0.28.0/src/quantized/web/assets/CombineWorkbooksDialog-Cn7QAKG6.js +1 -0
  130. quantized_lab-0.28.0/src/quantized/web/assets/CompareModelsSection-DUwN-ah2.js +1 -0
  131. quantized_lab-0.28.0/src/quantized/web/assets/ConfirmDialog-thn5dKui.js +2 -0
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+ Metadata-Version: 2.5
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+ Name: quantized-lab
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+ Version: 0.28.0
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+ Summary: Plot, analyze, and publish lab data - magnetometry, XRD, reflectometry - with OriginPro file interop, golden-verified analysis, and reproducible pipelines.
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+ Project-URL: Homepage, https://github.com/pquarterman17/quantized
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+ Project-URL: Documentation, https://github.com/pquarterman17/quantized/wiki
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+ Project-URL: Repository, https://github.com/pquarterman17/quantized
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+ Project-URL: Releases, https://github.com/pquarterman17/quantized/releases
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+ Project-URL: Issues, https://github.com/pquarterman17/quantized/issues
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+ Author: Paige Quarterman
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+ License-Expression: Apache-2.0
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+ License-File: LICENSE
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+ License-File: NOTICE
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+ Requires-Python: >=3.11
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+ Requires-Dist: fastapi>=0.139.0
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+ Requires-Dist: h5py>=3.10
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+ Requires-Dist: matplotlib>=3.11.0
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+ Requires-Dist: numpy>=1.26
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+ Requires-Dist: openpyxl>=3.1
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+ Requires-Dist: periodictable>=1.7
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+ Requires-Dist: platformdirs>=4.10.0
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+ Requires-Dist: pydantic>=2.7
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+ Requires-Dist: python-multipart>=0.0.32
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+ Requires-Dist: scipy>=1.11
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+ Requires-Dist: uvicorn[standard]>=0.51.0
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+ Provides-Extra: bumps
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+ Requires-Dist: bumps>=1.0; extra == 'bumps'
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+ Provides-Extra: client
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+ Requires-Dist: httpx>=0.27; extra == 'client'
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+ Provides-Extra: desktop
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+ Requires-Dist: pywebview>=5.1; extra == 'desktop'
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+ Provides-Extra: office
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+ Requires-Dist: python-docx>=1.1; extra == 'office'
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+ Requires-Dist: python-pptx>=1.0; extra == 'office'
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+ Provides-Extra: origin-com
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+ Requires-Dist: pywin32; (sys_platform == 'win32') and extra == 'origin-com'
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+ Provides-Extra: stats
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+ Requires-Dist: lifelines>=0.27; extra == 'stats'
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+ Requires-Dist: statsmodels>=0.14; extra == 'stats'
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+ Description-Content-Type: text/markdown
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+
42
+ # quantized
43
+
44
+ <p align="center">
45
+ <!-- Absolute URL, not a repo-relative path: this README is also the PyPI
46
+ long_description (pyproject `readme`), and PyPI cannot resolve
47
+ repo-relative images. -->
48
+ <img src="https://raw.githubusercontent.com/pquarterman17/quantized/main/assets/branding/quantized-app-icon.png" alt="Quantized logo" width="180">
49
+ </p>
50
+
51
+ **Plot, analyze, and publish lab data — magnetometry, X-ray/neutron
52
+ diffraction & reflectometry, transport — in one fast, reproducible app.**
53
+
54
+ A clean-architecture Python (FastAPI) + React application, born as a port
55
+ of the `quantized_matlab` scientific toolbox and grown into a full
56
+ OriginPro-class daily driver. Backend math is **golden-verified** against
57
+ the MATLAB original; the GUI is a ground-up revamp.
58
+
59
+ > **Install:** `pip install quantized-lab` → run `qz`
60
+ > (the PyPI name is `quantized-lab`; the package you import and the
61
+ > commands you run are plain `quantized` / `qz`)
62
+
63
+ ## What it does
64
+
65
+ **Import instrument data** — Quantum Design VSM/PPMS/MPMS, Lake Shore VSM,
66
+ PANalytical XRDML (1-D scans *and* 2-D reciprocal-space maps with Q-space),
67
+ Rigaku, NCNR reflectometry/PNR, refl1d, SIMS, generic CSV/Excel — with
68
+ content sniffing for ambiguous extensions, drag-drop, paste, guided import
69
+ wizard, and one-click re-import when the source file changes.
70
+
71
+ **Read and write OriginPro files** — native, clean-room `.opj`/`.opju`
72
+ readers recover workbooks, figures (with styles, legends, annotations),
73
+ and notes; the `.opj` writer produces projects real Origin loads; plus
74
+ Origin-ASCII + `.ogs` scripts, `.otp` template import, and an optional
75
+ Windows COM "Send to Origin" bridge.
76
+
77
+ **Explore interactively** — an Origin-style pointer tool (drag, resize,
78
+ and pin plot text; draggable legends), multi-window MDI with linked
79
+ zoom/cursor groups, a ctrl-click panel builder (side-by-side / grid /
80
+ overlay with automatic dual-Y by unit family), linked row selection and
81
+ masking across every view, worksheet with formulas and filters, and
82
+ app-wide **undo/redo**.
83
+
84
+ **Analyze with domain depth** — 29+ fit models plus a no-eval custom
85
+ equation builder, AICc model scanning, global/batch/ODR fits, an optional
86
+ [bumps](https://github.com/bumps/bumps) engine with DREAM posterior
87
+ sampling; a Peak Analyzer wizard; baselines from ALS to Shirley to
88
+ interactive anchor points; Parratt reflectivity; RSM strain analysis;
89
+ Williamson-Hall, FFT film thickness, and reflectivity-FFT reductions;
90
+ hysteresis, relaxation, and a full statistics suite.
91
+
92
+ **Publish** — every plot window is a durable **figure document**: save,
93
+ reopen, rename, and duplicate figures without losing errors, secondary
94
+ axes, styles, or annotations. **Publication Preview** edits that same
95
+ document at output size — tweak fonts, ticks, margins, axis breaks, and
96
+ annotations in a live WYSIWYG preview (drag the legend, right-click any
97
+ element), then Apply as one undoable change or Cancel cleanly. Export is
98
+ vector PDF/SVG (server-rendered matplotlib) that matches the screen:
99
+ rich-text labels (µ₀H, Å⁻¹, χ″…), journal size presets
100
+ (APS/Nature/thesis…), per-series styles, fills, color-mapped scatter,
101
+ and a multi-panel figure composer for Fig. 1(a)–(d)-style pages.
102
+
103
+ **Stay reproducible** — every correction is a replayable pipeline step
104
+ with a recalculation DAG, a macro recorder emits runnable scripts,
105
+ workspaces save to a single `.dwk` file, and everything is scriptable
106
+ through the HTTP API and a plugin system.
107
+
108
+ **DiraCulator** — the built-in materials calculators (units, X-ray/neutron,
109
+ crystallography, SLD, semiconductors, superconductors, magnetism, optics,
110
+ vacuum, and more) also launch standalone: `diraculator` (or
111
+ `qz --calc`), with its own Start Menu entry in the Windows installer.
112
+
113
+ ## Scope
114
+
115
+ Magnetometry / XRD / reflectometry / lab-data analysis. Electron-microscopy
116
+ tooling (EELS/EDS, imaging) is **out of scope** and lives in the separate
117
+ `fermiviewer` project.
118
+
119
+ ## Run it
120
+
121
+ | Method | Command | Notes |
122
+ |--------|---------|-------|
123
+ | pipx (recommended) | `pipx install quantized-lab && qz` | isolated env, `qz` on PATH, no dev tools needed |
124
+ | uv tool | `uv tool install quantized-lab && qz` | same idea, via `uv` |
125
+ | pip | `pip install quantized-lab && qz` | into whatever env is active |
126
+ | Native installer | download from [Releases](https://github.com/pquarterman17/quantized/releases) | Windows `.exe` (NSIS, auto-updates), macOS `.dmg` (Apple silicon only — no Intel/x86-64 build), Linux `.deb` — no Python required |
127
+ | From source | see below | for development |
128
+
129
+ Once installed, `qz` serves the app at `http://127.0.0.1:8000` and opens a
130
+ browser tab. An empty library shows a **"Drop files here, or use ⊞ to import
131
+ / ✚ for a demo"** hint — click **✚** for an instant synthetic dataset, so a
132
+ fresh install has something to plot within seconds.
133
+
134
+ **From source — double-click a launcher** (builds the UI + installs deps on
135
+ first run, then opens the app in your browser):
136
+
137
+ - **Windows:** double-click `run.cmd`
138
+ - **macOS:** double-click `run.command` (first time: right-click → Open)
139
+
140
+ **Or one command** (after `uv` + Node.js are installed):
141
+
142
+ ```bash
143
+ # first time only: build the UI bundle the app serves
144
+ cd frontend && npm install && npm run build && cd ..
145
+
146
+ uv run qz # serve on :8000 and open a browser tab
147
+ uv run qz --port 9000 # different port
148
+ uv run qz --no-browser # headless (don't open a tab; never auto-exits)
149
+ uv run qz --desktop # native window (needs: pip install quantized-lab[desktop])
150
+ uv run qz --dev # contributor mode: Vite HMR + reloading backend
151
+ uv run diraculator # the materials calculators, standalone
152
+ ```
153
+
154
+ The default mode behaves like an app: closing the last browser tab shuts
155
+ the server down (a page refresh doesn't). Set `QZ_AUTO_SHUTDOWN=0` to opt
156
+ out, use `--no-browser` for a persistent/headless server, or stop any mode
157
+ with **Ctrl+C** in its window. A busy port falls back to a free one
158
+ automatically, so the app and a standalone DiraCulator coexist.
159
+
160
+ Building your own wheel/sdist? Build the frontend **first** —
161
+ `cd frontend && npm ci && npm run build` — before `uv build`, or the wheel
162
+ ships without a UI.
163
+
164
+ ## Documentation
165
+
166
+ - **[Wiki](https://github.com/pquarterman17/quantized/wiki)** — installation,
167
+ getting started, feature guides, Origin interop
168
+ - **[Releases](https://github.com/pquarterman17/quantized/releases)** —
169
+ installers + changelogs
170
+ - [`CHANGELOG.md`](https://github.com/pquarterman17/quantized/blob/main/CHANGELOG.md)
171
+ — plain-language changes per release, Keep a Changelog format
172
+ - [`RELEASE.md`](https://github.com/pquarterman17/quantized/blob/main/RELEASE.md)
173
+ — how releases are built and published
174
+ - In-app: **⌘K** command palette, **Help ▸ Keyboard shortcuts**, and
175
+ **Help ▸ Text formatting** for the rich-text label syntax
176
+
177
+ ## Architecture (for contributors)
178
+
179
+ Pure `io/` + `calc/` libraries (data in → results out, no web imports),
180
+ thin FastAPI `routes/`, a 500-line per-module ceiling, ~400-line React
181
+ component ceiling, and **golden tests** that freeze MATLAB outputs as the
182
+ parity oracle — enforced by tests, not convention. See
183
+ [`CLAUDE.md`](https://github.com/pquarterman17/quantized/blob/main/CLAUDE.md)
184
+ for the rules and
185
+ [`CONTRIBUTING.md`](https://github.com/pquarterman17/quantized/blob/main/CONTRIBUTING.md)
186
+ for the gate and the flake-fix evidence standard.
187
+
188
+ ```bash
189
+ uv sync --group dev # backend deps
190
+ uv run python tools/gate.py # the whole gate, one command (~8 min)
191
+
192
+ # what it runs, if you want to run a step by hand:
193
+ uv run pytest -n auto # backend tests (+ `-m golden` for MATLAB parity)
194
+ uv run ruff check src tests tools && uv run mypy src
195
+ cd frontend && npm test && npm run build
196
+ ```
197
+
198
+ License: Apache-2.0.
@@ -0,0 +1,178 @@
1
+ [project]
2
+ name = "quantized-lab"
3
+ version = "0.28.0"
4
+ description = "Plot, analyze, and publish lab data - magnetometry, XRD, reflectometry - with OriginPro file interop, golden-verified analysis, and reproducible pipelines."
5
+ readme = "README.md"
6
+ requires-python = ">=3.11"
7
+ license = "Apache-2.0"
8
+ authors = [{ name = "Paige Quarterman" }]
9
+ dependencies = [
10
+ "fastapi>=0.139.0",
11
+ "uvicorn[standard]>=0.51.0",
12
+ "numpy>=1.26",
13
+ "scipy>=1.11",
14
+ "pydantic>=2.7",
15
+ "openpyxl>=3.1",
16
+ "h5py>=3.10",
17
+ "python-multipart>=0.0.32",
18
+ "matplotlib>=3.11.0",
19
+ "periodictable>=1.7",
20
+ "platformdirs>=4.10.0",
21
+ ]
22
+
23
+ [project.urls]
24
+ Homepage = "https://github.com/pquarterman17/quantized"
25
+ Documentation = "https://github.com/pquarterman17/quantized/wiki"
26
+ Repository = "https://github.com/pquarterman17/quantized"
27
+ Releases = "https://github.com/pquarterman17/quantized/releases"
28
+ Issues = "https://github.com/pquarterman17/quantized/issues"
29
+
30
+ [project.scripts]
31
+ qz = "quantized.cli:main"
32
+ quantized = "quantized.cli:main"
33
+ diraculator = "quantized.cli:main_calc"
34
+
35
+ [project.optional-dependencies]
36
+ # Word/PowerPoint report export (#37). MIT-licensed, pure-python. Optional so
37
+ # the core install stays lean — io/report_export.py guards these imports and
38
+ # LaTeX/HTML export always work; `pip install quantized[office]` enables .docx/.pptx.
39
+ office = [
40
+ "python-docx>=1.1",
41
+ "python-pptx>=1.0",
42
+ ]
43
+ # COM "Send to Origin" (item 25) — Windows-only optional, behind QZ_ORIGIN_COM=1
44
+ # (architecture guard #10: never a hard dependency, never a CI requirement).
45
+ # io/origin_com.py imports win32com lazily and guards its absence; the
46
+ # cross-platform fallback (Origin-ASCII / .ogs, always available) is
47
+ # io/origin.py. `pip install quantized[origin-com]` adds the live COM path.
48
+ origin-com = [
49
+ "pywin32; sys_platform == 'win32'",
50
+ ]
51
+ # `qz --desktop` native window (PORT_PLAN #3): pure-Python pywebview shell for
52
+ # dev/daily use; the Tauri shell (src-tauri/) stays the packaged path (W8).
53
+ # BSD-3 licensed. server_launch.py guards the import — without this extra,
54
+ # `qz --desktop` prints an install hint and every other mode works normally.
55
+ desktop = [
56
+ "pywebview>=5.1",
57
+ ]
58
+ # Advanced statistics: GLM, survival analysis, Cox PH (gap #30). BSD-3 / MIT
59
+ # licensed. Optional so core install stays lean — calc/stats_glm.py and
60
+ # calc/stats_survival.py guard these imports; ROC is pure numpy and always
61
+ # available. `pip install quantized[stats]` enables GLM/survival methods.
62
+ stats = [
63
+ "statsmodels>=0.14",
64
+ "lifelines>=0.27",
65
+ ]
66
+ # Optional bumps fit engine (GOTO #10). BSD-3 licensed. calc/fit_bumps.py
67
+ # guards the import — the MATLAB-parity fitter (calc/fitting.py, golden-locked)
68
+ # stays the default engine everywhere; bumps adds amoeba/lm/de/dream as an
69
+ # ADDITIONAL engine. `pip install quantized[bumps]` enables it.
70
+ bumps = [
71
+ "bumps>=1.0",
72
+ ]
73
+ # quantized.client (scripting/API slice 1) — a network client for an
74
+ # ALREADY-RUNNING `qz` server, distinct from the in-process `quantized.api`.
75
+ # BSD-licensed. client.py guards the import; `pip install quantized[client]`
76
+ # enables `QuantizedClient`. Already a dev dependency (TestClient), so this
77
+ # adds no new package to CI, only a new extras group.
78
+ client = [
79
+ "httpx>=0.27",
80
+ ]
81
+
82
+ [dependency-groups]
83
+ dev = [
84
+ "pytest>=8",
85
+ "httpx>=0.27",
86
+ "ruff>=0.15.21",
87
+ "mypy>=2.2.0",
88
+ # exercise the optional office exporters (#37) in CI
89
+ "python-docx>=1.1",
90
+ "python-pptx>=1.0",
91
+ # exercise the optional stats methods (GLM/survival/Cox) in CI
92
+ "statsmodels>=0.14",
93
+ "lifelines>=0.27",
94
+ # exercise the optional bumps fit engine (GOTO #10) in CI
95
+ "bumps>=1.0",
96
+ "pytest-xdist>=3.8.0",
97
+ ]
98
+ # Desktop packaging only — used by the release workflow to freeze the server
99
+ # into a self-contained sidecar (tools/bundle/qz-server.spec). Never a runtime
100
+ # dependency; CI installs it with `uv sync --group bundle`.
101
+ bundle = [
102
+ "pyinstaller>=6.10",
103
+ ]
104
+
105
+ [build-system]
106
+ requires = ["hatchling"]
107
+ build-backend = "hatchling.build"
108
+
109
+ # Hatchling's default sdist has no include/exclude list, so it sweeps in the
110
+ # whole repo (frontend/node_modules alone is 5000+ files) — scope it to just
111
+ # what a build needs: the package sources (including src/quantized/web/, the
112
+ # gitignored Vite build output, and src/quantized/samples/, the bundled demo
113
+ # dataset — both walked from disk, not from git, so they're picked up when
114
+ # present) plus top-level metadata. Build the SPA BEFORE `uv build` / `python
115
+ # -m build` (`cd frontend && npm ci && npm run build`) or the wheel ships
116
+ # without a UI (qz still runs — see cli.py's "UI not built" warning).
117
+ [tool.hatch.build.targets.sdist]
118
+ include = ["src/quantized", "README.md", "LICENSE", "NOTICE"]
119
+ # Hatchling force-includes LICENSE*/README*-named files project-wide by
120
+ # default (a footgun here: every vendored npm package under
121
+ # frontend/node_modules ships its own LICENSE + README.md) — exclude wins
122
+ # over that default, so this is required even with the include list above.
123
+ exclude = ["frontend/**"]
124
+ # The Vite SPA output (src/quantized/web/**) is gitignored, so hatchling's
125
+ # VCS-aware sdist drops it even though it's under the `include` path above.
126
+ # `uv build`/`python -m build` build the WHEEL FROM THIS SDIST, so if the SPA
127
+ # is missing here it's missing from the wheel too (the wheel target's own
128
+ # artifacts= can't re-add what the sdist never carried). Force-include it in
129
+ # BOTH targets. (Regression fixed 2026-07-08: v0.5.0's wheel shipped UI-less.)
130
+ artifacts = ["src/quantized/web/**"]
131
+
132
+ [tool.hatch.build.targets.wheel]
133
+ packages = ["src/quantized"]
134
+ # `packages` alone only reliably ships src/quantized/web/ when hatchling
135
+ # builds directly against a live git checkout; building the wheel FROM an
136
+ # sdist (what `uv build`/`python -m build` do by default, and what the
137
+ # publish workflow does) drops it, since that step can't see this repo's
138
+ # .git and treats the gitignored build output as excluded. `artifacts` is
139
+ # hatchling's explicit "include this even though it looks ignored" escape
140
+ # hatch — force it so the SPA ships in both the direct-build and
141
+ # build-from-sdist paths.
142
+ artifacts = ["src/quantized/web/**"]
143
+
144
+ [tool.ruff]
145
+ line-length = 100
146
+ target-version = "py311"
147
+ src = ["src", "tests"]
148
+
149
+ [tool.ruff.lint]
150
+ select = ["E", "F", "I", "UP", "B"]
151
+
152
+ [tool.ruff.lint.per-file-ignores]
153
+ # Miller indices are conventionally named h, k, l — `l` is unavoidable and clear
154
+ # in crystallographic context (E741 "ambiguous variable name").
155
+ "src/quantized/calc/crystallography.py" = ["E741"]
156
+ "src/quantized/calc/miller_bravais.py" = ["E741"]
157
+ "src/quantized/calc/plane_spacings.py" = ["E741"]
158
+ "src/quantized/routes/crystallography.py" = ["E741"]
159
+ "tests/test_crystallography.py" = ["E741"]
160
+ "tests/test_calc_planespacings.py" = ["E741"]
161
+
162
+ [tool.mypy]
163
+ python_version = "3.11"
164
+ strict = true
165
+
166
+ [[tool.mypy.overrides]]
167
+ # Third-party libs without bundled type stubs — skeleton-safe.
168
+ module = ["scipy.*", "uvicorn.*", "openpyxl.*", "h5py.*", "periodictable.*", "docx.*", "pptx.*", "mpl_toolkits.*", "win32com.*", "statsmodels.*", "lifelines.*", "pandas.*", "webview.*", "bumps.*"]
169
+ ignore_missing_imports = true
170
+
171
+ [tool.pytest.ini_options]
172
+ addopts = "--strict-markers"
173
+ markers = [
174
+ "golden: compares output against frozen quantized_matlab reference values",
175
+ "realdata: needs the local-only instrument corpus (auto-skips when absent)",
176
+ "perf: wall-time regression tripwires with generous ceilings (not benchmarks)",
177
+ "perfguard: R7 bounded large-map regression guard, run in a dedicated non-blocking CI job",
178
+ ]
@@ -0,0 +1,11 @@
1
+ """quantized — Python backend for the quantized toolbox port.
2
+
3
+ Layered, enforced architecture (see CLAUDE.md):
4
+ - ``datastruct`` + ``io`` + ``calc`` are pure libraries (no web imports).
5
+ - ``routes`` are thin FastAPI adapters.
6
+ """
7
+
8
+ from __future__ import annotations
9
+
10
+ __version__ = "0.28.0"
11
+ __all__ = ["__version__"]
@@ -0,0 +1,285 @@
1
+ """FastAPI application factory for quantized.
2
+
3
+ Thin transport layer only — business logic lives in ``calc/`` and ``io/``.
4
+ Composes the per-domain routers; each router is a thin adapter.
5
+ """
6
+
7
+ from __future__ import annotations
8
+
9
+ import asyncio
10
+ import logging
11
+ import os
12
+ from collections.abc import Collection
13
+ from contextlib import asynccontextmanager
14
+ from pathlib import Path
15
+
16
+ from fastapi import FastAPI, WebSocket, WebSocketDisconnect
17
+ from fastapi.exceptions import RequestValidationError
18
+ from fastapi.middleware.cors import CORSMiddleware
19
+ from fastapi.staticfiles import StaticFiles
20
+
21
+ from quantized import __version__
22
+ from quantized.auth import resolve_token
23
+ from quantized.body_limit import BodyLimitMiddleware
24
+ from quantized.io.workbook_transfer_store import cleanup_transfer_dir
25
+ from quantized.jobs import jobs
26
+ from quantized.plugins import load_plugins
27
+ from quantized.routes import (
28
+ _datasetcache,
29
+ aggregate,
30
+ baseline,
31
+ books,
32
+ calc,
33
+ corrections,
34
+ crystallography,
35
+ database,
36
+ datasets,
37
+ diffusion,
38
+ electrical,
39
+ electrochemistry,
40
+ export,
41
+ export_figures,
42
+ export_figures_aux,
43
+ export_multivar,
44
+ export_page,
45
+ export_statplots,
46
+ fitting,
47
+ fitting_bumps,
48
+ fitting_global,
49
+ fitting_stats,
50
+ import_template,
51
+ import_wizard,
52
+ jobs_api,
53
+ magnetic,
54
+ magnetometry,
55
+ optics,
56
+ parsers,
57
+ peaks,
58
+ peaks_batch,
59
+ plot,
60
+ reductions,
61
+ reference,
62
+ reflectivity,
63
+ reflectivity_graded,
64
+ report_export,
65
+ rsm,
66
+ samples,
67
+ semiconductor,
68
+ sims,
69
+ sld,
70
+ spectral,
71
+ statplots,
72
+ stats,
73
+ stats_design,
74
+ stats_outliers,
75
+ stats_varcomp,
76
+ structures,
77
+ substrates,
78
+ superconductor,
79
+ thermal,
80
+ thin_film,
81
+ transform,
82
+ vacuum,
83
+ workbook_transfer,
84
+ xray,
85
+ )
86
+ from quantized.routes._errors import validation_error_handler
87
+ from quantized.security import dev_origins_from_env, host_allowed
88
+ from quantized.web_guard import authorized, origin_ok, security_guard
89
+
90
+ __all__ = ["create_app", "app"]
91
+
92
+ # Built SPA (vite build → src/quantized/web/). A build artifact, gitignored;
93
+ # present in packaged/installed runs, absent in a bare dev checkout.
94
+ #
95
+ # One resolution serves both cases: Path(__file__).parent always points at
96
+ # wherever the ``quantized`` package itself lives, so a PyPI/pipx install
97
+ # (the built wheel bundles ``web/`` alongside app.py — see
98
+ # [tool.hatch.build.targets.wheel] artifacts in pyproject.toml and the
99
+ # "build frontend first" step in README.md) and a dev checkout that has run
100
+ # ``npm run build`` resolve to the same relative path with no branching.
101
+ _WEB_DIR = Path(__file__).parent / "web"
102
+
103
+ # ── Desktop-style lifecycle (client presence over /api/ws) ──────────────────
104
+ # The SPA holds a WebSocket open; the status bar's connected dot reflects it.
105
+ # Auto-shutdown on last-tab-close is opt-in (env QZ_AUTO_SHUTDOWN=1, for the
106
+ # future `qz --desktop` run model) so dev/tests are never killed.
107
+ _clients = 0
108
+ _ever_connected = False
109
+ _AUTO_SHUTDOWN = os.environ.get("QZ_AUTO_SHUTDOWN") == "1"
110
+ _SHUTDOWN_GRACE_S = 1.5 # tab refresh disconnects + reconnects within ~1 s
111
+
112
+
113
+ async def _lifecycle_ws(ws: WebSocket) -> None:
114
+ """Client-presence socket: count live tabs; (optionally) shut down when the
115
+ last one drops past a refresh-safe grace window. Module-level to keep
116
+ create_app simple."""
117
+ global _clients, _ever_connected
118
+ # The HTTP middleware doesn't run on the WS upgrade — enforce the same
119
+ # Host + Origin + API-token checks here (closing before accept()).
120
+ if not host_allowed(ws.headers.get("host")):
121
+ await ws.close(code=1008) # policy violation
122
+ return
123
+ if not origin_ok(ws) or not authorized(ws):
124
+ await ws.close(code=1008) # policy violation
125
+ return
126
+ await ws.accept()
127
+ _clients += 1
128
+ _ever_connected = True
129
+ try:
130
+ while True:
131
+ await ws.receive_text() # idles until disconnect
132
+ except WebSocketDisconnect:
133
+ pass
134
+ finally:
135
+ _clients -= 1
136
+ if _AUTO_SHUTDOWN and _clients == 0:
137
+ asyncio.get_running_loop().create_task(_grace_check())
138
+
139
+
140
+ async def _grace_check() -> None:
141
+ """Exit unless a client reconnected within the grace window."""
142
+ await asyncio.sleep(_SHUTDOWN_GRACE_S)
143
+ if _AUTO_SHUTDOWN and _ever_connected and _clients == 0:
144
+ os._exit(0)
145
+
146
+
147
+ @asynccontextmanager
148
+ async def _app_lifespan(app: FastAPI): # type: ignore[no-untyped-def]
149
+ """App lifespan: clean up the executor pool + dataset cache on shutdown."""
150
+ # Startup: sweep expired large-workbook transfer packages (Group F) from
151
+ # an EXISTING transfer dir -- never creates it, never fails startup.
152
+ try:
153
+ cleanup_transfer_dir()
154
+ except OSError:
155
+ logging.getLogger(__name__).warning("transfer-package cleanup failed", exc_info=True)
156
+ yield
157
+ # Shutdown: terminate the job executor with pending cancellation
158
+ jobs._pool.shutdown(wait=False, cancel_futures=True)
159
+ # RSM_CUTS_PLAN item 18: drop every cached dataset (local-server-
160
+ # hardening -- lifespan hook, never atexit).
161
+ _datasetcache.clear_cache()
162
+
163
+
164
+ def create_app(
165
+ *, dev_origins: Collection[str] | None = None, api_token: str | None = None
166
+ ) -> FastAPI:
167
+ """Build the FastAPI app and wire the domain routers.
168
+
169
+ ``dev_origins`` are the only cross-origin pages (besides the Tauri shell)
170
+ allowed to call /api. None reads them from the environment, where
171
+ ``qz --dev`` exports the Vite port (``security.dev_origins_from_env``);
172
+ every other run mode leaves it unset, so the set is empty there.
173
+
174
+ ``api_token`` is the secret every /api route but /api/health needs
175
+ (``quantized.auth``). None takes ``QZ_API_TOKEN``, which the ``qz``
176
+ launcher exports, else a fresh random token."""
177
+ allowed_dev = frozenset(dev_origins_from_env() if dev_origins is None else dev_origins)
178
+ application = FastAPI(title="quantized", version=__version__, lifespan=_app_lifespan)
179
+ application.state.dev_origins = allowed_dev
180
+ application.state.api_token = resolve_token() if api_token is None else api_token
181
+ application.add_exception_handler(RequestValidationError, validation_error_handler)
182
+ # CORS read access for the Vite dev origin in --dev only (empty otherwise:
183
+ # the served SPA and the desktop shells are same-origin and need none).
184
+ application.add_middleware(
185
+ CORSMiddleware,
186
+ allow_origins=sorted(allowed_dev),
187
+ allow_methods=["*"],
188
+ allow_headers=["*"],
189
+ )
190
+
191
+ # Body caps while the body streams (413) -- inside the guard, so an
192
+ # unauthenticated request is refused before its size matters.
193
+ application.add_middleware(BodyLimitMiddleware)
194
+ # Host, Origin and API-token checks, the SPA index cookie bootstrap and
195
+ # the CSP header -- see ``quantized.web_guard``. Registered last, so it is
196
+ # the outermost layer and refuses before anything reads a body.
197
+ application.middleware("http")(security_guard)
198
+
199
+ @application.get("/api/health")
200
+ def health() -> dict[str, str]:
201
+ # "app" is the identity field the launchers key on: the sibling
202
+ # fermiviewer serves the same {"status": "ok"} shape on the same
203
+ # default port (8000), and a probe that checks status alone adopts
204
+ # it — rendering the wrong app's UI in a Quantized window.
205
+ return {"status": "ok", "app": "quantized", "version": __version__}
206
+
207
+ application.include_router(parsers.router)
208
+ application.include_router(books.router)
209
+ application.include_router(samples.router)
210
+ application.include_router(import_wizard.router)
211
+ application.include_router(import_template.router)
212
+ application.include_router(plot.router)
213
+ application.include_router(datasets.router)
214
+ application.include_router(corrections.router)
215
+ application.include_router(database.router)
216
+ application.include_router(fitting.router)
217
+ application.include_router(fitting_bumps.router)
218
+ application.include_router(fitting_global.router)
219
+ application.include_router(fitting_stats.router)
220
+ application.include_router(jobs_api.router)
221
+ application.include_router(baseline.router)
222
+ application.include_router(stats.router)
223
+ application.include_router(stats_design.router)
224
+ application.include_router(stats_outliers.router)
225
+ application.include_router(stats_varcomp.router)
226
+ application.include_router(statplots.router)
227
+ application.include_router(reference.router)
228
+ application.include_router(export.router)
229
+ application.include_router(export_figures.router)
230
+ application.include_router(export_figures_aux.router)
231
+ application.include_router(export_statplots.router)
232
+ application.include_router(export_multivar.router)
233
+ application.include_router(export_page.router)
234
+ application.include_router(report_export.router)
235
+ application.include_router(magnetometry.router)
236
+ application.include_router(peaks.router)
237
+ application.include_router(peaks_batch.router)
238
+ application.include_router(reductions.router)
239
+ application.include_router(reflectivity.router)
240
+ application.include_router(reflectivity_graded.router)
241
+ application.include_router(rsm.router)
242
+ application.include_router(xray.router)
243
+ application.include_router(sld.router)
244
+ application.include_router(spectral.router)
245
+ application.include_router(crystallography.router)
246
+ application.include_router(structures.router)
247
+ application.include_router(electrical.router)
248
+ application.include_router(optics.router)
249
+ application.include_router(vacuum.router)
250
+ application.include_router(thermal.router)
251
+ application.include_router(diffusion.router)
252
+ application.include_router(electrochemistry.router)
253
+ application.include_router(substrates.router)
254
+ application.include_router(semiconductor.router)
255
+ application.include_router(thin_film.router)
256
+ application.include_router(superconductor.router)
257
+ application.include_router(magnetic.router)
258
+ application.include_router(aggregate.router)
259
+ application.include_router(transform.router)
260
+ application.include_router(sims.router)
261
+ application.include_router(calc.router)
262
+ application.include_router(workbook_transfer.router)
263
+
264
+ # Client-presence WebSocket (registered before the SPA mount so the
265
+ # catch-all StaticFiles route never shadows it).
266
+ application.websocket("/api/ws")(_lifecycle_ws)
267
+
268
+ # Load user/third-party plugins once (gap #8). Registration is isolated
269
+ # per-plugin and logged; a broken plugin never crashes startup. Cheap when
270
+ # none are installed (an empty dir scan + entry-point lookup). Fit-model /
271
+ # parser routes read the shared registries at request time, so plugin
272
+ # contributions are visible regardless of this call's position.
273
+ try:
274
+ load_plugins()
275
+ except Exception: # pragma: no cover - load_plugins already isolates per-plugin
276
+ logging.getLogger("quantized.plugins").exception("plugin loading failed")
277
+
278
+ # Serve the built SPA at / when present (production / packaged runs). In a
279
+ # bare dev checkout the dir is absent and the Vite dev server serves the UI.
280
+ if _WEB_DIR.is_dir():
281
+ application.mount("/", StaticFiles(directory=_WEB_DIR, html=True), name="web")
282
+ return application
283
+
284
+
285
+ app = create_app()