quantized-lab 0.26.0__tar.gz → 0.27.0__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 (897) hide show
  1. quantized_lab-0.27.0/PKG-INFO +198 -0
  2. quantized_lab-0.27.0/pyproject.toml +178 -0
  3. quantized_lab-0.27.0/src/quantized/__init__.py +11 -0
  4. quantized_lab-0.27.0/src/quantized/api.py +257 -0
  5. quantized_lab-0.27.0/src/quantized/app.py +288 -0
  6. quantized_lab-0.27.0/src/quantized/calc/_bounded_lsq.py +139 -0
  7. quantized_lab-0.27.0/src/quantized/calc/_warn.py +22 -0
  8. quantized_lab-0.27.0/src/quantized/calc/backgrounds.py +356 -0
  9. quantized_lab-0.27.0/src/quantized/calc/bond_geometry.py +284 -0
  10. quantized_lab-0.27.0/src/quantized/calc/corrections.py +377 -0
  11. quantized_lab-0.27.0/src/quantized/calc/crystallography.py +451 -0
  12. quantized_lab-0.27.0/src/quantized/calc/dream_seed.py +108 -0
  13. quantized_lab-0.27.0/src/quantized/calc/figure.py +493 -0
  14. quantized_lab-0.27.0/src/quantized/calc/figure_break.py +167 -0
  15. quantized_lab-0.27.0/src/quantized/calc/figure_categorical.py +255 -0
  16. quantized_lab-0.27.0/src/quantized/calc/figure_category_axis.py +281 -0
  17. quantized_lab-0.27.0/src/quantized/calc/figure_corner.py +224 -0
  18. quantized_lab-0.27.0/src/quantized/calc/figure_facets.py +493 -0
  19. quantized_lab-0.27.0/src/quantized/calc/figure_facets_map.py +222 -0
  20. quantized_lab-0.27.0/src/quantized/calc/figure_field.py +131 -0
  21. quantized_lab-0.27.0/src/quantized/calc/figure_group_notes.py +189 -0
  22. quantized_lab-0.27.0/src/quantized/calc/figure_hitmap.py +471 -0
  23. quantized_lab-0.27.0/src/quantized/calc/figure_labels.py +206 -0
  24. quantized_lab-0.27.0/src/quantized/calc/figure_map.py +281 -0
  25. quantized_lab-0.27.0/src/quantized/calc/figure_multivar.py +372 -0
  26. quantized_lab-0.27.0/src/quantized/calc/figure_page.py +458 -0
  27. quantized_lab-0.27.0/src/quantized/calc/figure_render.py +177 -0
  28. quantized_lab-0.27.0/src/quantized/calc/figure_stat_marks.py +215 -0
  29. quantized_lab-0.27.0/src/quantized/calc/figure_statplots.py +397 -0
  30. quantized_lab-0.27.0/src/quantized/calc/figure_ternary.py +233 -0
  31. quantized_lab-0.27.0/src/quantized/calc/fit_bumps.py +306 -0
  32. quantized_lab-0.27.0/src/quantized/calc/fit_constraints.py +116 -0
  33. quantized_lab-0.27.0/src/quantized/calc/fit_equation.py +206 -0
  34. quantized_lab-0.27.0/src/quantized/calc/fit_equation_syntax.py +354 -0
  35. quantized_lab-0.27.0/src/quantized/calc/fit_holds.py +47 -0
  36. quantized_lab-0.27.0/src/quantized/calc/magnetometry.py +462 -0
  37. quantized_lab-0.27.0/src/quantized/calc/pawley.py +344 -0
  38. quantized_lab-0.27.0/src/quantized/calc/peak_fit.py +259 -0
  39. quantized_lab-0.27.0/src/quantized/calc/peak_model.py +344 -0
  40. quantized_lab-0.27.0/src/quantized/calc/peak_model_batch.py +142 -0
  41. quantized_lab-0.27.0/src/quantized/calc/peak_model_fit.py +348 -0
  42. quantized_lab-0.27.0/src/quantized/calc/peak_multifit.py +259 -0
  43. quantized_lab-0.27.0/src/quantized/calc/peakshapes.py +158 -0
  44. quantized_lab-0.27.0/src/quantized/calc/plot_log_offsets.py +111 -0
  45. quantized_lab-0.27.0/src/quantized/calc/refl_dream.py +464 -0
  46. quantized_lab-0.27.0/src/quantized/calc/refl_dream_bands.py +77 -0
  47. quantized_lab-0.27.0/src/quantized/calc/refl_fit.py +246 -0
  48. quantized_lab-0.27.0/src/quantized/calc/refl_model.py +260 -0
  49. quantized_lab-0.27.0/src/quantized/calc/registry.py +326 -0
  50. quantized_lab-0.27.0/src/quantized/calc/render_lock.py +102 -0
  51. quantized_lab-0.27.0/src/quantized/calc/report.py +267 -0
  52. quantized_lab-0.27.0/src/quantized/calc/report_emit.py +330 -0
  53. quantized_lab-0.27.0/src/quantized/calc/report_emit_peaks.py +190 -0
  54. quantized_lab-0.27.0/src/quantized/calc/report_emit_sims.py +70 -0
  55. quantized_lab-0.27.0/src/quantized/calc/resample.py +189 -0
  56. quantized_lab-0.27.0/src/quantized/calc/resample_align.py +376 -0
  57. quantized_lab-0.27.0/src/quantized/calc/sims_compare.py +170 -0
  58. quantized_lab-0.27.0/src/quantized/calc/sims_correct.py +237 -0
  59. quantized_lab-0.27.0/src/quantized/calc/sims_depth.py +283 -0
  60. quantized_lab-0.27.0/src/quantized/calc/sims_process.py +241 -0
  61. quantized_lab-0.27.0/src/quantized/calc/sims_region.py +373 -0
  62. quantized_lab-0.27.0/src/quantized/calc/sld_formula.py +144 -0
  63. quantized_lab-0.27.0/src/quantized/calc/statplots.py +313 -0
  64. quantized_lab-0.27.0/src/quantized/calc/stats_glm.py +250 -0
  65. quantized_lab-0.27.0/src/quantized/calc/stats_survival.py +267 -0
  66. quantized_lab-0.27.0/src/quantized/calc/unit_convert.py +419 -0
  67. quantized_lab-0.27.0/src/quantized/cat_levels.py +146 -0
  68. quantized_lab-0.27.0/src/quantized/cli.py +232 -0
  69. quantized_lab-0.27.0/src/quantized/desktop_bridge_common.py +47 -0
  70. quantized_lab-0.27.0/src/quantized/desktop_consent.py +485 -0
  71. quantized_lab-0.27.0/src/quantized/desktop_project_file.py +281 -0
  72. quantized_lab-0.27.0/src/quantized/desktop_source_identity.py +116 -0
  73. quantized_lab-0.27.0/src/quantized/desktop_source_probe.py +340 -0
  74. quantized_lab-0.27.0/src/quantized/heavy_import.py +183 -0
  75. quantized_lab-0.27.0/src/quantized/io/consolidated.py +127 -0
  76. quantized_lab-0.27.0/src/quantized/io/hdf5.py +194 -0
  77. quantized_lab-0.27.0/src/quantized/io/netcdf.py +198 -0
  78. quantized_lab-0.27.0/src/quantized/io/origin_com.py +197 -0
  79. quantized_lab-0.27.0/src/quantized/io/registry.py +250 -0
  80. quantized_lab-0.27.0/src/quantized/io/report_blocks.py +94 -0
  81. quantized_lab-0.27.0/src/quantized/io/report_export.py +367 -0
  82. quantized_lab-0.27.0/src/quantized/io/report_figures.py +335 -0
  83. quantized_lab-0.27.0/src/quantized/io/report_office.py +390 -0
  84. quantized_lab-0.27.0/src/quantized/io/sims.py +437 -0
  85. quantized_lab-0.27.0/src/quantized/io/workbook_transfer_header.py +196 -0
  86. quantized_lab-0.27.0/src/quantized/io/workbook_transfer_store.py +500 -0
  87. quantized_lab-0.27.0/src/quantized/routes/_errors.py +136 -0
  88. quantized_lab-0.27.0/src/quantized/routes/corrections.py +92 -0
  89. quantized_lab-0.27.0/src/quantized/routes/crystallography.py +156 -0
  90. quantized_lab-0.27.0/src/quantized/routes/export_figures.py +437 -0
  91. quantized_lab-0.27.0/src/quantized/routes/export_figures_aux.py +236 -0
  92. quantized_lab-0.27.0/src/quantized/routes/export_figures_facets.py +117 -0
  93. quantized_lab-0.27.0/src/quantized/routes/export_figures_labels.py +121 -0
  94. quantized_lab-0.27.0/src/quantized/routes/export_figures_schema.py +225 -0
  95. quantized_lab-0.27.0/src/quantized/routes/export_multivar.py +190 -0
  96. quantized_lab-0.27.0/src/quantized/routes/export_page.py +234 -0
  97. quantized_lab-0.27.0/src/quantized/routes/export_statplots.py +315 -0
  98. quantized_lab-0.27.0/src/quantized/routes/fitting.py +487 -0
  99. quantized_lab-0.27.0/src/quantized/routes/fitting_bumps.py +102 -0
  100. quantized_lab-0.27.0/src/quantized/routes/magnetometry.py +131 -0
  101. quantized_lab-0.27.0/src/quantized/routes/peaks.py +351 -0
  102. quantized_lab-0.27.0/src/quantized/routes/peaks_batch.py +130 -0
  103. quantized_lab-0.27.0/src/quantized/routes/reductions.py +232 -0
  104. quantized_lab-0.27.0/src/quantized/routes/reflectivity.py +301 -0
  105. quantized_lab-0.27.0/src/quantized/routes/report_export.py +149 -0
  106. quantized_lab-0.27.0/src/quantized/routes/report_figures.py +181 -0
  107. quantized_lab-0.27.0/src/quantized/routes/sims.py +219 -0
  108. quantized_lab-0.27.0/src/quantized/routes/transform.py +95 -0
  109. quantized_lab-0.27.0/src/quantized/routes/workbook_transfer.py +201 -0
  110. quantized_lab-0.27.0/src/quantized/security.py +174 -0
  111. quantized_lab-0.27.0/src/quantized/server_launch.py +317 -0
  112. quantized_lab-0.27.0/src/quantized/time_units.py +45 -0
  113. quantized_lab-0.27.0/src/quantized/web/assets/AnnotationTextDialog-C4Mbp9O_.js +1 -0
  114. quantized_lab-0.27.0/src/quantized/web/assets/BackgroundPlotWindow-AhKlkMNm.js +1 -0
  115. quantized_lab-0.27.0/src/quantized/web/assets/BaselinePanel-CU61wTpu.js +1 -0
  116. quantized_lab-0.27.0/src/quantized/web/assets/BufferedNumberField-Bj9v2gD_.js +1 -0
  117. quantized_lab-0.27.0/src/quantized/web/assets/CalcOnlyApp-DmkI9_j0.js +1 -0
  118. quantized_lab-0.27.0/src/quantized/web/assets/CalculatorsContent-5Zvh7MWN.js +8 -0
  119. quantized_lab-0.27.0/src/quantized/web/assets/CalculatorsPanel-BIp7pV-o.js +1 -0
  120. quantized_lab-0.27.0/src/quantized/web/assets/Card-BsTEMvM0.js +1 -0
  121. quantized_lab-0.27.0/src/quantized/web/assets/Checkbox-CdF8blm7.js +1 -0
  122. quantized_lab-0.27.0/src/quantized/web/assets/CollectionsSection-D6nDmclB.js +1 -0
  123. quantized_lab-0.27.0/src/quantized/web/assets/ColumnSwitcher-CFW-bZ48.js +1 -0
  124. quantized_lab-0.27.0/src/quantized/web/assets/CombineWorkbooksDialog--HK_peQW.js +1 -0
  125. quantized_lab-0.27.0/src/quantized/web/assets/ConfirmDialog-DxSoAU8A.js +2 -0
  126. quantized_lab-0.27.0/src/quantized/web/assets/ConfirmDialogBody-YBYnI5xo.js +1 -0
  127. quantized_lab-0.27.0/src/quantized/web/assets/CurveFitPanel-LIDYMbqI.js +1 -0
  128. quantized_lab-0.27.0/src/quantized/web/assets/DataFilterPanel-CAds3MYt.js +1 -0
  129. quantized_lab-0.27.0/src/quantized/web/assets/DatasetMathPanel-CSOgU7Zw.js +1 -0
  130. quantized_lab-0.27.0/src/quantized/web/assets/DatasetRow-Bj-W0BHl.js +1 -0
  131. quantized_lab-0.27.0/src/quantized/web/assets/DigitizerView-DJDOKkva.js +1 -0
  132. quantized_lab-0.27.0/src/quantized/web/assets/DistributionPanel-DBlwB1sF.js +1 -0
  133. quantized_lab-0.27.0/src/quantized/web/assets/EditableFiguresSection-CERu1SAI.js +1 -0
  134. quantized_lab-0.27.0/src/quantized/web/assets/FigureBuilderView-CTLYGXFb.js +1 -0
  135. quantized_lab-0.27.0/src/quantized/web/assets/FigurePageView-BAFh_zAl.js +1 -0
  136. quantized_lab-0.27.0/src/quantized/web/assets/FigureRow-BVECDpPG.js +2 -0
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  138. quantized_lab-0.27.0/src/quantized/web/assets/FitYByXPanel-Bx0BiUJl.js +1 -0
  139. quantized_lab-0.27.0/src/quantized/web/assets/GraphBuilderPanel-C4XvJW8p.js +1 -0
  140. quantized_lab-0.27.0/src/quantized/web/assets/GraphPreview-Cmwbt_9A.js +1 -0
  141. quantized_lab-0.27.0/src/quantized/web/assets/HelpDialog-MUESDDZJ.js +1 -0
  142. quantized_lab-0.27.0/src/quantized/web/assets/HomeScreen-CK6qBHn2.js +1 -0
  143. quantized_lab-0.27.0/src/quantized/web/assets/HysteresisPanel-DIPnKLvK.js +1 -0
  144. quantized_lab-0.27.0/src/quantized/web/assets/IconButton-KLXEL0Oj.js +1 -0
  145. quantized_lab-0.27.0/src/quantized/web/assets/ImportWizardPanel-maWjWaXo.js +1 -0
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  147. quantized_lab-0.27.0/src/quantized/web/assets/LevelOrderPanel-BKul5O-U.js +1 -0
  148. quantized_lab-0.27.0/src/quantized/web/assets/LibraryDetails-BHDg2bqq.js +1 -0
  149. quantized_lab-0.27.0/src/quantized/web/assets/LibraryFlatRows-B0GwsuUn.js +1 -0
  150. quantized_lab-0.27.0/src/quantized/web/assets/LibraryTree-B02FwPId.js +1 -0
  151. quantized_lab-0.27.0/src/quantized/web/assets/LibraryWorkspace-DG7g-JhN.js +1 -0
  152. quantized_lab-0.27.0/src/quantized/web/assets/MagToolsPanel-BzpiU3oy.js +1 -0
  153. quantized_lab-0.27.0/src/quantized/web/assets/MapStage-CSJSU0f-.js +1 -0
  154. quantized_lab-0.27.0/src/quantized/web/assets/MetaFactorsPanel-uSGugd_j.js +1 -0
  155. quantized_lab-0.27.0/src/quantized/web/assets/MultiPanelStage-D_ufw_Wr.js +1 -0
  156. quantized_lab-0.27.0/src/quantized/web/assets/MultiSelectBar-FmLluK6b.js +2 -0
  157. quantized_lab-0.27.0/src/quantized/web/assets/MultivarPanel-DnVuTEDB.js +2 -0
  158. quantized_lab-0.27.0/src/quantized/web/assets/NumberField-CLNLD-6z.js +1 -0
  159. quantized_lab-0.27.0/src/quantized/web/assets/OriginFidelitySection-CCvFHPDh.js +1 -0
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  161. quantized_lab-0.27.0/src/quantized/web/assets/OutlierScreeningPanel-DIWAo59A.js +1 -0
  162. quantized_lab-0.27.0/src/quantized/web/assets/PackProjectPanel-PRPIQ4LB.js +1 -0
  163. quantized_lab-0.27.0/src/quantized/web/assets/PagesSection-DepkbDx4.js +1 -0
  164. quantized_lab-0.27.0/src/quantized/web/assets/PanelPlotWindow-DEgHztgH.js +1 -0
  165. quantized_lab-0.27.0/src/quantized/web/assets/ParamDialog-CZ2bEHGh.js +2 -0
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  167. quantized_lab-0.27.0/src/quantized/web/assets/PeakWizardPanel-CPyb1YWZ.js +3 -0
  168. quantized_lab-0.27.0/src/quantized/web/assets/PeaksPanel-DnJp8Qp4.js +1 -0
  169. quantized_lab-0.27.0/src/quantized/web/assets/Pill-R75WECb5.js +1 -0
  170. quantized_lab-0.27.0/src/quantized/web/assets/PipelinePanel-CDYxyRsH.js +1 -0
  171. quantized_lab-0.27.0/src/quantized/web/assets/PlotContextMenu-D_ZwUkrb.js +1 -0
  172. quantized_lab-0.27.0/src/quantized/web/assets/PlotRecipeApplyDialog-De-STAng.js +1 -0
  173. quantized_lab-0.27.0/src/quantized/web/assets/PlotResultChips-DMt2kFAV.js +1 -0
  174. quantized_lab-0.27.0/src/quantized/web/assets/PolarStage-CmNl3wSh.js +1 -0
  175. quantized_lab-0.27.0/src/quantized/web/assets/PolarStageCore-DFuFcbXc.js +1 -0
  176. quantized_lab-0.27.0/src/quantized/web/assets/PreferencesDialog-Rmu2o1NT.js +1 -0
  177. quantized_lab-0.27.0/src/quantized/web/assets/QuickFigureBuilderWorkspace-Dc9vtmRx.js +1 -0
  178. quantized_lab-0.27.0/src/quantized/web/assets/QuickPlotWithDialog-BlsXp3rB.js +1 -0
  179. quantized_lab-0.27.0/src/quantized/web/assets/RecipeLibraryPanel-Bu93n-jE.js +2 -0
  180. quantized_lab-0.27.0/src/quantized/web/assets/RecipeManagerPanel-CwtY0oB7.js +1 -0
  181. quantized_lab-0.27.0/src/quantized/web/assets/RecodePanel-l3MWCjBs.js +1 -0
  182. quantized_lab-0.27.0/src/quantized/web/assets/RecoveryChoiceDialog-BlMRRsLM.js +1 -0
  183. quantized_lab-0.27.0/src/quantized/web/assets/ReductionsPanel-C1GmFQza.js +1 -0
  184. quantized_lab-0.27.0/src/quantized/web/assets/ReflView-CDkbVvIo.js +1 -0
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+ Metadata-Version: 2.5
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+ Name: quantized-lab
3
+ Version: 0.27.0
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+ Summary: Plot, analyze, and publish lab data - magnetometry, XRD, reflectometry - with OriginPro file interop, golden-verified analysis, and reproducible pipelines.
5
+ 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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+
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+ # quantized
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+
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+ <p align="center">
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+ <!-- Absolute URL, not a repo-relative path: this README is also the PyPI
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+ long_description (pyproject `readme`), and PyPI cannot resolve
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+ repo-relative images. -->
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+ <img src="https://raw.githubusercontent.com/pquarterman17/quantized/main/assets/branding/quantized-app-icon.png" alt="Quantized logo" width="180">
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+ </p>
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+
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+ **Plot, analyze, and publish lab data — magnetometry, X-ray/neutron
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+ diffraction & reflectometry, transport — in one fast, reproducible app.**
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+
54
+ A clean-architecture Python (FastAPI) + React application, born as a port
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+ 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.
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+
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+ > **Install:** `pip install quantized-lab` → run `qz`
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+ > (the PyPI name is `quantized-lab`; the package you import and the
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+ > commands you run are plain `quantized` / `qz`)
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+
63
+ ## What it does
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+
65
+ **Import instrument data** — Quantum Design VSM/PPMS/MPMS, Lake Shore VSM,
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+ 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.
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+
71
+ **Read and write OriginPro files** — native, clean-room `.opj`/`.opju`
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+ 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.
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+
77
+ **Explore interactively** — an Origin-style pointer tool (drag, resize,
78
+ and pin plot text; draggable legends), multi-window MDI with linked
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+ 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
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+ masking across every view, worksheet with formulas and filters, and
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+ app-wide **undo/redo**.
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+
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+ **Analyze with domain depth** — 29+ fit models plus a no-eval custom
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+ equation builder, AICc model scanning, global/batch/ODR fits, an optional
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+ [bumps](https://github.com/bumps/bumps) engine with DREAM posterior
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+ sampling; a Peak Analyzer wizard; baselines from ALS to Shirley to
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+ interactive anchor points; Parratt reflectivity; RSM strain analysis;
89
+ Williamson-Hall, FFT film thickness, and reflectivity-FFT reductions;
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+ hysteresis, relaxation, and a full statistics suite.
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+
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+ **Publish** — every plot window is a durable **figure document**: save,
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+ reopen, rename, and duplicate figures without losing errors, secondary
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+ axes, styles, or annotations. **Publication Preview** edits that same
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+ document at output size — tweak fonts, ticks, margins, axis breaks, and
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+ annotations in a live WYSIWYG preview (drag the legend, right-click any
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+ element), then Apply as one undoable change or Cancel cleanly. Export is
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+ vector PDF/SVG (server-rendered matplotlib) that matches the screen:
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+ rich-text labels (µ₀H, Å⁻¹, χ″…), journal size presets
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+ (APS/Nature/thesis…), per-series styles, fills, color-mapped scatter,
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+ and a multi-panel figure composer for Fig. 1(a)–(d)-style pages.
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+
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+ **Stay reproducible** — every correction is a replayable pipeline step
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+ with a recalculation DAG, a macro recorder emits runnable scripts,
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+ workspaces save to a single `.dwk` file, and everything is scriptable
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+ through the HTTP API and a plugin system.
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+
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+ **DiraCulator** — the built-in materials calculators (units, X-ray/neutron,
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+ crystallography, SLD, semiconductors, superconductors, magnetism, optics,
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+ vacuum, and more) also launch standalone: `diraculator` (or
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+ `qz --calc`), with its own Start Menu entry in the Windows installer.
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+
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+ ## Scope
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+
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+ Magnetometry / XRD / reflectometry / lab-data analysis. Electron-microscopy
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+ tooling (EELS/EDS, imaging) is **out of scope** and lives in the separate
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+ `fermiviewer` project.
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+
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+ ## Run it
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+
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+ | Method | Command | Notes |
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+ |--------|---------|-------|
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+ | pipx (recommended) | `pipx install quantized-lab && qz` | isolated env, `qz` on PATH, no dev tools needed |
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+ | uv tool | `uv tool install quantized-lab && qz` | same idea, via `uv` |
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+ | pip | `pip install quantized-lab && qz` | into whatever env is active |
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+ | 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 |
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+ | From source | see below | for development |
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+
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+ Once installed, `qz` serves the app at `http://127.0.0.1:8000` and opens a
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+ browser tab. An empty library shows a **"Drop files here, or use ⊞ to import
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+ / ✚ for a demo"** hint — click **✚** for an instant synthetic dataset, so a
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+ fresh install has something to plot within seconds.
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+
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+ **From source — double-click a launcher** (builds the UI + installs deps on
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+ first run, then opens the app in your browser):
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+
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+ - **Windows:** double-click `run.cmd`
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+ - **macOS:** double-click `run.command` (first time: right-click → Open)
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+
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+ **Or one command** (after `uv` + Node.js are installed):
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+
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+ ```bash
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+ # first time only: build the UI bundle the app serves
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+ cd frontend && npm install && npm run build && cd ..
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+
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+ uv run qz # serve on :8000 and open a browser tab
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+ uv run qz --port 9000 # different port
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+ uv run qz --no-browser # headless (don't open a tab; never auto-exits)
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+ uv run qz --desktop # native window (needs: pip install quantized-lab[desktop])
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+ uv run qz --dev # contributor mode: Vite HMR + reloading backend
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+ uv run diraculator # the materials calculators, standalone
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+ ```
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+
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+ The default mode behaves like an app: closing the last browser tab shuts
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+ the server down (a page refresh doesn't). Set `QZ_AUTO_SHUTDOWN=0` to opt
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+ out, use `--no-browser` for a persistent/headless server, or stop any mode
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+ with **Ctrl+C** in its window. A busy port falls back to a free one
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+ automatically, so the app and a standalone DiraCulator coexist.
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+
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+ Building your own wheel/sdist? Build the frontend **first** —
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+ `cd frontend && npm ci && npm run build` — before `uv build`, or the wheel
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+ ships without a UI.
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+
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+ ## Documentation
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+
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+ - **[Wiki](https://github.com/pquarterman17/quantized/wiki)** — installation,
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+ getting started, feature guides, Origin interop
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+ - **[Releases](https://github.com/pquarterman17/quantized/releases)** —
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+ installers + changelogs
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+ - [`CHANGELOG.md`](https://github.com/pquarterman17/quantized/blob/main/CHANGELOG.md)
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+ — plain-language changes per release, Keep a Changelog format
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+ - [`RELEASE.md`](https://github.com/pquarterman17/quantized/blob/main/RELEASE.md)
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+ — how releases are built and published
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+ - In-app: **⌘K** command palette, **Help ▸ Keyboard shortcuts**, and
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+ **Help ▸ Text formatting** for the rich-text label syntax
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+
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+ ## Architecture (for contributors)
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+
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+ Pure `io/` + `calc/` libraries (data in → results out, no web imports),
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+ thin FastAPI `routes/`, a 500-line per-module ceiling, ~400-line React
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+ component ceiling, and **golden tests** that freeze MATLAB outputs as the
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+ parity oracle — enforced by tests, not convention. See
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+ [`CLAUDE.md`](https://github.com/pquarterman17/quantized/blob/main/CLAUDE.md)
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+ for the rules and
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+ [`CONTRIBUTING.md`](https://github.com/pquarterman17/quantized/blob/main/CONTRIBUTING.md)
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+ for the gate and the flake-fix evidence standard.
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+
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+ ```bash
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+ uv sync --group dev # backend deps
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+ uv run python tools/gate.py # the whole gate, one command (~8 min)
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+
192
+ # what it runs, if you want to run a step by hand:
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+ uv run pytest -n auto # backend tests (+ `-m golden` for MATLAB parity)
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+ uv run ruff check src tests tools && uv run mypy src
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+ cd frontend && npm test && npm run build
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+ ```
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+
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+ License: Apache-2.0.
@@ -0,0 +1,178 @@
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+ [project]
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+ name = "quantized-lab"
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+ version = "0.27.0"
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+ 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"
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+ 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__ = "0.27.0"
11
+ __all__ = ["__version__"]
@@ -0,0 +1,257 @@
1
+ """``quantized`` headless public API — drive the analysis engine from code.
2
+
3
+ ORIGIN_GAP_PLAN #9. Everything the app does to your data is a pure function you
4
+ can call from a script, notebook, or CI job — no GUI, no server, cross-platform.
5
+ This is the differentiator Origin structurally can't match: *analysis is code*.
6
+
7
+ This module is the **blessed, stable surface**. Names here are frozen — a
8
+ rename or removal breaks ``tests/test_public_api.py`` on purpose. The
9
+ underlying modules (``quantized.calc.*`` / ``quantized.io.*``) may reorganize;
10
+ import from here to stay insulated.
11
+
12
+ Example — load a scan, integrate a peak, build a report, render it::
13
+
14
+ import numpy as np
15
+ import quantized.api as qz
16
+
17
+ data = qz.load("scan.xy") # any registered format -> DataStruct
18
+ x, y = data.time, data.column(0)
19
+
20
+ result = qz.integrate_peaks(x, y, [(28.0, 32.0)]) # net area / centroid / FWHM
21
+ fit = qz.fit_single_peak(x, y, 28.0, 32.0, seed_center=30.0, model="Gaussian")
22
+
23
+ report = qz.from_stats_table(
24
+ [{"region": "111", **result["peaks"][0]}], title="Peak integration"
25
+ )
26
+ open("report.html", "w").write(qz.to_html(report.to_dict()))
27
+ pdf = qz.render_figure(x, [("intensity", y)], fmt="pdf") # publication vector
28
+
29
+ Note: importing this module pulls in matplotlib (for the render helpers), so it
30
+ is heavier than ``import quantized``; the FastAPI server never imports it.
31
+ """
32
+
33
+ from __future__ import annotations
34
+
35
+ from collections.abc import Mapping
36
+ from typing import Any
37
+
38
+ # ── Data contract + file loading ──────────────────────────────────────────
39
+ from quantized.calc.backgrounds import (
40
+ anchor_baseline,
41
+ footprint_correction,
42
+ shirley_background,
43
+ xrd_low_angle_background,
44
+ )
45
+ from quantized.calc.baseline import (
46
+ baseline_als,
47
+ baseline_modpoly,
48
+ baseline_rolling_ball,
49
+ estimate_background,
50
+ fit_region_background,
51
+ )
52
+
53
+ # ── Corrections ────────────────────────────────────────────────────────────
54
+ from quantized.calc.corrections import apply_corrections
55
+
56
+ # ── Publication rendering (matplotlib) ─────────────────────────────────────
57
+ from quantized.calc.figure import render_figure
58
+ from quantized.calc.figure_map import render_map_figure
59
+ from quantized.calc.figure_statplots import render_statplot_figure
60
+
61
+ # ── Curve & peak fitting ───────────────────────────────────────────────────
62
+ from quantized.calc.fitting import curve_fit
63
+ from quantized.calc.peak_batch import batch_integrate_peaks
64
+ from quantized.calc.peak_fit import fit_single_peak
65
+ from quantized.calc.peak_integrate import integrate_peaks
66
+ from quantized.calc.peak_multifit import fit_multi_peak
67
+ from quantized.calc.peaks import find_peaks_robust
68
+
69
+ # ── Reporting ──────────────────────────────────────────────────────────────
70
+ from quantized.calc.report import (
71
+ ReportSheet,
72
+ figure_block,
73
+ params_block,
74
+ section,
75
+ source_ref,
76
+ table_block,
77
+ text_block,
78
+ validate_report,
79
+ )
80
+ from quantized.calc.report_emit import (
81
+ from_anova,
82
+ from_batch_integrate,
83
+ from_curve_fit,
84
+ from_integrate,
85
+ from_stats_table,
86
+ )
87
+ from quantized.calc.report_emit_peaks import from_multipeak_fit
88
+
89
+ # ── Statistical plots ──────────────────────────────────────────────────────
90
+ from quantized.calc.statplots import (
91
+ box_stats,
92
+ grouped_box_stats,
93
+ histogram,
94
+ qq_plot,
95
+ violin_kde,
96
+ )
97
+
98
+ # ── Statistics ─────────────────────────────────────────────────────────────
99
+ from quantized.calc.stats import (
100
+ anova1,
101
+ descriptive_stats,
102
+ lin_regress,
103
+ pca_analysis,
104
+ t_test,
105
+ )
106
+ from quantized.calc.stats_anova2 import anova2, dunnett_test, tukey_hsd
107
+ from quantized.calc.stats_anova_ext import anova2_unbalanced, repeated_measures_anova
108
+ from quantized.calc.stats_dist import fit_distribution, required_n, t_test_power
109
+ from quantized.calc.stats_multivar import (
110
+ correlation_matrix,
111
+ multiple_regression,
112
+ partial_correlation,
113
+ stepwise_regression,
114
+ )
115
+ from quantized.calc.stats_tests import (
116
+ anderson_darling,
117
+ friedman,
118
+ kruskal_wallis,
119
+ ks_normal,
120
+ ks_two_sample,
121
+ levene,
122
+ mann_whitney,
123
+ recommend_test,
124
+ shapiro_wilk,
125
+ sign_test,
126
+ wilcoxon_signed_rank,
127
+ )
128
+ from quantized.datastruct import DataStruct
129
+ from quantized.heavy_import import heavy_imports
130
+ from quantized.io.registry import import_auto as load
131
+ from quantized.io.report_export import figure_target, format_value_error, to_html, to_latex
132
+ from quantized.io.report_export import render_report as _render_report_io
133
+
134
+
135
+ def render_report(
136
+ report: Mapping[str, Any],
137
+ fmt: str,
138
+ *,
139
+ render_figures: bool = False,
140
+ warnings: list[str] | None = None,
141
+ ) -> tuple[bytes, str, bool]:
142
+ """Render ``report`` to ``fmt`` (see ``io.report_export.render_report``).
143
+
144
+ ``render_figures=True`` additionally renders every figure block's
145
+ ``spec`` first, through the SAME exporter ``/api/export/figure`` and the
146
+ server's own report route use (``routes.report_figures``) — so a report
147
+ built and rendered entirely from a script embeds real figures too, not
148
+ just the placeholder text ``io.report_export.render_report`` alone can
149
+ produce for a spec-bearing block (PRIMARY_SOFTWARE_AUDIT_PLAN P3.6 review,
150
+ finding 10: the pure ``io``/``calc`` layers may never import ``routes``,
151
+ so spec rendering lives there — this wrapper is ``api.py``'s own bridge to
152
+ it, paid for only by scripts that ask for it; the plan note on that
153
+ finding documents why the deeper move — a calc-level ``render_figure_spec``
154
+ shared by the route and this wrapper — is future work, not done here).
155
+ Default ``False`` keeps this byte-identical to the plain export.
156
+ """
157
+ figures = None
158
+ if render_figures:
159
+ # Local import: quantized.routes pulls in fastapi/pydantic, a cost
160
+ # this module's own docstring already promises to defer (matplotlib
161
+ # there, the web stack here) -- paid only by a caller that asks. Goes
162
+ # through heavy_imports like every other lazy quantized.* import
163
+ # (BUG-032 guard).
164
+ with heavy_imports("quantized.routes.report_figures"):
165
+ from quantized.routes.report_figures import render_report_figures
166
+
167
+ figures = render_report_figures(dict(report), figure_target(fmt))
168
+ return _render_report_io(report, fmt, figures=figures, warnings=warnings)
169
+
170
+
171
+ __all__ = [
172
+ # data + I/O
173
+ "DataStruct",
174
+ "load",
175
+ # fitting
176
+ "curve_fit",
177
+ "fit_single_peak",
178
+ "fit_multi_peak",
179
+ "find_peaks_robust",
180
+ "integrate_peaks",
181
+ "batch_integrate_peaks",
182
+ # baseline
183
+ "estimate_background",
184
+ "fit_region_background",
185
+ "baseline_als",
186
+ "baseline_modpoly",
187
+ "baseline_rolling_ball",
188
+ # backgrounds (GOTO #2/#3/#7 — new beyond MATLAB parity)
189
+ "anchor_baseline",
190
+ "shirley_background",
191
+ "xrd_low_angle_background",
192
+ "footprint_correction",
193
+ # corrections
194
+ "apply_corrections",
195
+ # statistics — core
196
+ "descriptive_stats",
197
+ "lin_regress",
198
+ "t_test",
199
+ "anova1",
200
+ "pca_analysis",
201
+ # statistics — multivariate
202
+ "multiple_regression",
203
+ "correlation_matrix",
204
+ "partial_correlation",
205
+ "stepwise_regression",
206
+ # statistics — designed experiments
207
+ "anova2",
208
+ "anova2_unbalanced",
209
+ "repeated_measures_anova",
210
+ "tukey_hsd",
211
+ "dunnett_test",
212
+ # statistics — nonparametric + assumptions
213
+ "mann_whitney",
214
+ "wilcoxon_signed_rank",
215
+ "kruskal_wallis",
216
+ "friedman",
217
+ "sign_test",
218
+ "shapiro_wilk",
219
+ "anderson_darling",
220
+ "levene",
221
+ "ks_normal",
222
+ "ks_two_sample",
223
+ "recommend_test",
224
+ # statistics — distributions + power
225
+ "fit_distribution",
226
+ "t_test_power",
227
+ "required_n",
228
+ # statistical plots
229
+ "box_stats",
230
+ "grouped_box_stats",
231
+ "violin_kde",
232
+ "qq_plot",
233
+ "histogram",
234
+ # reporting
235
+ "ReportSheet",
236
+ "section",
237
+ "text_block",
238
+ "table_block",
239
+ "params_block",
240
+ "figure_block",
241
+ "source_ref",
242
+ "validate_report",
243
+ "from_curve_fit",
244
+ "from_multipeak_fit",
245
+ "from_anova",
246
+ "from_stats_table",
247
+ "from_integrate",
248
+ "from_batch_integrate",
249
+ # export / rendering
250
+ "render_figure",
251
+ "render_map_figure",
252
+ "render_statplot_figure",
253
+ "render_report",
254
+ "to_latex",
255
+ "to_html",
256
+ "format_value_error",
257
+ ]