quantized-lab 0.26.1__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.
- quantized_lab-0.28.0/PKG-INFO +198 -0
- quantized_lab-0.28.0/pyproject.toml +178 -0
- quantized_lab-0.28.0/src/quantized/__init__.py +11 -0
- quantized_lab-0.28.0/src/quantized/api.py +257 -0
- quantized_lab-0.28.0/src/quantized/app.py +285 -0
- quantized_lab-0.28.0/src/quantized/auth.py +129 -0
- quantized_lab-0.28.0/src/quantized/body_limit.py +120 -0
- quantized_lab-0.28.0/src/quantized/calc/_bounded_lsq.py +139 -0
- quantized_lab-0.28.0/src/quantized/calc/_warn.py +22 -0
- quantized_lab-0.28.0/src/quantized/calc/backgrounds.py +356 -0
- quantized_lab-0.28.0/src/quantized/calc/bond_geometry.py +284 -0
- quantized_lab-0.28.0/src/quantized/calc/corrections.py +377 -0
- quantized_lab-0.28.0/src/quantized/calc/crystallography.py +451 -0
- quantized_lab-0.28.0/src/quantized/calc/decimate.py +177 -0
- quantized_lab-0.28.0/src/quantized/calc/dream_seed.py +108 -0
- quantized_lab-0.28.0/src/quantized/calc/encoding_text.py +91 -0
- quantized_lab-0.28.0/src/quantized/calc/figure.py +495 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_axis_titles.py +83 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_break.py +170 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_categorical.py +281 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_category_axis.py +375 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_colorscatter.py +155 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_corner.py +224 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_excluded.py +88 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_facets.py +469 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_facets_excluded.py +96 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_facets_grid.py +60 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_facets_map.py +224 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_field.py +131 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_greyscale.py +257 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_group_notes.py +224 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_hitmap.py +471 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_labels.py +206 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_legend_memo.py +93 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_map.py +302 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_multivar.py +372 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_overrides.py +266 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_page.py +457 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_page_facets.py +446 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_polar.py +171 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_render.py +206 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_scale.py +143 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_stat_colors.py +101 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_stat_marks.py +347 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_statplots.py +427 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_ternary.py +233 -0
- quantized_lab-0.28.0/src/quantized/calc/figure_y2.py +327 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_bumps.py +306 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_constraints.py +116 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_equation.py +206 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_equation_syntax.py +354 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_holds.py +47 -0
- quantized_lab-0.28.0/src/quantized/calc/fit_model_compare.py +135 -0
- quantized_lab-0.28.0/src/quantized/calc/global_curve_fit.py +340 -0
- quantized_lab-0.28.0/src/quantized/calc/magnetometry.py +462 -0
- quantized_lab-0.28.0/src/quantized/calc/pawley.py +344 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_batch.py +146 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_fit.py +259 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_model.py +344 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_model_batch.py +142 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_model_fit.py +348 -0
- quantized_lab-0.28.0/src/quantized/calc/peak_multifit.py +259 -0
- quantized_lab-0.28.0/src/quantized/calc/peaks.py +309 -0
- quantized_lab-0.28.0/src/quantized/calc/peakshapes.py +158 -0
- quantized_lab-0.28.0/src/quantized/calc/plot_log_offsets.py +111 -0
- quantized_lab-0.28.0/src/quantized/calc/plot_waterfall_x.py +114 -0
- quantized_lab-0.28.0/src/quantized/calc/plotting.py +400 -0
- quantized_lab-0.28.0/src/quantized/calc/plotting_encoded.py +323 -0
- quantized_lab-0.28.0/src/quantized/calc/plotting_encoded_facets.py +149 -0
- quantized_lab-0.28.0/src/quantized/calc/refl_dream.py +473 -0
- quantized_lab-0.28.0/src/quantized/calc/refl_dream_bands.py +78 -0
- quantized_lab-0.28.0/src/quantized/calc/refl_fit.py +251 -0
- quantized_lab-0.28.0/src/quantized/calc/refl_graded.py +211 -0
- quantized_lab-0.28.0/src/quantized/calc/refl_model.py +285 -0
- quantized_lab-0.28.0/src/quantized/calc/registry.py +326 -0
- quantized_lab-0.28.0/src/quantized/calc/render_lock.py +102 -0
- quantized_lab-0.28.0/src/quantized/calc/report.py +267 -0
- quantized_lab-0.28.0/src/quantized/calc/report_emit.py +330 -0
- quantized_lab-0.28.0/src/quantized/calc/report_emit_peaks.py +190 -0
- quantized_lab-0.28.0/src/quantized/calc/report_emit_sims.py +70 -0
- quantized_lab-0.28.0/src/quantized/calc/resample.py +189 -0
- quantized_lab-0.28.0/src/quantized/calc/resample_align.py +376 -0
- quantized_lab-0.28.0/src/quantized/calc/sims_compare.py +170 -0
- quantized_lab-0.28.0/src/quantized/calc/sims_correct.py +237 -0
- quantized_lab-0.28.0/src/quantized/calc/sims_depth.py +283 -0
- quantized_lab-0.28.0/src/quantized/calc/sims_process.py +241 -0
- quantized_lab-0.28.0/src/quantized/calc/sims_region.py +377 -0
- quantized_lab-0.28.0/src/quantized/calc/sld_formula.py +144 -0
- quantized_lab-0.28.0/src/quantized/calc/statplots.py +313 -0
- quantized_lab-0.28.0/src/quantized/calc/stats_glm.py +250 -0
- quantized_lab-0.28.0/src/quantized/calc/stats_survival.py +267 -0
- quantized_lab-0.28.0/src/quantized/calc/unit_convert.py +461 -0
- quantized_lab-0.28.0/src/quantized/cat_levels.py +146 -0
- quantized_lab-0.28.0/src/quantized/cli.py +247 -0
- quantized_lab-0.28.0/src/quantized/client.py +339 -0
- quantized_lab-0.28.0/src/quantized/csv_safe.py +58 -0
- quantized_lab-0.28.0/src/quantized/data_roots.py +48 -0
- quantized_lab-0.28.0/src/quantized/desktop_bridge_common.py +47 -0
- quantized_lab-0.28.0/src/quantized/desktop_bridge_pack.py +456 -0
- quantized_lab-0.28.0/src/quantized/desktop_bridge_pack_state.py +195 -0
- quantized_lab-0.28.0/src/quantized/desktop_consent.py +485 -0
- quantized_lab-0.28.0/src/quantized/desktop_project_file.py +281 -0
- quantized_lab-0.28.0/src/quantized/desktop_source_identity.py +116 -0
- quantized_lab-0.28.0/src/quantized/desktop_source_probe.py +340 -0
- quantized_lab-0.28.0/src/quantized/heavy_import.py +183 -0
- quantized_lab-0.28.0/src/quantized/io/_decimal_comma.py +244 -0
- quantized_lab-0.28.0/src/quantized/io/_delimited_fast.py +309 -0
- quantized_lab-0.28.0/src/quantized/io/_delimited_layout.py +484 -0
- quantized_lab-0.28.0/src/quantized/io/_jcamp_asdf.py +152 -0
- quantized_lab-0.28.0/src/quantized/io/_row_width.py +65 -0
- quantized_lab-0.28.0/src/quantized/io/_safe_xml.py +47 -0
- quantized_lab-0.28.0/src/quantized/io/base.py +166 -0
- quantized_lab-0.28.0/src/quantized/io/bruker_brml.py +202 -0
- quantized_lab-0.28.0/src/quantized/io/bruker_raw.py +205 -0
- quantized_lab-0.28.0/src/quantized/io/consolidated.py +128 -0
- quantized_lab-0.28.0/src/quantized/io/delimited.py +493 -0
- quantized_lab-0.28.0/src/quantized/io/error_binding_confidence.py +215 -0
- quantized_lab-0.28.0/src/quantized/io/error_binding_suggestions.py +347 -0
- quantized_lab-0.28.0/src/quantized/io/error_unit_evidence.py +162 -0
- quantized_lab-0.28.0/src/quantized/io/excel.py +255 -0
- quantized_lab-0.28.0/src/quantized/io/hdf5.py +194 -0
- quantized_lab-0.28.0/src/quantized/io/import_parse.py +218 -0
- quantized_lab-0.28.0/src/quantized/io/import_preview.py +499 -0
- quantized_lab-0.28.0/src/quantized/io/jcamp.py +236 -0
- quantized_lab-0.28.0/src/quantized/io/lakeshore.py +154 -0
- quantized_lab-0.28.0/src/quantized/io/ncnr.py +464 -0
- quantized_lab-0.28.0/src/quantized/io/netcdf.py +250 -0
- quantized_lab-0.28.0/src/quantized/io/origin.py +363 -0
- quantized_lab-0.28.0/src/quantized/io/origin_com.py +197 -0
- quantized_lab-0.28.0/src/quantized/io/qd.py +371 -0
- quantized_lab-0.28.0/src/quantized/io/refl1d.py +133 -0
- quantized_lab-0.28.0/src/quantized/io/registry.py +297 -0
- quantized_lab-0.28.0/src/quantized/io/report_blocks.py +94 -0
- quantized_lab-0.28.0/src/quantized/io/report_export.py +370 -0
- quantized_lab-0.28.0/src/quantized/io/report_figures.py +335 -0
- quantized_lab-0.28.0/src/quantized/io/report_office.py +390 -0
- quantized_lab-0.28.0/src/quantized/io/sims.py +429 -0
- quantized_lab-0.28.0/src/quantized/io/spc.py +479 -0
- quantized_lab-0.28.0/src/quantized/io/workbook_transfer_header.py +196 -0
- quantized_lab-0.28.0/src/quantized/io/workbook_transfer_store.py +500 -0
- quantized_lab-0.28.0/src/quantized/io/xrd_csv.py +315 -0
- quantized_lab-0.28.0/src/quantized/io/xrdml.py +392 -0
- quantized_lab-0.28.0/src/quantized/portable/attention.py +88 -0
- quantized_lab-0.28.0/src/quantized/routes/_columns.py +122 -0
- quantized_lab-0.28.0/src/quantized/routes/_datasetcache.py +357 -0
- quantized_lab-0.28.0/src/quantized/routes/_disconnect.py +50 -0
- quantized_lab-0.28.0/src/quantized/routes/_errors.py +136 -0
- quantized_lab-0.28.0/src/quantized/routes/_offloop.py +75 -0
- quantized_lab-0.28.0/src/quantized/routes/aggregate.py +70 -0
- quantized_lab-0.28.0/src/quantized/routes/corrections.py +93 -0
- quantized_lab-0.28.0/src/quantized/routes/crystallography.py +156 -0
- quantized_lab-0.28.0/src/quantized/routes/datasets.py +65 -0
- quantized_lab-0.28.0/src/quantized/routes/export.py +284 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures.py +500 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_aux.py +242 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_axis_titles.py +70 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_encoded.py +209 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_facets.py +196 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_labels.py +121 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_polar.py +143 -0
- quantized_lab-0.28.0/src/quantized/routes/export_figures_schema.py +277 -0
- quantized_lab-0.28.0/src/quantized/routes/export_multivar.py +190 -0
- quantized_lab-0.28.0/src/quantized/routes/export_page.py +237 -0
- quantized_lab-0.28.0/src/quantized/routes/export_statplots.py +422 -0
- quantized_lab-0.28.0/src/quantized/routes/fitting.py +487 -0
- quantized_lab-0.28.0/src/quantized/routes/fitting_bumps.py +102 -0
- quantized_lab-0.28.0/src/quantized/routes/fitting_global.py +212 -0
- quantized_lab-0.28.0/src/quantized/routes/fitting_stats.py +147 -0
- quantized_lab-0.28.0/src/quantized/routes/magnetic.py +146 -0
- quantized_lab-0.28.0/src/quantized/routes/parsers.py +488 -0
- quantized_lab-0.28.0/src/quantized/routes/peaks.py +379 -0
- quantized_lab-0.28.0/src/quantized/routes/peaks_batch.py +130 -0
- quantized_lab-0.28.0/src/quantized/routes/plot.py +202 -0
- quantized_lab-0.28.0/src/quantized/routes/reductions.py +232 -0
- quantized_lab-0.28.0/src/quantized/routes/reflectivity.py +327 -0
- quantized_lab-0.28.0/src/quantized/routes/reflectivity_graded.py +68 -0
- quantized_lab-0.28.0/src/quantized/routes/report_export.py +149 -0
- quantized_lab-0.28.0/src/quantized/routes/report_figures.py +181 -0
- quantized_lab-0.28.0/src/quantized/routes/rsm.py +338 -0
- quantized_lab-0.28.0/src/quantized/routes/sims.py +220 -0
- quantized_lab-0.28.0/src/quantized/routes/structures.py +147 -0
- quantized_lab-0.28.0/src/quantized/routes/transform.py +96 -0
- quantized_lab-0.28.0/src/quantized/routes/workbook_transfer.py +201 -0
- quantized_lab-0.28.0/src/quantized/security.py +185 -0
- quantized_lab-0.28.0/src/quantized/server_launch.py +332 -0
- quantized_lab-0.28.0/src/quantized/time_units.py +45 -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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Description-Content-Type: text/markdown
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# quantized
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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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**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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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
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OriginPro-class daily driver. Backend math is **golden-verified** against
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the MATLAB original; the GUI is a ground-up revamp.
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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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## What it does
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**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),
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Rigaku, NCNR reflectometry/PNR, refl1d, SIMS, generic CSV/Excel — with
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content sniffing for ambiguous extensions, drag-drop, paste, guided import
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wizard, and one-click re-import when the source file changes.
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**Read and write OriginPro files** — native, clean-room `.opj`/`.opju`
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readers recover workbooks, figures (with styles, legends, annotations),
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and notes; the `.opj` writer produces projects real Origin loads; plus
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Origin-ASCII + `.ogs` scripts, `.otp` template import, and an optional
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Windows COM "Send to Origin" bridge.
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**Explore interactively** — an Origin-style pointer tool (drag, resize,
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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 /
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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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**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;
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Williamson-Hall, FFT film thickness, and reflectivity-FFT reductions;
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hysteresis, relaxation, and a full statistics suite.
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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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**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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**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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## Scope
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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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## Run it
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| Method | Command | Notes |
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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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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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**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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- **Windows:** double-click `run.cmd`
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- **macOS:** double-click `run.command` (first time: right-click → Open)
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**Or one command** (after `uv` + Node.js are installed):
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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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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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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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`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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## Documentation
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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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## Architecture (for contributors)
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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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```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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# 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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License: Apache-2.0.
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[project]
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name = "quantized-lab"
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version = "0.28.0"
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description = "Plot, analyze, and publish lab data - magnetometry, XRD, reflectometry - with OriginPro file interop, golden-verified analysis, and reproducible pipelines."
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readme = "README.md"
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requires-python = ">=3.11"
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license = "Apache-2.0"
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authors = [{ name = "Paige Quarterman" }]
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dependencies = [
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"numpy>=1.26",
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"scipy>=1.11",
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"pydantic>=2.7",
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"openpyxl>=3.1",
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"h5py>=3.10",
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"python-multipart>=0.0.32",
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"matplotlib>=3.11.0",
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"periodictable>=1.7",
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]
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[project.urls]
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Homepage = "https://github.com/pquarterman17/quantized"
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Documentation = "https://github.com/pquarterman17/quantized/wiki"
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Repository = "https://github.com/pquarterman17/quantized"
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Releases = "https://github.com/pquarterman17/quantized/releases"
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Issues = "https://github.com/pquarterman17/quantized/issues"
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[project.scripts]
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qz = "quantized.cli:main"
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quantized = "quantized.cli:main"
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diraculator = "quantized.cli:main_calc"
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[project.optional-dependencies]
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# Word/PowerPoint report export (#37). MIT-licensed, pure-python. Optional so
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# the core install stays lean — io/report_export.py guards these imports and
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# LaTeX/HTML export always work; `pip install quantized[office]` enables .docx/.pptx.
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office = [
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"python-docx>=1.1",
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"python-pptx>=1.0",
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]
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# COM "Send to Origin" (item 25) — Windows-only optional, behind QZ_ORIGIN_COM=1
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# (architecture guard #10: never a hard dependency, never a CI requirement).
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# io/origin_com.py imports win32com lazily and guards its absence; the
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# cross-platform fallback (Origin-ASCII / .ogs, always available) is
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# io/origin.py. `pip install quantized[origin-com]` adds the live COM path.
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origin-com = [
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"pywin32; sys_platform == 'win32'",
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]
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# `qz --desktop` native window (PORT_PLAN #3): pure-Python pywebview shell for
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# dev/daily use; the Tauri shell (src-tauri/) stays the packaged path (W8).
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# BSD-3 licensed. server_launch.py guards the import — without this extra,
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# `qz --desktop` prints an install hint and every other mode works normally.
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desktop = [
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"pywebview>=5.1",
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]
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# Advanced statistics: GLM, survival analysis, Cox PH (gap #30). BSD-3 / MIT
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# licensed. Optional so core install stays lean — calc/stats_glm.py and
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# calc/stats_survival.py guard these imports; ROC is pure numpy and always
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# available. `pip install quantized[stats]` enables GLM/survival methods.
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stats = [
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"statsmodels>=0.14",
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"lifelines>=0.27",
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]
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# Optional bumps fit engine (GOTO #10). BSD-3 licensed. calc/fit_bumps.py
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# guards the import — the MATLAB-parity fitter (calc/fitting.py, golden-locked)
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# stays the default engine everywhere; bumps adds amoeba/lm/de/dream as an
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# ADDITIONAL engine. `pip install quantized[bumps]` enables it.
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bumps = [
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"bumps>=1.0",
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]
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# quantized.client (scripting/API slice 1) — a network client for an
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# ALREADY-RUNNING `qz` server, distinct from the in-process `quantized.api`.
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# BSD-licensed. client.py guards the import; `pip install quantized[client]`
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# enables `QuantizedClient`. Already a dev dependency (TestClient), so this
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# adds no new package to CI, only a new extras group.
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client = [
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"httpx>=0.27",
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]
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[dependency-groups]
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dev = [
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"pytest>=8",
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"httpx>=0.27",
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"ruff>=0.15.21",
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"mypy>=2.2.0",
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# exercise the optional office exporters (#37) in CI
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"python-docx>=1.1",
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"python-pptx>=1.0",
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# exercise the optional stats methods (GLM/survival/Cox) in CI
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"statsmodels>=0.14",
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"lifelines>=0.27",
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# exercise the optional bumps fit engine (GOTO #10) in CI
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"bumps>=1.0",
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"pytest-xdist>=3.8.0",
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]
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# Desktop packaging only — used by the release workflow to freeze the server
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# into a self-contained sidecar (tools/bundle/qz-server.spec). Never a runtime
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# dependency; CI installs it with `uv sync --group bundle`.
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bundle = [
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"pyinstaller>=6.10",
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]
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[build-system]
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requires = ["hatchling"]
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build-backend = "hatchling.build"
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# Hatchling's default sdist has no include/exclude list, so it sweeps in the
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# whole repo (frontend/node_modules alone is 5000+ files) — scope it to just
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# what a build needs: the package sources (including src/quantized/web/, the
|
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# gitignored Vite build output, and src/quantized/samples/, the bundled demo
|
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# dataset — both walked from disk, not from git, so they're picked up when
|
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# present) plus top-level metadata. Build the SPA BEFORE `uv build` / `python
|
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# -m build` (`cd frontend && npm ci && npm run build`) or the wheel ships
|
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# without a UI (qz still runs — see cli.py's "UI not built" warning).
|
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[tool.hatch.build.targets.sdist]
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include = ["src/quantized", "README.md", "LICENSE", "NOTICE"]
|
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# Hatchling force-includes LICENSE*/README*-named files project-wide by
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# default (a footgun here: every vendored npm package under
|
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# frontend/node_modules ships its own LICENSE + README.md) — exclude wins
|
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# over that default, so this is required even with the include list above.
|
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exclude = ["frontend/**"]
|
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# The Vite SPA output (src/quantized/web/**) is gitignored, so hatchling's
|
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# VCS-aware sdist drops it even though it's under the `include` path above.
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# `uv build`/`python -m build` build the WHEEL FROM THIS SDIST, so if the SPA
|
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|
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# is missing here it's missing from the wheel too (the wheel target's own
|
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# artifacts= can't re-add what the sdist never carried). Force-include it in
|
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# BOTH targets. (Regression fixed 2026-07-08: v0.5.0's wheel shipped UI-less.)
|
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artifacts = ["src/quantized/web/**"]
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[tool.hatch.build.targets.wheel]
|
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packages = ["src/quantized"]
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# `packages` alone only reliably ships src/quantized/web/ when hatchling
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# builds directly against a live git checkout; building the wheel FROM an
|
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# sdist (what `uv build`/`python -m build` do by default, and what the
|
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# publish workflow does) drops it, since that step can't see this repo's
|
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# .git and treats the gitignored build output as excluded. `artifacts` is
|
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139
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+
# hatchling's explicit "include this even though it looks ignored" escape
|
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+
# hatch — force it so the SPA ships in both the direct-build and
|
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# build-from-sdist paths.
|
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artifacts = ["src/quantized/web/**"]
|
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+
|
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[tool.ruff]
|
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line-length = 100
|
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target-version = "py311"
|
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+
src = ["src", "tests"]
|
|
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|
+
|
|
149
|
+
[tool.ruff.lint]
|
|
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|
+
select = ["E", "F", "I", "UP", "B"]
|
|
151
|
+
|
|
152
|
+
[tool.ruff.lint.per-file-ignores]
|
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|
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# Miller indices are conventionally named h, k, l — `l` is unavoidable and clear
|
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|
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# in crystallographic context (E741 "ambiguous variable name").
|
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|
+
"src/quantized/calc/crystallography.py" = ["E741"]
|
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"src/quantized/calc/miller_bravais.py" = ["E741"]
|
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|
+
"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
|
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# 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
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+
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
|
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"perfguard: R7 bounded large-map regression guard, run in a dedicated non-blocking CI job",
|
|
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|
+
]
|
|
@@ -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 +1,257 @@
|
|
|
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
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67
|
+
from quantized.calc.peaks import find_peaks_robust
|
|
68
|
+
|
|
69
|
+
# ── Reporting ──────────────────────────────────────────────────────────────
|
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70
|
+
from quantized.calc.report import (
|
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71
|
+
ReportSheet,
|
|
72
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+
figure_block,
|
|
73
|
+
params_block,
|
|
74
|
+
section,
|
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75
|
+
source_ref,
|
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76
|
+
table_block,
|
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77
|
+
text_block,
|
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78
|
+
validate_report,
|
|
79
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+
)
|
|
80
|
+
from quantized.calc.report_emit import (
|
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81
|
+
from_anova,
|
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82
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+
from_batch_integrate,
|
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83
|
+
from_curve_fit,
|
|
84
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+
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 (
|
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91
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+
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
|
+
]
|