quantized-lab 0.8.1

Plot, analyze, and publish lab data - magnetometry, XRD, reflectometry - with OriginPro file interop, golden-verified analysis, and reproducible pipelines.

quantized

Plot, analyze, and publish lab data — magnetometry, X-ray/neutron diffraction & reflectometry, transport — in one fast, reproducible app.

A clean-architecture Python (FastAPI) + React application, born as a port of the quantized_matlab scientific toolbox and grown into a full OriginPro-class daily driver. Backend math is golden-verified against the MATLAB original; the GUI is a ground-up revamp.

Install: pip install quantized-lab → run qz (the PyPI name is quantized-lab; the package you import and the commands you run are plain quantized / qz)

What it does

Import instrument data — Quantum Design VSM/PPMS/MPMS, Lake Shore VSM, PANalytical XRDML (1-D scans and 2-D reciprocal-space maps with Q-space), Rigaku, NCNR reflectometry/PNR, refl1d, SIMS, generic CSV/Excel — with content sniffing for ambiguous extensions, drag-drop, paste, guided import wizard, and one-click re-import when the source file changes.

Read and write OriginPro files — native, clean-room .opj/.opju readers recover workbooks, figures (with styles, legends, annotations), and notes; the .opj writer produces projects real Origin loads; plus Origin-ASCII + .ogs scripts, .otp template import, and an optional Windows COM "Send to Origin" bridge.

Explore interactively — an Origin-style pointer tool (drag, resize, and pin plot text; draggable legends), multi-window MDI with linked zoom/cursor groups, a ctrl-click panel builder (side-by-side / grid / overlay with automatic dual-Y by unit family), linked row selection and masking across every view, worksheet with formulas and filters, and app-wide undo/redo.

Analyze with domain depth — 29+ fit models plus a no-eval custom equation builder, AICc model scanning, global/batch/ODR fits, an optional bumps engine with DREAM posterior sampling; a Peak Analyzer wizard; baselines from ALS to Shirley to interactive anchor points; Parratt reflectivity; RSM strain analysis; Williamson-Hall, FFT film thickness, and reflectivity-FFT reductions; hysteresis, relaxation, and a full statistics suite.

Publish — vector PDF/SVG export (server-rendered matplotlib) that matches the screen: rich-text labels (µ₀H, Å⁻¹, χ″…), journal size presets (APS/Nature/thesis…), per-series styles, fills, color-mapped scatter, engineering/scientific tick formats, and a multi-panel figure composer for Fig. 1(a)–(d)-style pages.

Stay reproducible — every correction is a replayable pipeline step with a recalculation DAG, a macro recorder emits runnable scripts, workspaces save to a single .dwk file, and everything is scriptable through the HTTP API and a plugin system.

DiraCulator — the built-in materials calculators (units, X-ray/neutron, crystallography, SLD, semiconductors, superconductors, magnetism, optics, vacuum, and more) also launch standalone: diraculator (or qz --calc), with its own Start Menu entry in the Windows installer.

Scope

Magnetometry / XRD / reflectometry / lab-data analysis. Electron-microscopy tooling (EELS/EDS, imaging) is out of scope and lives in the separate fermiviewer project.

Run it

Method	Command	Notes
pipx (recommended)	pipx install quantized-lab && qz	isolated env, qz on PATH, no dev tools needed
uv tool	uv tool install quantized-lab && qz	same idea, via uv
pip	pip install quantized-lab && qz	into whatever env is active
Native installer	download from Releases	Windows .exe (NSIS, auto-updates), macOS .dmg, Linux .deb — no Python required
From source	see below	for development

Once installed, qz serves the app at http://127.0.0.1:8000 and opens a browser tab. An empty library shows a "Drop files here, or use ⊞ to import / ✚ for a demo" hint — click ✚ for an instant synthetic dataset, so a fresh install has something to plot within seconds.

From source — double-click a launcher (builds the UI + installs deps on first run, then opens the app in your browser):

• Windows: double-click run.cmd
• macOS: double-click run.command (first time: right-click → Open)

Or one command (after uv + Node.js are installed):

# first time only: build the UI bundle the app serves
cd frontend && npm install && npm run build && cd ..

uv run qz                 # serve on :8000 and open a browser tab
uv run qz --port 9000     # different port
uv run qz --no-browser    # headless (don't open a tab; never auto-exits)
uv run qz --desktop       # native window (needs: pip install quantized-lab[desktop])
uv run qz --dev           # contributor mode: Vite HMR + reloading backend
uv run diraculator        # the materials calculators, standalone

The default mode behaves like an app: closing the last browser tab shuts the server down (a page refresh doesn't). Set QZ_AUTO_SHUTDOWN=0 to opt out, use --no-browser for a persistent/headless server, or stop any mode with Ctrl+C in its window. A busy port falls back to a free one automatically, so the app and a standalone DiraCulator coexist.

Building your own wheel/sdist? Build the frontend first — cd frontend && npm ci && npm run build — before uv build, or the wheel ships without a UI.

Documentation

• Wiki — installation, getting started, feature guides, Origin interop
• Releases — installers + changelogs
• RELEASE.md — how releases are built and published
• In-app: ⌘K command palette, Help ▸ Keyboard shortcuts, and Help ▸ Text formatting for the rich-text label syntax

Architecture (for contributors)

Pure io/ + calc/ libraries (data in → results out, no web imports), thin FastAPI routes/, a 500-line per-module ceiling, ~400-line React component ceiling, and golden tests that freeze MATLAB outputs as the parity oracle — enforced by tests, not convention. See CLAUDE.md.

uv sync --group dev          # backend deps
uv run pytest                # backend tests (+ `-m golden` for MATLAB parity)
uv run ruff check src tests && uv run mypy src
cd frontend && npm test && npm run build

License: Apache-2.0.