xdart

SSRL X-ray diffraction toolkit — one distribution, two import packages.

xdart (version 1.0.0) is the merged successor to the former ssrl_xrd_tools (the headless reduction + I/O library) and xdart (the real-time Qt GUI). It ships two import packages from one wheel:

• xrd_tools — the headless XRD reduction + I/O core. Imports no Qt / pyqtgraph; fully usable from scripts, Jupyter notebooks, and automated batch pipelines at the beamline or in the lab. Built on pyFAI for azimuthal integration with added support for grazing incidence, multi-geometry stitching, reciprocal-space mapping, peak/phase/strain fitting, and a streaming reduction spine.
• xdart — the PySide6 + pyqtgraph desktop GUI for real-time and batch analysis. A thin consumer of xrd_tools.

The two former repositories were merged with full git histories (git log --follow works across the boundary); see MIGRATION.md. The old ssrl_xrd_tools import name still works as a deprecation shim that re-exports the real xrd_tools modules — update imports to xrd_tools at your convenience.

Contents

• Install
• Headless quick start (xrd_tools)
• Library features
• Headless API guide
  • Basic integration
  • Unit conversion
  • Batch processing
  • Grazing incidence
  • Reciprocal space mapping
  • Reading processed scan files
  • Peak & phase fitting
• Intensity corrections
• The GUI (xdart)
  • Key capabilities
  • GUI quick start
  • Usage guide
  • Configuration & calibration
  • Troubleshooting
• Module architecture
• Development
• Contributing
• License
• Citation
• Acknowledgments
• Contact

Install

Quick install — pixi global (recommended)

pixi is a fast, self-contained package manager — no conda or Python needed first. Install pixi once (more install options):

# macOS / Linux
curl -fsSL https://pixi.sh/install.sh | sh

# Windows (PowerShell) — or: winget install prefix-dev.pixi
powershell -ExecutionPolicy Bypass -c "irm -useb https://pixi.sh/install.ps1 | iex"

Open a new terminal so ~/.pixi/bin is on your PATH, then one command installs xdart, puts it on your PATH, and adds a Start-menu / Applications shortcut — with the whole fast conda-forge I/O stack:

pixi global install -c https://prefix.dev/xrd-tools -c conda-forge xdart

Launch with xdart (or the shortcut). Upgrade with pixi global update xdart (or from the app: Help → Check for Updates…).

The conda package is published with the release tag. Until it is live on the channel, use the one-line installer script below (it needs nothing preinstalled — not even pixi).

One-line installer script (no conda or pixi needed)

Installs everything — Python, the fast HDF5/compression stack, and xdart — in one step, into its own folder, without touching any existing Python or conda setup.

# macOS / Linux
curl -fsSL https://raw.githubusercontent.com/v-thampy/xrd-tools/main/scripts/install_xdart.sh | bash

# Windows (PowerShell)
powershell -ExecutionPolicy Bypass -c "irm https://raw.githubusercontent.com/v-thampy/xrd-tools/main/scripts/install_xdart.ps1 | iex"

• Needs nothing preinstalled — no conda, no Python. It bootstraps a self-contained pixi workspace under ~/.local/share/xdart (%LOCALAPPDATA%\xdart on Windows) and never edits your shell config or an existing conda install.
• Fast by construction — it uses the conda-forge builds of the HDF5/compression stack (the fastest Eiger bitshuffle/LZ4 decode) plus xdart[gui] from PyPI, resolved in one solve with a lockfile. This is the same layering the manual conda steps below do — only assembled for you.
• Launch with xdart. Upgrade by re-running the same line.
• Extras: set XDART_EXTRAS before the command, e.g. XDART_EXTRAS="gui,fitting" curl -fsSL … | bash.
• If xdart launches an old version, run hash -r (or open a new terminal) — the installer prints the specifics when it detects a shadowing install.

Using conda / mamba

The classic path: a fresh conda environment with the conda-forge compiled I/O stack, plus xdart from PyPI. No conda yet? Install one first (pick either):

• Miniforge — recommended; conda-forge by default, smaller, ships mamba.
• Miniconda — Anaconda's minimal distribution.

On Windows, open the "Miniforge Prompt" / "Anaconda Prompt" the installer created; on macOS / Linux, open a regular terminal (the installer wires conda/mamba into your shell).

# 1. create + activate a fresh env (use `conda` in place of `mamba` if you prefer —
#    mamba is just the faster solver)
mamba create -n xrd python=3.13 -y
mamba activate xrd

# 2. the conda-forge fast I/O stack, then the xdart GUI from PyPI
mamba install -c conda-forge h5py hdf5plugin fabio hdf5 blosc c-blosc2 lz4-c
pip install "xdart[gui]"

then launch with xdart. (Already have an environment? Just run step 2 in it.)

Using pip / uv

Requires Python ≥ 3.11. xdart is a normal PyPI package and installs anywhere:

pip install "xdart[gui]"          # the xdart GUI + reduction core
uv tool install "xdart[gui]"      # isolated GUI install

then launch with xdart. Note the Eiger bitshuffle/LZ4 decode is measurably slower with the pure-pip HDF5 wheels than the conda-forge builds (see below), and lz4-compressed outputs need hdf5plugin (a base dep) to read outside xdart.

Headless core only (no Qt anywhere, import xrd_tools):

pip install xdart

Upgrading from the old xdart / ssrl_xrd_tools? Uninstall the legacy packages first so their entry points and shims don't shadow xdart:

pip uninstall -y xdart ssrl_xrd_tools

Then install xdart as above. See MIGRATION.md for the full import-name migration.

Headless / notebooks with pixi

For notebook analysis or batch scripts, a pixi workspace gives you the same fast stack plus a lockfile that makes the environment reproducible — a drop-in replacement for a per-project conda/mamba env. Existing conda envs keep working; this is an option, not a migration.

mkdir my-analysis && cd my-analysis
pixi init
pixi add python=3.13 h5py hdf5plugin fabio hdf5 blosc c-blosc2 lz4-c jupyterlab
pixi add --pypi "xdart[notebook,fitting]"
pixi run jupyter lab

• The env lives in ./.pixi/ next to the notebooks; commit pixi.toml + pixi.lock and anyone (including future-you) reproduces the exact env with one pixi install.
• Add [rsm] via conda where possible — pixi add xrayutilities (conda-forge) avoids the missing macOS-arm64 PyPI wheels.
• pixi run python script.py runs a headless batch script; pixi shell in the workspace is the equivalent of conda activate.

Shared beamline environment (VS Code). A pixi env is a normal prefix (<workspace>/.pixi/envs/default/bin/python), so the one-shared-env / many-user-directories pattern maps 1:1. Put one pixi workspace at a shared path (e.g. /shared/xrd-env/ — its pixi.toml, pixi.lock, and .pixi/); users open their own notebook folders in VS Code and select that env's bin/python as the interpreter/kernel (VS Code auto-discovers pixi envs; "Enter interpreter path" always works). Register it by name once so it appears in every kernel picker:

cd /shared/xrd-env && pixi run python -m ipykernel install --prefix /usr/local \
    --name xdart --display-name "XRD Tools (shared)"

Admins update the shared env with pixi update in that directory; the lockfile rebuilds it identically on a new machine (pixi install).

Extras

The base install is headless / scriptable (core, io, integrate, viz). Domain-specific features live behind PEP 621 extras so the dependency footprint stays modest for batch / pipeline / CI use:

Extras compose. [gui] already bundles [fitting] + [rsm] — the GUI surfaces Peak/Phase Fitting and the Grazing/GI/RSM workflow — so pip install "xdart[gui]" (and the conda package) give you the complete GUI with no missing-dependency prompts.

Tip — use uv if you have it. It is a drop-in pip replacement that is typically 10–100× faster on cold installs. With the scientific-stack dependency tree (pyFAI, h5py, silx, PySide6, …) that is often the gap between a fresh-env install finishing in a few seconds vs. several minutes. pip install uv (or brew install uv / winget install astral-sh.uv), then prefix the commands with uv .

Performance: install the HDF5 stack from conda-forge

Compressed detector data — Eiger _master.h5 files use bitshuffle+LZ4 — is decompressed by the native HDF5 filter libraries, and that read is a large part of processing time. The pure-pip h5py / hdf5plugin wheels bundle a generic (non-SIMD) filter build that decompresses Eiger frames noticeably slower (~1.7× on Apple Silicon in our tests, e.g. a 651-frame Int-1D scan 25 s → 19 s). For best performance, install the HDF5 stack from conda-forge rather than pip:

conda install -c conda-forge h5py hdf5plugin fabio hdf5 blosc c-blosc2 lz4-c

This only affects raw-frame read speed — pyFAI integration and the writer are unchanged. A pure-pip install works correctly, just slower on compressed detector data.

Output compression (lz4 default — reading .nxs outside xdart)

xdart writes the integrated 1D/2D stacks with lz4+shuffle by default (fast, hdf5plugin filter 32004; ~gzip-class size). Reading those .nxs files requires hdf5plugin — a base dependency, so any xdart environment reads them fine. To read them with stock h5py elsewhere (a collaborator's plain notebook, a third-party tool, long-term archival) either install hdf5plugin, or write portable files by setting the compression before launch:

XDART_INTEGRATED_COMPRESSION=gzip xdart   # gzip+shuffle — readable by any stock h5py
XDART_INTEGRATED_COMPRESSION=none xdart   # uncompressed

(Detector module gaps and decompressed values are identical either way; only the on-disk filter changes.)

Headless quick start (xrd_tools)

The canonical reduction path — the one the GUI itself drives — is the streaming reduction spine: choose a ReductionPlan, supply a Scan, point it at a sink.

from xrd_tools.reduction import (
    Integration1DPlan, Integration2DPlan, NexusSink,
    ReductionPlan, Scan, run_reduction,
)

plan = ReductionPlan(
    integration_1d=Integration1DPlan(npt=1000, unit="q_A^-1"),
    integration_2d=Integration2DPlan(npt_rad=1000, npt_azim=360),
)
scan = Scan("scan1", frames, integrator=ai)        # frames: list[ScanFrame]
run_reduction(plan, scan,
              sink=NexusSink("processed/scan1.nxs",
                             source_base="/path/to/project"))

The sink writes the complete, portable v2 record: integrated 1D/2D stacks, per-frame raw-source pointers (relative to the project root), thumbnails, scan metadata, and per-frame geometry. Reading back:

from xrd_tools.io import get_1d, get_raw_frame, open_scan, read_frame_view

scan = open_scan("processed/scan1.nxs")            # notebook sugar
q, intensity, sigma, unit, frames = get_1d("processed/scan1.nxs")
view = read_frame_view("processed/scan1.nxs", 0)   # one frame, display-ready
raw = get_raw_frame("processed/scan1.nxs", 0)      # resolves the source pointer

Library features

• 1D/2D azimuthal integration — fast azimuthal integration via pyFAI with full detector-geometry support.
• Grazing-incidence diffraction (GID) — specialized integration for surface-sensitive and thin-film measurements (pyFAI FiberIntegrator).
• Multi-geometry stitching — combine multiple detector angles into a seamless extended-Q 1D/2D pattern.
• Reciprocal-space mapping (RSM) — build 3D reciprocal-space volumes with HKL gridding ([rsm]).
• Streaming reduction spine — parallel pyFAI workers + a single writer thread, bounded in-flight memory, fail-loud finish() (a failed write raises, never silently succeeds).
• NeXus/HDF5 I/O — standards-compliant, schema-strict stacked v2 records; full NumPy/pandas object serialization via the HDF5 codec.
• Portable raw-source paths — Project-Folder mode stores raw pointers relative to the project root, so a processed dataset moves machines intact.
• SPEC file parsing — scan commands, geometries, counter data, metadata.
• Peak fitting — lmfit-based single- and multi-peak fitting with selectable backgrounds (linear, constant, Chebyshev, polynomial, SNIP) ([fitting]).
• Phase pattern fitting — multi-phase pseudo-Voigt fitting with pymatgen-derived peak positions and template intensities (PhaseFitter) ([fitting]).
• Strain analysis — sin²(ψ) method for biaxial stress/strain, with optional (E, ν) inputs for direct stress output ([fitting]).
• Batch processing — directory watching and automated pipeline execution.

Roadmap (not yet implemented): texture analysis (pole figures, ODF), Rietveld/LeBail refinement, automated phase matching against structure databases, additional standalone correction modules. The corresponding analysis/texture.py, analysis/refinement.py entries are placeholders reserved for these features. Likewise xrd_tools.gui.main is a reserved standalone-launcher entry point (raises NotImplementedError) — use xdart.

Headless API guide

All examples import from xrd_tools. The legacy ssrl_xrd_tools import name still resolves (deprecation shim) but is not recommended for new code.

Basic integration

integrate_1d / integrate_2d take a detector image and a configured pyFAI integrator (not a PONI directly — build the integrator from a PONI with poni_to_integrator).

from xrd_tools.io import read_image, write_nexus
from xrd_tools.integrate import load_poni, poni_to_integrator, integrate_1d

# Load calibration and build a pyFAI integrator
poni = load_poni("path/to/calibration.poni")
ai = poni_to_integrator(poni)

# Read a detector image
img = read_image("path/to/image.h5")

# Azimuthal integration -> IntegrationResult1D (.radial, .intensity, .sigma, .unit)
result_1d = integrate_1d(img, ai, npt=1000, unit="q_A^-1")

# Save to NeXus
write_nexus("output.h5", result_1d)

Unit conversion

Energy is passed as energy_keV. d-spacing helpers are q_to_d / d_to_q (there is no tth_to_dspacing — convert via tth_to_q then q_to_d).

from xrd_tools.transforms import tth_to_q, q_to_d, d_to_q

q = tth_to_q(two_theta, energy_keV=15.0)   # 2theta (deg) -> Q (A^-1)
d = q_to_d(q)                              # Q (A^-1) -> d-spacing (A)
q = d_to_q(d)                              # d-spacing (A) -> Q (A^-1)

Batch processing

from xrd_tools.integrate import process_series

# Process a sequence of scans with one configured integrator;
# each writes <output_dir>/<scan_stem>_processed.h5
outputs = process_series(
    scan_paths=["./raw_data/scan1", "./raw_data/scan2"],
    ai=ai,
    output_dir="./processed",
)

For directory-watched live ingestion see integrate.DirectoryWatcher.

Grazing incidence

GI integration uses a pyFAI FiberIntegrator, built from a PONI plus the grazing-incidence geometry, then integrated with an incident_angle.

from xrd_tools.integrate import create_fiber_integrator, integrate_gi_1d

fi = create_fiber_integrator(poni, incident_angle=0.2)   # degrees
result_gi = integrate_gi_1d(img, fi, unit="qoop_A^-1", incident_angle=0.2)

integrate_gi_2d, integrate_gi_polar_1d, and integrate_gi_exitangles_1d cover the 2D cake, polar, and exit-angle modes respectively.

Reciprocal space mapping

from xrd_tools.rsm import ExperimentConfig, RSMVolume

config = ExperimentConfig(...)     # crystal structure + Q-space geometry
volume = RSMVolume(...)            # build a 3D reciprocal-space grid
rsm_data = volume.to_hkl_grid()    # map to HKL

(ExperimentConfig / RSMVolume constructor signatures are illustrative — see xrd_tools.rsm for the current parameters. Requires the [rsm] extra.)

Reading processed scan files

Once a scan has been reduced (by xdart or the headless pipeline) the results live in a v2 NeXus .nxs file. The get_* convenience readers pull 1D / 2D patterns, thumbnails, and metadata back out in one line — no xarray knowledge required. A processed file is a scan; each reader takes a frame index (or None for all frames).

from xrd_tools.io import (
    get_frames, get_metadata, get_1d, get_2d, get_thumbnail, open_scan,
)

get_frames("scan.nxs")              # frame labels
meta = get_metadata("scan.nxs")     # sample, energy, wavelength, axes, motors
q, intensity, sigma, unit, frames = get_1d("scan.nxs")    # all frames
cake = get_2d("scan.nxs", 2)        # frame 2 — (chi, q) oriented

# object-style sugar
scan = open_scan("scan.nxs")
scan.frames, len(scan), scan.get_1d(2), scan.metadata

For per-frame, display-ready reconstruction (the reload half of the live≡batch≡reload equivalence spine) use read_frame_view / read_frame_views.

Peak & phase fitting

from xrd_tools.analysis.phase import PhaseModel
from xrd_tools.analysis.fitting.phase_fitting import PhaseFitter

# Build a phase from a CIF and compute its peaks
phase = PhaseModel.from_cif("Fe.cif", name="alpha-Fe")
phase.calculate_peaks(q_range=(1.0, 7.0))

# Fit a measured 1D pattern with one or more phases
fitter = PhaseFitter(q, intensity, background="snip")
fitter.add_phase(phase)
result = fitter.fit(fitter.build_params())

Structure-agnostic single-/multi-peak fitting lives under xrd_tools.analysis.fitting (lmfit-based, selectable backgrounds). Requires the [fitting] extra.

Intensity corrections

The value in each (q, χ) cake cell or RSM voxel is only physically meaningful once per-pixel intensity corrections are applied. They divide out instrumental/geometric factors so what remains is proportional to the sample's scattering. Two groups:

Detector / beam (apply to any integration):

• Solid angle. A flat-panel pixel far from the beam centre is farther away and viewed obliquely, so it subtends a smaller solid angle Ω (∝ cos³2θ) and collects fewer photons for the same scattered intensity. Dividing by Ω converts counts → intensity-per-solid-angle and boosts the high-angle pixels. (pyFAI applies this by default.)
• Polarization. Synchrotron light is ~linearly polarized; Thomson scattering is suppressed along the polarization direction, imprinting a 2θ- and azimuth-dependent modulation on the rings. Dividing by the polarization factor removes it. (Set the degree of polarization, ≈ 0.99 horizontal at most beamlines.)
• Lorentz, dark/flat/efficiency, air absorption. Standard powder/detector corrections; Lorentz is a geometric weighting usually folded into 1D integration.

Grazing incidence (gated to GI mode; built from xrayutilities optics, n = 1 − δ + iβ, critical angle αc = √2δ, with exit angle αf = arcsin(qz/k − sin αi)):

• Footprint / illuminated area. At grazing αi the beam spreads over a footprint ∝ 1/sin αi; for a sample larger than the beam the illuminated scattering volume grows with it, so measured intensity does too. The correction (× sin αi) normalizes it (a global scale at fixed αi; per-frame when αi is scanned).
• Refraction. The beam refracts at the surface (δ ~ 10⁻⁶); the true angles inside the film are αi′ = √(αi²−αc²), αf′ = √(αf²−αc²), which shift the apparent qz / ring positions near αc. Below αc the wave is evanescent.
• Penetration / absorption. Probed depth depends sharply on αi vs αc (nm below, µm above), and both the αi and αf paths are attenuated over the absorption length μ⁻¹. The correction accounts for the αi/αf-dependent path length, boosting strongly-absorbed grazing-exit pixels.
• Fresnel transmission / Vineyard (DWBA). |T(αi)|² and |T(αf)|² peak at αc — the bright Yoneda band. Measured intensity carries |T(αi)|²|T(αf)|²; dividing it out removes the Yoneda enhancement and recovers the true scattering.

Implemented as a per-pixel weight stack at the accumulator seam — solid-angle/polarization reuse pyFAI arrays, the GI stack uses xu.materials. Interactive demo with on/off toggles, an αi slider and a material selector: examples/notebooks/02_multigeometry_stitching.ipynb.

The GUI (xdart)

xdart

xdart is a pyFAI-based desktop GUI for real-time azimuthal integration and visualization of synchrotron X-ray diffraction data, built with PySide6 and pyqtgraph for high-performance interactive plotting. Live and batch acquisition stream through the same headless reduction spine (parallel pyFAI workers, single writer thread, fail-loud writes); the GUI reloads from the .nxs at end-of-batch.

Key capabilities

• Real-time 1D/2D azimuthal integration using pyFAI.
• Batch processing of image series with parallel multicore support.
• Grazing-incidence diffraction (GID) integration using pyFAI FiberIntegrator.
• Live monitoring of ongoing experiments with directory-watched file ingestion.
• NeXus/HDF5 data format with full metadata preservation; portable Project-Folder relative-path storage.
• Interactive 2D detector-image visualization with zoom, pan, and masking.
• Unit conversion between Q (Å⁻¹) and 2θ (°) with wavelength awareness.
• Background subtraction (single file, series average, or directory-matched).
• Masking tools for bad pixels, beamstop shadows, and detector edges.
• Calibration management via PONI files with visual feedback.
• Raw-image preview thumbnails for quick file browsing.
• Automatic metadata discovery — the Meta Type selector defaults to auto: per-image sidecar metadata (.txt, .pdi, QXRD-style image.tif.metadata, and other structured name=value sidecars) is found and parsed automatically; choose none to disable or spec for SPEC files.
• Overlay / Waterfall comparison across scans — overlay 1D patterns and slice cuts from multiple frames, and pin the current slice cut (Cmd+P) to keep it on the plot for comparison; the overlay survives compatible scan boundaries, so cuts from successive scans (e.g. a chi-texture series) can be compared directly.

GUI quick start

xdart          # launch the GUI

Or from Python:

from xdart.xdart_main import main
main()

Basic workflow:

1. Launch xdart and wait for the main window to open.
2. Set calibration: browse and select your PONI calibration file in the right panel.
3. Select data: choose an image file or directory containing images.
4. Choose processing mode: Batch 1D, Live 1D, Batch 2D, Live 2D, or Viewer.
5. Configure parameters (optional): background subtraction, masking, or advanced integration options.
6. Click Start: processing begins; monitor progress and view results in real time.

Usage guide

Batch mode (Batch 1D, Batch 2D)

Process all frames in a selected image file or directory at once. Ideal for complete datasets acquired in a single experiment.

1. Select your PONI file.
2. Select your image file or directory.
3. Choose "Batch 1D" or "Batch 2D" from the mode dropdown.
4. Adjust processing parameters as needed.
5. Click Start.

Results are saved as NeXus HDF5 files (.nxs) in the output directory. Batch mode is a performance switch: it runs silently (no per-frame display refresh), then the GUI reloads from the .nxs at end-of-batch.

Append vs Replace

The write-mode toggle (Cmd+Shift+A) controls whether a run appends new frames to the existing processed .nxs or replaces it. Re-running Append on an already-processed scan is near-instant: frames already in the output are skipped without re-reading the raw data. If the current processing configuration no longer matches the existing scan (e.g. you switched Standard <-> Grazing), Run shows a Replace existing integration? dialog — click Yes to switch to Replace and re-process all frames under the new configuration, or No to leave the existing scan untouched (the run does not start).

Live mode (Live 1D, Live 2D)

Monitor a directory for new image files and integrate them as they arrive — real-time feedback during an active beamline experiment.

1. Set the PONI file and image directory.
2. Choose "Live 1D" or "Live 2D".
3. Click Start.
4. xdart watches the directory and processes new files automatically.

Live and Batch are pure mode toggles; the single Start button morphs green → orange (Pause / Resume).

Keyboard shortcuts

All shortcuts are also discoverable in the File and Run menus (Cmd on macOS, Ctrl on Linux/Windows):

• Cmd+R — Run / Pause / Resume the current processing run.
• Cmd+Shift+C — Stop the run.
• Cmd+Shift+A — toggle the write mode between Append and Replace.
• Cmd+P — pin the current slice cut (adds it to the Overlay).
• Cmd+O / Cmd+S — load / save the xdart settings (Config).

Viewer mode

Browse and display previously saved NeXus files without re-integrating.

Integration axes and units

The 1D integration panel's axis dropdown offers:

• Q (Å⁻¹): scattering-vector magnitude; independent of wavelength.
• 2θ (°): scattering angle; depends on the wavelength in your PONI file.

The 2D integration panel offers:

• Q-χ: radial-azimuthal in reciprocal space.
• 2θ-χ: radial-azimuthal in angle space.

Unit conversion respects your calibration file's wavelength automatically.

Grazing-incidence diffraction (GID)

For surface-sensitive measurements, xdart supports grazing-incidence geometry using pyFAI's FiberIntegrator:

1. In the Grazing Incidence section of the parameter tree, enable GI mode.
2. Specify the incident angle and sample-normal direction (if using advanced geometry).
3. The integrator panel switches to GI-specific modes:
   • 1D modes: Qip (in-plane), Qoop (out-of-plane), Q-total.
   • 2D modes: Qip-Qoop, Q-χ.
4. Process as normal; output reflects the rotated reciprocal-space axes.

Advanced integration settings

Click "Advanced..." next to the processing mode dropdown for detailed pyFAI parameters:

• Solid-angle correction: account for detector solid-angle variations.
• Dummy values: mark pixels to ignore in integration.
• Polarization factor: apply polarization correction for synchrotron radiation.
• Integration method: choose the algorithm (e.g. histogram, csr, full-split).
• Radial range: manually clip the Q or 2θ range (overrides auto-detection).
• Azimuthal range: select only certain χ sectors.

Auto Mask Saturated (the "Auto" toggle in the pixel-rejection row, default ON) is the authoritative toggle for saturated-pixel masking, applied identically across live, batch, and reintegrate. ON masks negatives, the uint32 dead/hot sentinel (Eiger), and the integer-dtype saturation ceiling — but the ceiling mask only fires when a whole block of the frame (>=1e-4 of pixels) sits at the ceiling, so a handful of legitimately saturated strong Bragg pixels are kept. OFF masks nothing — the raw frame, including the uint32-max sentinel, passes straight through to the integration.

Background subtraction

Configure in the Background section of the parameter tree:

• No background: raw data only.
• Single file: subtract a single dark image.
• Series average: average all images in a background directory, then subtract.
• Directory-matched: match each sample image to a background image by filename pattern.

Background frames are integrated with the same parameters as sample frames for consistency.

Calibration and masking

The integrator panel includes Calibrate and Make Mask buttons:

• Calibrate launches the pyFAI-calib2 module for interactive detector calibration. Use a calibration standard (e.g. LaB6, CeO2) to refine detector geometry and generate a PONI file.
• Make Mask launches the pyFAI mask-drawing tool to interactively draw regions on a detector image and create/edit a bad-pixel mask.

Additional masking options in the parameter tree:

• Preset masks: load a mask file from disk.
• Threshold masking: automatically mask pixels above/below intensity thresholds.
• Detector masks: apply detector-specific dead-pixel maps.

Masks are saved with your results in the NeXus file for reproducibility.

Data export and saving

• Automatic export: processed 1D/2D data is saved as NeXus HDF5 (.nxs) during batch processing.
• Manual export: use the Save button in the display area to export the currently displayed pattern.
• Metadata: all integration parameters, calibration info, and masking are stored in the HDF5 structure.

Configuration & calibration

PONI files

xdart uses pyFAI PONI (PyFAI Object Containing Necessary Information) files for detector calibration. A PONI file contains:

• detector geometry (pixel size, shape, name),
• incident-beam center location,
• sample-to-detector distance,
• wavelength,
• detector rotation (if any).

Generate a PONI file with the Calibrate button in xdart's integrator panel (which launches pyFAI-calib2), or from the command line:

pyFAI-calib2

Refer to the pyFAI documentation for detailed calibration procedures.

Troubleshooting

pyFAI installation fails on macOS/Windows: Install via conda instead of pip; conda packages include pre-built binaries.

conda install -c conda-forge pyfai

GUI doesn't appear or crashes on startup: Check that PySide6 is installed and your Qt plugins are accessible:

python -c "from PySide6 import QtWidgets; print('PySide6 OK')"

Slow integration or freezing: Ensure multicore processing is enabled, and reduce the radial resolution if working with very large detectors.

PONI file not recognized: Verify the PONI file is text-based key=value pairs and that paths are absolute or relative to the working directory.

Re-Integrate memory use (sizing a low-RAM machine): The 2D display/staging window is RAM-aware: xdart keeps up to clamp(0.25 x total_RAM / frame_size, 16, 64) frames of heavy data in memory (64 on a large-RAM machine; 16 on a small one), logged at run start as heavy window: N frames (...). Set XDART_HEAVY_WINDOW=<n> (8-128) to pin it. A Re-Integrate pass adds a transient raw-frame peak of about 2 x (cores) x ~18 MB, bounded by worker cores, not scan length; on a low-RAM machine lower the core count and/or set a smaller XDART_HEAVY_WINDOW.

Environment variables: XDART_FLUSH_MS (default 150, floor 110) controls the heavy image-update quantum during live runs; XDART_LIST_MS (default 60) controls the fast frame-list/cursor refresh; XDART_PERF=1 logs per-flush display-pipeline timings; XDART_HEAVY_WINDOW=<n> (8-128) pins the RAM-aware in-memory heavy-frame window.

Module architecture

One distribution, two import packages under src/. Anything that does not need Qt belongs in xrd_tools ("keep xdart thin").

xrd_tools — headless core (no Qt)

• core/ — pure, import-light data contracts (no Qt/h5py/fabio/pyFAI at import). containers (PONI, IntegrationResult1D/2D), frame_view (Axis, TwoDKind, FrameView, the GI-kind classifier), scan (ScanFrame / Scan / FrameSource — the reduction-input contracts), filters, geometry/, metadata, hdf5 (universal NumPy/pandas/Python codec, lazily re-exported), provenance, config.
• io/ — persistence + readers. schema.py (schema-as-code), nexus.py (stacked v2 writer/reader + strict validators), nexus_record.py (per-frame record primitives + thumbnails), read.py (get_1d/2d/thumbnail/metadata, get_raw_frame, open_scan / ProcessedScan, portable-path resolution), frame_view.py (read_frame_view / read_frame_views), image.py, image_source.py, spec.py, metadata.py, nexus_inspect.py, export.py, tiled.py.
• sources/ — source-readiness and capability contracts, including describe_source_readiness, shared by headless callers and xdart run gating.
• reduction/ — the streaming spine. ReductionSession (parallel workers
  • single writer thread, bounded in-flight, fail-loud finish()), run_reduction, sinks (NexusSink, XYESink, MemorySink, CompositeSink), GI freeze policies, FlushPolicy.
• session/ — headless session/display contracts: readiness, display decision logic, frame records, publication projections, and shared staging budgets used by the GUI.
• integrate/ — pyFAI integration + GI (integrate_1d/2d, create_fiber_integrator, integrate_gi_*, stitch_1d/2d, calibration: load_poni / poni_to_integrator / poni_to_fiber_integrator), batch (process_series, DirectoryWatcher).
• transforms/ — unit conversions (tth_to_q, q_to_tth, q_to_d, d_to_q, energy_to_wavelength) and angular calculations.
• rsm/ — reciprocal-space mapping (ExperimentConfig, RSMVolume, HKL gridding, VTK export).
• analysis/ — fitting (lmfit peak + PhaseFitter phase fitting, backgrounds incl. SNIP), phase (PhaseModel over pymatgen), strain (sin²ψ).
• corrections/ — intensity-correction modules (see above).
• viz/ — matplotlib/plotly headless plotting (no Qt).
• gui/ — Jupyter-widget viewers for notebooks (powder_1d_viewer, powder_2d_viewer, rsm_viewer, napari_viewer). gui.main is a reserved entry point only — it raises NotImplementedError; the desktop GUI is xdart.

xdart — Qt GUI (thin consumer)

• xdart_main.py — thin Qt-probing entry (the xdart console script; xdart.xdart_main:main).
• modules/ — reduction.py (the LiveScan→core adapter), frame_publication.py (the Qt-free GUI envelope: FramePublication, PublicationStore, validate_publication), ewald/ (LiveScan / LiveFrame, the GUI NeXus writer).
• gui/tabs/static_scan/ — the display layer: a pure, Qt-free decision core (display_logic.py) feeds a thin generation-stamped renderer (display_frame_widget.py) via one controller per mode (display_controllers.py). Viewer controllers resolve files through the headless xrd_tools.io APIs — xdart never opens HDF5 to guess.

Layer map: docs/ARCHITECTURE.md.

Development

git clone https://github.com/v-thampy/xrd-tools.git && cd xrd-tools
python -m venv .venv && . .venv/bin/activate
pip install -e ".[gui,dev,fitting,rsm]"

pytest tests/core                              # headless core suite
QT_QPA_PLATFORM=offscreen pytest tests/xdart   # GUI suite, offscreen
pytest -m display_logic                        # pure display-logic subset
pytest -m "not slow"                           # skip full-size detector cases

Contributing

Contributions are welcome. Fork the repository, create a feature branch (git checkout -b my-feature), make your changes with tests, and submit a pull request with a clear description. For bug reports or feature requests, open an issue on the GitHub repository.

License

First-party code is released under the MIT License (see LICENSE); code inherited from ssrl_xrd_tools is BSD-3-Clause (see licenses/LICENSE-ssrl_xrd_tools). SPDX: MIT AND BSD-3-Clause.

Citation

If you use xdart (xrd_tools / xdart) in your research, please cite:

xdart: SSRL X-ray diffraction toolkit (headless reduction core + xdart GUI)
https://github.com/v-thampy/xrd-tools

(Formal publication citation coming soon.)

Acknowledgments

Developed at the Stanford Synchrotron Radiation Lightsource (SSRL), SLAC National Accelerator Laboratory. The project builds on the excellent pyFAI library and benefits from the broader scientific Python ecosystem including NumPy, SciPy, lmfit, xrayutilities, and pymatgen. Grateful thanks to the pyFAI community and to all collaborators and users who provide feedback and improvements.

Contact

For questions, feedback, or collaboration inquiries:

Vivek Thampy — vthampy@stanford.edu