dioptas-batch-gui 0.5.0

GUI app for automated batch processing of Lambda detector data with Dioptas

Dioptas Batch Processor GUI

Standalone GUI for automated batch processing of Lambda detector diffraction files using Dioptas.

Features

• Folder watch mode for automatic processing of incoming .nxs / .h5 files
• Manual batch mode for selected files
• CHI export (1D integration)
• NPY export (2D cake arrays: intensity, two-theta, azimuth)
• Optional mask support
• Background processing thread to keep GUI responsive

Project Structure

dioptas_batch_gui/
├── dioptas_batch_gui/
│   ├── __init__.py
│   ├── __main__.py
│   ├── version.py
│   ├── gui.py
│   ├── batch_processor.py
│   └── file_watcher.py
├── dbg/
│   ├── __init__.py
│   └── __main__.py
├── check_dependencies.py
├── pyproject.toml
├── requirements.txt
├── LICENSE
├── CHANGELOG.md
├── CONTRIBUTING.md
└── SECURITY.md

Requirements

• Python 3.10+
• conda (recommended for environment management)

Installation (Recommended)

Set up in this order:

1. Create and activate a conda environment named dioptas.

conda create -n dioptas python=3.10 -y

conda activate dioptas

2. Install Dioptas first inside that environment.

pip install dioptas

3. Install this package.

pip install dioptas-batch-gui

Update to the latest PyPI release

pip install --upgrade dioptas-batch-gui

Force reinstall from PyPI

pip install --upgrade --force-reinstall dioptas-batch-gui

Verify Dependencies

python check_dependencies.py

Usage

Installed CLI commands (work from any directory once your environment is active in terminal or console):

After:

conda activate dioptas

dbg

Compatibility aliases:

dbgui
dioptas_batch_gui
dioptas-batch-gui

For a local checkout, you can also launch the app directly:

python -m dbg

or:

python -m dioptas_batch_gui

Basic Workflow

1. Set Watch Directory or switch to Batch Mode and select files manually.
2. Choose the output mode:
   • Auto uses <source folder>/processed-YYYY-MM-DD.
   • Existing directory writes missing products into a selected processed output folder.
3. Select the Calibration File (.poni).
4. Optionally select a Mask File.
5. Configure integration points and azimuth bins.
6. Choose the export options you want.
7. Click Start Watching for automatic mode or Process for manual batch mode.
8. Click Stop Watching when finished with auto-processing.

Output

For each processed dataset, the app exports:

• <base_name>.chi
• <base_name>-param/<base_name>.int.cake.npy
• <base_name>-param/<base_name>.tth.cake.npy
• <base_name>-param/<base_name>.azi.cake.npy
• <base_name>-param/<base_name>.metadata.v1.json

For HDF5/NXS files containing multiple snapshot images, outputs use a one-based snapshot suffix in the output stem and parameter directory name. When the input stem ends in a numeric scan/index segment, the snapshot suffix is inserted before that final segment:

• xxx_map_1_0001.h5 snapshot 1: xxx_map_1_001_0001.chi
• xxx_map_1_0001.h5 snapshot 2: xxx_map_1_002_0001.chi
• xxx_map_1_001_0001-param/xxx_map_1_001_0001.int.cake.npy

Output layout:

output_directory/
├── <base_name>.chi
└── <base_name>-param/
    ├── <base_name>.int.cake.npy
    ├── <base_name>.tth.cake.npy
    ├── <base_name>.azi.cake.npy
    ├── <base_name>.metadata.v1.json
    └── <calibration>.poni

If the selected output directory already exists, the app inspects the existing products and writes only missing outputs when overwrite is disabled. Existing CHI/XY/DAT/NPY products are left untouched. Missing HDF5 metadata exports are added under the corresponding *-param folder. If an older metadata JSON file is structurally compatible, missing top-level sections are added conservatively; if compatibility is uncertain, a versioned metadata JSON file is written instead of replacing the old file.

The metadata JSON uses schema_version: "1.0" and recursively records HDF5 file attributes, groups, datasets, dataset attributes, group attributes, NX_class values, source paths, provenance, and a small canonical index for common coordinates and detector/instrument/scan paths. Large datasets are described by shape and dtype rather than duplicated inline.

License

GPL-3.0-only. See LICENSE.