Glassure
Python and standalone Rust APIs for analysis of total X-ray diffraction data. It performs background subtraction, Fourier transform and optimization of experimental data.
Warning, the upgrade from version 1.4.5 to 2.0.0 has removed the GUI - which came with glassure. A new WebGUI based on the version 2 API is available under glassure.vercel.app.
Documentation
The documentation can be found here. For the source Rust implementation, see Using Glassure from Rust.
Changelog
The changelog can be found here.
Maintainer
Clemens Prescher (clemens.prescher@gmail.com)
Requirements
- Python 3.10+
- NumPy and Pydantic; the Rust numerical engine is bundled in Glassure 3
It is known to run on Windows, Mac OS X and Linux.
Installation
The Glassure package can be installed into your existing python distribution using pypi via:
python -m pip install glassure
Glassure 3.0.0 includes the Rust numerical core. Its standard installation requires only
NumPy and Pydantic. Matching wheels need no Rust compiler; source builds require
Rust 1.93 or newer. Install glassure[legacy] for the independent Python backend,
pandas tables, lmfit parameter objects and SciPy spline interfaces. See the
Glassure 3 migration guide and
Python release guide.
Quick Start
Check out the examples directory for complete working examples:
1. Quick Start ⭐
from glassure.pattern import Pattern
from glassure.calc import create_calculate_pdf_configs, calculate_pdf
# Load your data
data = Pattern.from_file("sample.xy")
bkg = Pattern.from_file("background.xy")
# Create configs with defaults (including high-Q fit normalization)
data_config, calculation_config = create_calculate_pdf_configs(
data=data,
composition="SiO2", # or {"Si": 1, "O": 2}
density=2.2, # g/cm³
bkg=bkg,
)
# Calculate PDF
result = calculate_pdf(data_config, calculation_config)
# Access results: S(Q), F(r), g(r)
result.sq.save("sq.xy")
result.fr.save("fr.xy")
result.gr.save("gr.xy")
2. Configuration System (For production)
For more control, use the configuration system with SampleConfig, TransformConfig, and CalculationConfig.
3. Raw Functions (For research/debugging)
For maximum control, use the low-level functions directly.
See the examples directory for complete, documented examples of all three approaches.
Example Datasets
The repository includes test datasets in tests/data/:
SiO2.xy- SiO2 (silica) X-ray scattering patternSiO2_bkg.xy- Background pattern
Use these with the example scripts to get started!
Rust backend
A standalone Rust numerical core, command-line application and NumPy-native
Python adapter are available in the Rust backend guide.
The core runs without Python and also compiles to WebAssembly. The existing
Python imports and configuration objects remain available. Numerical functions
default to auto: Rust from the bundled extension, with the Python reference
backend available through glassure[legacy]. Use backend="python" or backend="rust" per call, or select a mode
for a block with glassure.use_backend(...). See the
backend selection guide for examples and coverage.
1 maintainer
Metadata
1 maintainer
Release files for glassure 3.0.0
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| glassure-3.0.0.tar.gz | 1.8 MB | With provenance | Details |
Built distributions (wheels)
Total release size: 28.1 MB
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