brixta-cement-xrd

brixta-cement-xrd is the BRIXTA Cement adapter for an external GSAS-II installation.

The package does not redistribute GSAS-II, GSAS-II native binaries, CIF reference data, instrument parameter files, or refinement recipes. Those remain external scientific/runtime assets.

Scope of 0.1.0

Version 0.1.0 establishes the integration boundary:

  • discover GSAS-II through BRIXTA_GSASII_PATH;
  • import the GSAS-II scripting runtime;
  • verify the compiled pyspg and pypowder binary modules are available;
  • expose structured engine/runtime metadata;
  • provide a brixta-xrd doctor diagnostic command.

It does not yet run cement Rietveld refinements or calculate phase mass fractions. Those workflows will be added after the engine boundary is stable and validated against real cement/clinker XRD inputs.

Runtime layout

A typical local layout is:

~/brixta-engines/
├── GSASII/
└── GSASII-bin/
    └── mac_arm_p3.13_n2.2/

Point BRIXTA to the directory that contains GSASII/:

export BRIXTA_GSASII_PATH="$HOME/brixta-engines"

The adapter also accepts the GSASII/ directory itself and normalizes it to its parent installation root.

Install

python -m pip install brixta-cement-xrd

GSAS-II must be installed separately using the upstream project and an appropriate binary bundle for the host platform, Python version, and NumPy version.

Check the engine

brixta-xrd doctor

Or from Python:

from brixta_cement_xrd import Gsas2Engine

engine = Gsas2Engine()

print(engine.available())
print(engine.info())

A successful EngineInfo contains the engine name, GSAS-II version, BRIXTA adapter version, source path, binary path, Python version, and NumPy version.

Explicit path

from brixta_cement_xrd import Gsas2Engine

engine = Gsas2Engine("~/brixta-engines")
info = engine.require_available()

Ownership boundary

GSAS-II owns diffraction/crystallographic computation. BRIXTA owns the integration contract, cement workflow orchestration, validation, normalized results, provenance, and downstream Cement Twin integration.

GSAS-II and its assets are governed by their own upstream terms. This package does not relicense or redistribute them.

Project links

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GitHub Statistics

Data verified by PyPI on Aug 11, 2026
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License expression

MIT
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Requires

Python >=3.11

Provides Extra

dev

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