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Glassure 3.0.0

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@CPrescher CPrescher released this 20 Oct 10:52
3.0.0
6c28c3d

Glassure 3.0.0 is the stable release of the Python API with its bundled Rust numerical core. It promotes the tested 3.0.0rc1 implementation without numerical or API changes.

  • Only NumPy and Pydantic are required direct Python dependencies.
  • The Rust backend is included and selected by default. Existing Python imports, Pattern arrays, configurations and result objects remain available.
  • Install the optional legacy extra for the Python reference backend, lmfit Parameters, pandas scattering tables and SciPy transfer-function splines.
  • Wheels support Python 3.10–3.13 on Linux x86-64, Windows x86-64 and macOS Intel/Apple Silicon. Matching wheels need no compiler. Source builds require Rust 1.93+ and a platform C linker.
  • Native density fitting includes conditional fit standard errors. They do not account for all experimental or model uncertainty.
  • Corrected Gaussian pair weighting/concentration and polynomial S(Q) optimization also apply to the Python reference backend; affected results can differ from Glassure 2.

Glassure 3.0.0 is published on PyPI. Install or upgrade:

python -m pip install --upgrade glassure
# Optional legacy interfaces:
python -m pip install --upgrade 'glassure[legacy]'

Both installations use Rust by default. Select backend="python" explicitly for reference calculations.

See Migrating to Glassure 3 and the changelog for compatibility details.

Release commit: 6c28c3d249412de8ec398e82a6f85965126badc1.
Prepublication validation: Python distribution matrix, Rust checks. The release workflow repeats all gates before uploading the tested distributions to PyPI.

Publication verification: the release workflow completed all 24 validation gates and the PyPI upload successfully. One Intel runner Rust-download DNS failure was resolved by retrying that job without changing the release sources. PyPI contains 16 wheels and one source archive.

Fresh, unpinned Python 3.13 installations from PyPI on macOS Apple Silicon selected stable 3.0.0. The minimal installation passed the native workflow test with no legacy dependencies installed. The legacy installation passed all 555 tests under each backend, plus explicit checks for lmfit Parameters, pandas tables, SciPy spline methods and the xraylib binding. Downloaded wheel hashes matched PyPI metadata. Cross-platform wheels and the source rebuild were tested by the release workflow before upload. Both main and develop point to the tested release commit.

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