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autoSAXS 3.7.0

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@MikhailLifar MikhailLifar released this 15 Oct 13:09
v3.7.0
e3d6f46

autoSAXS 3.7.0 — release notes

Tag tip: 99c3bbb57cbcf00e97c5908151a95edb93b84c63 (main)
Previous PyPI: 3.0.0
Status: conference release — published as 3.7.0 (prepared earlier as 3.6.1; that version was never uploaded to PyPI; remote tag v3.6.1 removed).

Known debt (authorized, not a blocker): real-data light gate failures on mono/poly pipeline validation; skills suite green (95).

Highlights since PyPI 3.0.0

Skills / CLI

  • process_polydisperse meta-skill (Guinier → fit_sizes → optional MIXTURE Confirm)

  • process-full / YAML-driven TIFF→report entry (process-directory)

  • Shannon×α AutoGNOM shape scores for fit_distances / fit_sizes

  • Classical Shannon Guinier score as fit_guinier default

  • New skills: calc_profile (CRYSOL) and model_lc (NNLS)

  • DatPathExpression bare-directory unwrap fix

Liveview

  • Modeling Confirm protocol (Auto/busy, no double-run; context flush before Confirm)

  • Sample history + analysis arming persistence

  • Profile SSOT: I(q)/Adjust bound to owned sub_*.dat

  • GNOM Adjust / mono analysis identity alignment; Shannon s_max / safer default q_max

  • MIXTURE advanced viewer (BIC_χ² / ΔI; left-select / right-open chrome)

  • Poly passport + D(R) layout; FAILED passport as Metric/Value table

  • Appearance font size (Settings) with live preview; copyable tables

  • Process resume + Ctrl+X / Ctrl+P Auto/Manual shortcuts; F11 fullscreen viewers

  • Calibration: DatCurveViewer + theoretical peak overlay; Fit2D beam centers

  • Shape: session-owned n_runs; 3D path checks after os_open extract

Install / packaging

  • Linux installer UX (fewer clicks, full option lists)

  • Standalone installer ZIPs (Windows + Linux) via scripts/pack_installers.sh

  • Regenerated skills docs / conference user-facing help @ tip

Install

pip install autosaxs==3.7.0
# or from GitHub tag once published:
pip install "autosaxs @ git+https://github.com/MikhailLifar/autoSAXS.git@v3.7.0"

Installer ZIPs (GH release assets): autoSAXS-installer-linux.zip, autoSAXS-installer-windows.zip.

After install: autosaxs doctor, autosaxs --help.

Artifacts (lab build)

Path | Role -- | -- /home/mikl/KurchatovCoop/autosaxs/dist/autosaxs-3.7.0-py3-none-any.whl | wheel /home/mikl/KurchatovCoop/autosaxs/dist/autosaxs-3.7.0.tar.gz | sdist /home/mikl/KurchatovCoop/autosaxs/dist/autoSAXS-installer-linux.zip | GH asset /home/mikl/KurchatovCoop/autosaxs/dist/autoSAXS-installer-windows.zip | GH asset

python -m twine check on 3.7.0 dist: PASSED.

Assets 6
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