autoSAXS 3.7.0

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.

First release - autosaxs version 3.1.0

What's new?

First release of autoSAXS package.
Windows and Linux installers introduced, allowing autoSAXS installation into a fresh conda environment through GUI interface.