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Model test continuation - #130

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kewh5868 merged 6 commits into
mainfrom
model-test-continuation
Jun 9, 2026
Merged

Model test continuation#130
kewh5868 merged 6 commits into
mainfrom
model-test-continuation

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@kewh5868 kewh5868 commented Jun 9, 2026

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Summary

  • Expanded Bond Analysis outputs and controls, including dihedral/coordination workflows, richer statistics, plotting/export updates, and UI/CLI coverage.
  • Improved Cluster Dynamics startup/project behavior, plotting/export workflows, prediction history handling, and related docs/tests.
  • Added SAXS project tooling plus EXAFS GDS mapping workflows, Direct Frame SAXS support, shared plotting/editor improvements, and project-memory/UI refinements.
  • Refreshed SAXSShell user-guide navigation and docs for the current project workflows.

Scope Notes

  • Deliberately excluded the spectroscopy mapping tool, spectroscopy reference library/scripts/tests, and docs/reference/exafs_gds_mapping/geometric_model.tex.
  • Remaining local dirty files are those excluded follow-up items.

Validation

  • Pre-commit hooks passed for each local commit after hook-driven formatting/fix retries.
  • A broader focused pytest sweep was attempted, but the Qt/runtime-heavy runner became stale before producing a reliable final summary, so it is not counted as completed validation.

kewh5868 and others added 6 commits May 26, 2026 17:02
Incorporate the safe parts of PR #125 onto the up-to-date continuation branch. Preserve comment-header column detection for metadata-heavy experimental files and constrain the experimental data header dialog so long Windows paths do not oversized-crash the UI.

Co-authored-by: KWWyatt <117381914+KWWyatt@users.noreply.github.com>
Add dihedral and coordination-number analysis support, richer GDS-oriented statistics, updated plotting/export behavior, and focused UI/CLI coverage for the bond analysis workflow.
Add project-aware defaults, richer trajectory plotting/export behavior, startup progress handling, and updated cluster dynamics prediction workflows with focused tests and docs.
Add project layout/memory support, Direct Frame SAXS, EXAFS GDS mapping workflows, shared plotting/editor improvements, DREAM/project UI refinements, and tests for the updated SAXSShell tool surface.
Update general user-guide pages and navigation for the current project workflow, cluster dynamics organization, output locations, and tool behavior without including the spectroscopy mapping or geometric model reference files.
@kewh5868
kewh5868 merged commit 480a5f3 into main Jun 9, 2026
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