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Reject invalid unit-cell angles - #5539

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swf1996120 wants to merge 3 commits into
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swf1996120:reject-invalid-unitcell-angles
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swf1996120 wants to merge 3 commits into
MDAnalysis:developfrom
swf1996120:reject-invalid-unitcell-angles

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@swf1996120

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Chemical repository testing study: this PR fixes a bug found by an LLM-assisted boundary and invariant-testing pass. I reproduced and minimized the behavior locally, searched existing reports, and added focused regression tests.

Fixes #5538

Timestep.dimensions previously stored impossible or non-finite unit-cell angles without validation, allowing invalid triclinic vectors to propagate into periodic geometry calculations. The patch requires all angles to be finite and strictly between 0° and 180°, while preserving the existing no-unit-cell sentinel and length checks.

Validation: Cython source and focused tests compile; regression coverage added in test_timestep_api.py.

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Documentation build overview

📚 MDAnalysis | 🛠️ Build #35509848 | 📁 Comparing 66488f8 against latest (ae9ff4b)

  🔍 Preview build  

2 files changed
± index.html
± documentation_pages/analysis/wbridge_analysis.html

@IAlibay IAlibay left a comment

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@swf1996120 - we require everyone to fill in the PR template especially the AI use section and having the developer certificate of origin declaration.

The former is made clear in our AI policy: https://github.com/MDAnalysis/mdanalysis/blob/develop/AI_POLICY.md#0-ai-usage-must-always-be-declared

Given this failure to follow policy, and your excessive pull requests across the open source ecosystem (e.g. openmm/openmm#5559 (comment)), I am going to block and close this PR.

@IAlibay IAlibay closed this Oct 29, 2026
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Timestep.dimensions accepts impossible or non-finite unit-cell angles

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