Separate MDAnalysis Compatibility Workflow, Add OS Matrix, and Pin MDAnalysis Version

[harryswift01]

Summary

This PR separates MDAnalysis compatibility testing into its own workflow, updates how MDAnalysis versions are handled, expands OS coverage, and adds manual triggering support to the main CI workflow.

Changes

Move MDAnalysis compatibility tests into a dedicated workflow

• Extracted the MDAnalysis compatibility matrix from project-ci.yaml.
• Added a new workflow file: mdanalysis-compatibility.yaml.
• Ensures MDAnalysis tests run independently from the main CI pipeline.

Adjust MDAnalysis version strategy

• Based on feedback regarding instability with latest, pinned the version to 2.10.0.
• Reduces risk of CI failures caused by upstream changes.
• Renovate integration will be addressed in a separate PR.

Add OS matrix to MDAnalysis compatibility workflow

• Added multi-platform testing to mdanalysis-compatibility.yaml:
  • ubuntu-24.04
  • windows-2025
  • macos-15
• Ensures compatibility across all supported operating systems.

Add manual workflow dispatch to the main CI

• Added workflow_dispatch to project-ci.yaml.
• Allows the main CI to be triggered manually when needed.

Impact

• Improves CI modularity by isolating MDAnalysis compatibility checks.
• Reduces the risk of unexpected failures by pinning MDAnalysis to a stable version.
• Enhances confidence in cross-platform support.
• Provides developers with more flexibility via manual workflow triggering.
• Makes the CI pipeline more predictable and maintainable overall.

[jimboid]

This is great Harry, separating out the MDA version checking from the main CI is going to help a lot with CI stability.