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ENH: Cubic Crystal Dislocation Quadrupoles #206

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merged 81 commits into from
Jan 24, 2024

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thomas-rocke
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@thomas-rocke
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Overhaul of the test_dislocation.py framework for testing the CubicCrystalDislocation and CubicCrystalDissociatedDislocation classes.

  • pytest-based class solution
  • Multiple tests per dislocation type, and use of subtests means maximum coverage, and minimum skipped tests.
  • Per-dislocation tests achieved using pytest.mark.parametrize
  • On-the-fly discovery of dislocations for parametrize -> automatic coverage of new dislocation types
  • Full benchmarking of all displacement methods, for all dislocation types, automatically.

@jameskermode
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Looking nearly good to go! Can you please add 1-2 bullet points to ChangeLog.md?

@thomas-rocke
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Changelog modified, so should be good to go, pending tests passing.

Bit of a temp fix for view_quad - the dislocation lines are incorrectly placed (because the cell makes the coordinate system for the ngl objects a bit messy), so I've disabled them for now. Ideally this should be fixed and the lines added back in, but it's not impactful enough to warrant a massive delay on the PR. Will try to figure this out in the coming weeks.

@thomas-rocke thomas-rocke marked this pull request as ready for review January 24, 2024 11:10
@thomas-rocke thomas-rocke marked this pull request as draft January 24, 2024 11:46
@thomas-rocke
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Output of the pytest parametrized tests is not ideal for all test_* files. Will look for a quick fix, or revert my change to conftest.py

@thomas-rocke thomas-rocke marked this pull request as ready for review January 24, 2024 12:40
@jameskermode jameskermode merged commit c4de6ed into libAtoms:master Jan 24, 2024
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2 participants