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rs-station / careless

Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata
MIT License
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add --double-wilson-reindexing-ops #154

Closed kmdalton closed 4 months ago

kmdalton commented 6 months ago

This PR adds the option to provide reindexing operations for edges in the Double Wilson prior graph.

DHekstra commented 6 months ago

what could be useful indicators that the symop the user provides is correct? Perhaps % children with a parent?

codecov-commenter commented 6 months ago

Codecov Report

Attention: Patch coverage is 20.00000% with 8 lines in your changes are missing coverage. Please review.

Project coverage is 78.47%. Comparing base (0d5e4a4) to head (ee226e7).

:exclamation: Current head ee226e7 differs from pull request most recent head 2147ca8. Consider uploading reports for the commit 2147ca8 to get more accurate results

Files Patch % Lines
careless/io/manager.py 16.66% 5 Missing :warning:
careless/models/priors/wilson.py 25.00% 3 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #154 +/- ## ========================================== - Coverage 78.69% 78.47% -0.23% ========================================== Files 52 52 Lines 2347 2355 +8 ========================================== + Hits 1847 1848 +1 - Misses 500 507 +7 ``` | [Flag](https://app.codecov.io/gh/rs-station/careless/pull/154/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=rs-station) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/rs-station/careless/pull/154/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=rs-station) | `78.47% <20.00%> (-0.23%)` | :arrow_down: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=rs-station#carryforward-flags-in-the-pull-request-comment) to find out more.

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kmdalton commented 6 months ago

I don't think the % of child reflections which can be mapped into the parent ASU is diagnostic. I can think of correct examples where the number will be at most 50% and incorrect examples where it could be 100%. I think that validating the choice of symops is outside of the scope of what I can do inside the careless CLI. I would think that CCsym is probably the most diagnostic reciprocal space measure.

DHekstra commented 4 months ago

OK, I am fine with merging this and closing the corresponding issue. The implementation is sound. The tricky parts (using the correct symops and properly treating the Miller indices-as-metadata) are external to Careless.