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rs-station / reciprocalspaceship

Tools for exploring reciprocal space
https://rs-station.github.io/reciprocalspaceship/
MIT License
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Handle symmetry ops that produce fractional HKLs in `apply_to_hkl()` #171

Closed JBGreisman closed 1 year ago

JBGreisman commented 1 year ago

This PR fixes #134 by adding some additional logic to rs.utils.apply_to_hkl(). Before, the use of np.floor_divide() would return the closest integer HKL, regardless of whether the true symmetry operation yielded a fractional result. Now, symmetry operations that produce non-integer output on the given Miller indices raise a RuntimeError

codecov-commenter commented 1 year ago

Codecov Report

Merging #171 (4f89898) into main (aeac62c) will increase coverage by 0.00%. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main     #171   +/-   ##
=======================================
  Coverage   98.30%   98.31%           
=======================================
  Files          44       44           
  Lines        1713     1718    +5     
=======================================
+ Hits         1684     1689    +5     
  Misses         29       29
Flag Coverage Δ
unittests 98.31% <100.00%> (+<0.01%) :arrow_up:

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Impacted Files Coverage Δ
reciprocalspaceship/utils/symop.py 100.00% <100.00%> (ø)

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