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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Fix symmetry operations in BZ #191

Closed godotalgorithm closed 6 months ago

godotalgorithm commented 6 months ago

This is an attempt to fix #190. Symmetry-equivalent atoms are detected in a loop that throws out atoms that fail a distance check. This distance check is performed in fractional coordinates, and the threshold is too large for unit cells of moderate size. As a result, the test is letting through false positives of symmetry equivalence. The fix should be as simple as tightening this threshold.

Status

codecov[bot] commented 6 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (2e02ba7) 66.81% compared to head (d902cf5) 66.81%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #191 +/- ## ======================================= Coverage 66.81% 66.81% ======================================= Files 332 332 Lines 74071 74071 ======================================= Hits 49493 49493 Misses 24578 24578 ```

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godotalgorithm commented 6 months ago

I haven't directly tested this fix because BZ is presently having other problems associated with QuickWin. However, it is a simple enough fix that I'm tentatively merging it, and will test it out more directly when I deal with other, independent problems with BZ.