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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Fix BZ symmetry bug (again) #193

Closed godotalgorithm closed 6 months ago

godotalgorithm commented 6 months ago

This PR is a second attempt to fix the symmetry bug in BZ. I fixed a threshold in one symmetry test without noticing that there was another test with the same problem. Hopefully that is enough to fix the problem, otherwise I'll have to keep tinkering.

Status

codecov[bot] commented 6 months ago

Codecov Report

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

Comparison is base (ff4363b) 66.81% compared to head (4de82a9) 66.81%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #193 +/- ## ======================================= 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

My hand-testing now show that the problematic example in #187 reports a numerically equivalent output as the equivalent working example that was also provided. I have noticed that debug keywords in BZ are affecting its routine operation in addition to printing out debug information, and I'll open a different PR for that problem.