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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Intel compiler updates for BZ #192

Closed godotalgorithm closed 6 months ago

godotalgorithm commented 6 months ago

BZ is experiencing a QuickWin-related bug that is very similar to a bug reported on the Intel support forums, which is caused by a certain range of ifort versions. I'm updating the ifort and MKL versions, which should hopefully fix the problem. Note that Intel support for Mac ifort is now deprecated, and they no longer package or distribute new versions. I'm using the last available versions while Intel continues to make downloading them available, and I'll switch away from ifort on Mac completely when the compiler is no longer available. Ideally, ifort will remain available until Fortran compiler support for Apple Silicon is comparable to x86.

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codecov[bot] commented 6 months ago

Codecov Report

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

Comparison is base (a47b246) 66.81% compared to head (ce7f3b4) 66.81%.

:exclamation: Current head ce7f3b4 differs from pull request most recent head f30fd4f. Consider uploading reports for the commit f30fd4f to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #192 +/- ## ======================================= 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

While not under the automated testing coverage, I have verified by hand that BZ is now functioning again without the weird crashes. However, the previous bug from #187 is not completely fixed, and I'll have to reopen the issue now.