XYZ & packaging bug fixes #199
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #199 +/- ##
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- Coverage 66.76% 66.75% -0.02%
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Files 332 332
Lines 74071 74082 +11
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- Hits 49456 49454 -2
- Misses 24615 24628 +13 ☔ View full report in Codecov by Sentry. |
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The XYZ keyword should have absolutely no effect on geometries given in Cartesian coordinates, but its current behavior can change optimization flags of the 1st 3 atoms in some edge cases. I've minimally modified its behavior to avoid this problem, but there are some fundamental ambiguities about mixing Cartesian and internal coordinates that make the behavior impossible to specify in a sensible manner for all cases.
Also, a minor packaging bug was reported that the Windows zip-based installer doesn't include the DLL for OpenMP, which I've fixed here.
This also contains a very minor touch-up of localizing the memory workspaces for the Pulay mixer so that it doesn't take up excess memory when not in use. I hastily added the workspace to the common arrays when I first implemented the BLAS-based Pulay mixer, which unnecessarily increased MOPAC's base memory footprint. The memory management inside of the SCF cycle is not especially optimized, so the memory footprint can probably be further reduced, but it's a rather big mess to sort through.
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