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Fix copying of TMolecule

Open foxtran opened this issue 9 months ago • 2 comments

By some reason, GCC 12.2 does not copy some data between TMolecule objects and, therefore, there is some trash in output like (it is xtbopt.xyz): image

This patch fixes it. Not sure that I found all places, but at least GFN2 geometry optimizations work well.

foxtran avatar May 21 '25 18:05 foxtran

@foxtran does this still fix a problem? If yes, I would merge it

thfroitzheim avatar Nov 07 '25 22:11 thfroitzheim

I would prefer to implement check in LLVM flang firstly to find all problematic places.

foxtran avatar Nov 07 '25 22:11 foxtran