refactor geometry optimization (part 1) #947
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Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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Tbh, I do not understand, why we would need to introduce an empty module file in this commit? Could you explain your reasoning? |
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Yeah, my intention was to initially include this file as an empty one progressively developing a TS optimizer. However, I understand the point for doing this in a separate PR and in a more finalized state, which is why I have removed the corresponding commit. |
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
MtoLStoN
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* ref main/optimization Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * ref geometry_optimization Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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xtbMainsubroutine.xtb_geooptmodule to enhance code clarity