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TheochemUI / eOn

eOn v3 and beyond
https://theochemui.github.io/eOn/
BSD 3-Clause "New" or "Revised" License
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ENH,MAINT: Spinning Comparisons out of Matter #149

Closed HaoZeke closed 1 month ago

HaoZeke commented 1 month ago

The major use of Parameters in Matter is to determine the structure comparison parameters, and most of those are not even used when called from the CLI. Additionally, the compare function uses nothing from Matter which isn't accessible already, and mostly calls free functions (from helper_functions). It is thus, a prime candidate for refactoring. https://github.com/TheochemUI/eOn/blob/48372a16a1f9e8ba8b413a94e408a2a9c8700772/client/Matter.cpp#L177-L192

HaoZeke commented 1 month ago

Also the current calling mechanism with large Parameters and Matter objects is likely to incur a speed hit.

HaoZeke commented 1 month ago

Closed by #150.