OpenChemistry/avogadrolibs

Port QTAim code to "Cuba" integration

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#600 建立於 2021年5月30日

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good first issue

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Looking for alternatives to the GPL'ed QTAIM analysis code, I found this page: https://markdewing.github.io/blog/posts/integration-callbacks/

It mentioned the fast (parallel) Cuba package, which is LGPL'ed: http://www.feynarts.de/cuba/

There may be other alternatives, but the blog post did a benchmark on a He atom, which gave good results.

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