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verified publisher icon grimme-lab

wanna get a function of optimization

Open sym823808458 opened this issue 4 years ago • 1 comments

Is your feature request related to a problem? Please describe.

In API documentation, there is only single point calculation method. It is really helpful if the python_xtb could contain the function of opimization class.

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Additional context

sym823808458 avatar Jul 13 '21 07:07 sym823808458

Upstream issue https://github.com/grimme-lab/xtb/issues/403 needs to be resolved first.

awvwgk avatar Jul 03 '22 19:07 awvwgk

Closing this out as a duplicate of https://github.com/grimme-lab/xtb-python/issues/38

TyBalduf avatar Oct 14 '22 00:10 TyBalduf