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Published 20 hours ago • verified publisher icon grimme-lab

Pointcharge gradient

Open RagnarB83 opened this issue 3 years ago • 3 comments

Is it possible to get access to the pointcharge gradient in the API ? I could not find it.

RagnarB83 avatar Jul 21 '21 14:07 RagnarB83

Duplicate of https://github.com/grimme-lab/xtb/issues/488

awvwgk avatar Jul 21 '21 14:07 awvwgk

I see that the pointcharge gradient is now available in the C-API, so it would be straightforward to use it it in the Python-API. But this requires bumping the version from 6.4.1. to 6.5.1. Is that planned ?

RagnarB83 avatar Jul 25 '22 13:07 RagnarB83

Indeed, the CFFI should already generate a low-level interface if the prototype is available in the header. Happy to accept a patch for bumping the xtb version and implementing a new Python wrapper.

awvwgk avatar Jul 25 '22 13:07 awvwgk