xtb-python
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Pointcharge gradient
Is it possible to get access to the pointcharge gradient in the API ? I could not find it.
Duplicate of https://github.com/grimme-lab/xtb/issues/488
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 ?
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.