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Pointcharge gradient #55

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RagnarB83 opened this issue Jul 21, 2021 · 3 comments
Open

Pointcharge gradient #55

RagnarB83 opened this issue Jul 21, 2021 · 3 comments
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enhancement New feature or request

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@RagnarB83
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Is it possible to get access to the pointcharge gradient in the API ? I could not find it.
@awvwgk awvwgk added the xtb Related to the upstream xtb dependency label Jul 21, 2021
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awvwgk commented Jul 21, 2021

Duplicate of grimme-lab/xtb#488

@awvwgk awvwgk marked this as a duplicate of grimme-lab/xtb#488 Jul 21, 2021
@RagnarB83
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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 ?

@awvwgk awvwgk added enhancement New feature or request and removed xtb Related to the upstream xtb dependency labels Jul 25, 2022
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awvwgk commented Jul 25, 2022

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.

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@RagnarB83 @awvwgk