[gpaw-users] NaN atomic radii in solvation model

[Jens Jørgen Mortensen]

On 02/09/2017 03:24 PM, Alexander Held via gpaw-users wrote:
>
> Dear GPAW users/developers,
>
> I recently found that the continuum solvation model silently ignores 
> NaN values for the atomic radii. This could affect calculations 
> involving elements where ASE’s van der Waals radius is NaN. Such 
> calculations possibly produce finite but nonsensical output. Please 
> check your calculations if you have been using the solvation model.
>
> I have opened issue https://gitlab.com/gpaw/gpaw/issues/53 and there 
> is already a fix available as merge request 
> https://gitlab.com/gpaw/gpaw/merge_requests/173 . An exception is now 
> raised when one tries to use NaN atomic radii and also the root cause 
> of the problem (lazy floating point error masking) has been fixed in 
> the merge request.
>
> I created the feature branch some days ago and now gpaw/gpaw/master is 
> ahead of it. I am not sure if I should merge gpaw/gpaw/master back 
> into my feature branch in this case or not (I did not do it).
>

It's OK to be a bit behind.  I've just merged your MR.

Thanks!

Jens Jørgen

> Best regards
>
> Alexander Held
>
>
>
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