[ase-users] turbomole calculator

[Jens Jørgen Mortensen]

On 05/03/2017 09:32 AM, Kondov, Ivan (SCC) via ase-users wrote:
> Dear all,
>
> previously we had some postings with issues regarding the Turbomole
> calculator:
> https://listserv.fysik.dtu.dk/pipermail/ase-developers/2017-January/003259.h
> tml
> https://gitlab.com/ase/ase/issues/84
>
> For some time I have been developing a version of the calculator which is
> now in the branch:
>
> https://gitlab.com/ikondov/ase/tree/tm-kit
>
> This version not only solves the issues above but also have enhanced
> functionality making the Turbomole calculator work like the other
> calculators, i.e. passing parameters as a dictionary with no rudimentary
> file operations and no managing define-strings. For compatibility with the
> current upstream version I have kept the define-string option. The
> calculator has also many new property readers and restart capability.
>
> I would be very thankful if there are volunteers who have Turbomole and are
> willing to test. Some basic examples are in the directory
> https://gitlab.com/ikondov/ase/tree/tm-kit/ase/test/turbomole. If anything
> is missing, incorrect or broken, please let me know.

Do we have some Turbomole users out there?  Did someone try this? 
Anyway, I think it would be great with an updated interface to 
Turbomole.  Can you create a merge-request or did you already do that?

Jens Jørgen

>
> Best regards,
> Ivan
>
>
>
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