[ase-users] ORCA-calculator for ASE?

[Asmus Ougaard Dohn]

Dear Ask,

(sorry for breaking threadedness, my stupid mail client is, well, stupid).

I forgot to link to my modified version of the calculator, where I think I actually already moved the io into ase.io.orca, hurray! https://gitlab.com/asod/ase/blob/orca/ase/calculators/orca.py

What FileIO calc should I be inspired by for making tests? Can I make any meaningful ones without ORCA at all?

Best,

Asmus

________________________________
From: Ask Hjorth Larsen <asklarsen at gmail.com>
Sent: Tuesday, January 7, 2020 5:40 PM
To: Asmus Ougaard Dohn <asod at hi.is>
Cc: ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] ORCA-calculator for ASE?

Dear Asmus,

Am Di., 7. Jan. 2020 um 18:07 Uhr schrieb Asmus Ougaard Dohn via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE users and developers,
>
> Is there any interest in an ORCA-calculator in ASE?
>
> I discovered some time ago that Ragnar Björnsson has made one (https://sites.google.com/site/orcainputlibrary/qm-mm/orca-ase), so talked to him, and he gave me permission to 'steal' it and put it into ASE.  Respect!
>
> I have a branch on my own ASE-fork where a added a bit of QM/MM functionality (as well as an xtb interface which I will get rid of before making a merge request, since they've gotten their own in the meantime), but I've held back just making a merge-request since I'm not quite sure what the best-practice is when it comes to adding entirely new calculators.
>
> Any and all comments welcome.

I think the calculator looks good.  At the ASE workshop we discussed
how "less is more", in the sense that we'd like to keep the
calculators simple.  This calculator is simple because it is short and
doesn't do any magical work.  My only comment is that the calculator's
methods does some reading and writing.  It would be best to move that
to `ase.io.orca`.

We would need tests of course, as well as updates to the release notes
and documentation.

I don't know if the 'academic' license is sufficient for us to build a
docker image.  That would be ideal.

Best regards
Ask

>
> Best,
>
> Asmus
>
>
>
> Asmus Ougaard Dohn
>
> Postdoc | DTU Physics, Technical University of Denmark
>
> Assistant Research Professor | Science Institute, University of Iceland
>
> asod at fysik.dtu.dk | asod at hi.is | +45 25 30 12 37
>
>
>
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