[ase-users] ORCA-calculator for ASE?

[Asmus Ougaard Dohn]

Dear Ask,

I got hold of the ORCA EULA (attached). I have absolutely no experience in these things, but the stuff in the EULA that scares me w.r.t a docker image is the following:

LICENSEE is not entitled:
a. to transfer SOFTWARE or make it available to third parties in any form apart from the
exceptions expressly specified in this Agreement. In particular, LICENSEE is not permitted to
sell, loan, lease or rent the SOFTWARE or sub-license it in any other way, or to reproduce
SOFTWARE or make it accessible publicly;
b. to use SOFTWARE in the context of cooperation agreements, project work or other
collaboration with for-profit organizations, or with governmental and/or non-profit
organizations that do not qualify as ACADEMIA. This includes contract calculations for third
parties. If all partners have a valid license for SOFTWARE or for the contract calculations, the
limitations of 3 b) do not apply;
e. to transfer SOFTWARE from one computer via a network or other data transfer channel to
another computer or another receiving device if said transfer is not within the scope of this
Agreement;


But again, I don't really know...

What do you think?

Best,

Asmus
________________________________
From: Ask Hjorth Larsen <asklarsen at gmail.com>
Sent: Tuesday, January 7, 2020 8:03 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?

Am Di., 7. Jan. 2020 um 18:45 Uhr schrieb Asmus Ougaard Dohn <asod at hi.is>:
>
> 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

I recently wrote some tests for Abinit which live in
test/abinit/main.py.  They try to exercise the main output
combinations (spin vs no spin, kpoints vs no kpoints) to cover all the
parsing code but don't really do any verification.  So it's okay but
not all the way there.

Now that we are moving to pytest we can do much better.  I'll try to
get the main pytest changes merged tonight so we can start getting
serious ... argh so much work.  Please feel free to get started and
ping me on Gitlab whenever relevant.

Best regards
Ask


>
> 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
> >
> >
> >
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
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