[ase-users] ORCA-calculator for ASE?

[Ask Hjorth Larsen]

Dear Asmus,

Am Fr., 10. Jan. 2020 um 16:36 Uhr schrieb Asmus Ougaard Dohn <asod at hi.is>:
>
> 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?

Right.  I thought Orca was somewhat more open, but I guess it's not.
So let's not then.

Best regards
Ask

>
> 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
> > >
> > >
> > >
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