[Debichem-devel] Bug#852077: Bug#852077: [src:libint2] What about packaging basisset definition files?

[Michael Banck]

Hi,

are you using libint2 yourself, and if so what project if I may ask?

On Sat, Jan 21, 2017 at 08:50:10PM +0900, Katsuhiko Nishimra wrote:
> As you probably know, libint2 has a feature to setup basisset objects
> by the basisset name like code below, using bundled basisset
> definition files.  libint2::BasisSet obs("cc-pVDZ", atoms);

I kinda noticed, but I wasn't sure whether those were just examples, for
test cases or generally useful.  If the latter is the case, I'm happy to
include them.
 
> What do you think about packaging the basisset definition files in
> libint2-data package or something like that? 

Happy to do that, but it's too late for stretch now, as no new packages
will enter at this point. So this will have to wait till after the
release.

> I'm believing basisset definition files can be considered under public
> domain as they are scientific data, but I'm not very sure that there
> is no copyright issue.

Typical issue, and personally, I am on the opinion of 'don't ask, don't
tell', when it comes to those data files.
 
> I'm attaching a patch for this, and for some additional issues I've
> found. I hope this will help you.

I'll take a look at the other changes once I have time, I am travelling
right now.
 
> By the way, thank you very much for your quick fixing #851546. But it
> is still marked as open, just in case you have not noticed. 

Ah right, I've closed it now, thanks.


Best,

Michael