[Debichem-devel] RFS: libchemps2/1.4-1 -- spin-adapted DMRG for ab initio quantum chemistry

[Sebastian Wouters]

Hi Michael,

In my last mail I forgot to CC the mailing list, so that's why part of the
mail will seem familiar.

 - My freshly created account on alioth is "sebwouters-guest".
 - Do I just need to provide the modified libchemps2-1.4 source (with
patches) and the debian/ folder (with patches) on the debichem git repo?
 - Thus far, I have only worked out the C++ shared library and development
files, but there's in fact also a python interface (PyCheMPS2) which would
be nice to have as a third library in the package.
 - A second thing which I still need to figure out is how to run the tests
of the shared C++ / Python library. They're not intended for users to
install as an executable, but it might be good to run these tests after the
buildd deamon has finished.

There will probably be some documentation on the last two items, but I
haven't discovered it yet. Do you have an idea?

Thanks for showing interest, and for your very quick response! I was also
delighted to see that you had discovered chemps2 before, and added it to
the "prospective packages" list.

Best,
Sebastian


2014-11-28 19:55 GMT-05:00 Michael Banck <mbanck at debian.org>:

> Hi,
>
> On Fri, Nov 28, 2014 at 04:49:31PM -0500, Sebastian Wouters wrote:
> > I'm a postdoc from Ghent University, working in ab initio quantum
> > chemistry. During my PhD, I have developed CheMPS2, a C++ library to
> > perform what is called "density matrix renormalization group"
> calculations:
> >
> >    https://github.com/SebWouters/CheMPS2
>
> Cool, I actually noticed it a while ago and added it to our "prospective
> packages" list:
>
>
> http://anonscm.debian.org/viewvc/debichem/PROSPECTIVE_PACKAGES?r1=5161&r2=5174
>
> > Recently, CheMPS2 got incorporated - or is in the process of being
> > incorporated - into the following ab initio quantum chemistry packages:
> >
> >    psi4 (http://www.psicode.org/)
> >    horton (http://theochem.github.io/horton/)
> >    pyscf (https://github.com/sunqm/pyscf)
> >
> > psi4 is in the debian repository, and horton is currently under
> prerelease
> > revision and will be packaged soon. It would therefore be useful to have
> > CheMPS2 in the debian repository. Recently, I opened an intent to package
> > (ITP) and a request for sponsorship (RFS) for libchemps2:
> >
> >    https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771112
> >    https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771372
>
> Sorry, I must've missed that, I am not following debian-devel
> super-closely these days I'm afraid.  So thanks for bringing it up here!
>
> > My attempt to package it has been posted on:
> >
> >    https://mentors.debian.net/package/libchemps2
> >
> > Since you show interest in tools, packages, and codes for ab initio
> quantum
> > chemistry, would it be possible to review my package? If your findings
> are
> > positive, would it be possible to sponsor my library for the debian
> > repository?
>
> Sure can do.  Do you want to add it to the Debichem repository, either
> as an subversion or (judging from it being on github, rather) git repo
> package?
>
> In that case, do you have an alioth account yet?  I can add you to the
> debichem group then and you can import the packaging.
>
> In any case, I will try to take a look at it over the weekend or early
> next week, hopefully, but I have to finish some RC bug business for the
> jessie freeze first I am afraid.
>
>
> Cheers,
>
> Michael
>
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