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

[Michael Banck]

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