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

[Michael Banck]

Hi Sebastian,

sorry for the delay, I've now partly reviewed your packaging, see below.

On Mon, May 04, 2015 at 06:42:04PM -0400, Sebastian Wouters wrote:
> I updated the git repository on debichem with the new upstream v1.5:
> http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git/
> 
> If there's anything else I can do, please let me know.
>
> 2015-05-04 13:15 GMT-04:00 Sebastian Wouters <sebastianwouters at gmail.com>:
> > Hi Michael,
> >
> > A little update:
> > I released v1.5 for psi4. chemps2 is going to be part of their alpha
> > release.

Do you have any insight on their releases and/or release schedule? Their
last release was beta5, so I hope they did not go back to alpha?  Also,
a new beta (or gamma, or final) release looks overdue, I hope it happens
soonsih.

I haven't tried to build your package yet, but as there is "only" a
library and development library, how exactly is the PSI4 integration
working?  I see a few relevant source files in integrals/psi4plugins
which are also mentioned on your website.  Does this mean the current
packaging does not actually include the integration, or is this
something we should do on the PSI4 package side?

> > Now that Jessie is released, would you or one of your colleagues have some
> > time to help me with the packaging

So here are my remarks:

1. I would sugget you put "Debichem Team <debichem-devel at lists.alioth.debian.org>"
in the Uploaders: field and yourself in Maintainers:.  That still
ensures that you are maintaining it, but bug reports will go to the
debichem-devel lists so others can act on it as well.

2. You should add a directory debian/upstream and a file
debian/upstream/metadata in it.  In there, you can add (i) the homepage,
(ii) a reasonable amount of papers you think are useful to your users
and possibly a link to a page with further papers. You can check the
CP2K's upstream metadata file as a template here:

http://anonscm.debian.org/viewvc/debichem/unstable/cp2k/debian/upstream/metadata?revision=5604&view=markup

I think http://sebwouters.github.io/CheMPS2/publications.html would be a
good candidate for the Other-References: field.

3. Drop the second item from the changelog ;)

4. I think we should go all-in and build the HTML documentation out of
sphinx instead of just shipping .rst files.  

In any case, I think it would be better to attach the docs explictly to
one package, right now I believe they go in every package?

5. What about PyCheMPS2? I guess this can be added later.


That's it for now (I might have some more comments later one), but
really, let's get this uploaded!


Michael