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

[Sebastian Wouters]

Dear Michael,

I responded inline:

2015-05-06 19:38 GMT-04:00 Michael Banck <mbanck at debian.org>:

> 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?
>

Lori Burns from the psi4 project told me she e-mailed you in response to
this question:

* They will go from "psi4 beta 5 or 6" to "psi4 1.0.0" soon. They are
cleaning up their code right now.

* The cmake build system of psi4 (in their private github branch) currently
downloads the v1.5-tagged version of chemps2 from github, builds the static
library, and uses this library in the project. Ideally, when psi4 1.x.y
gets packaged for debian, it will rely on the libchemps2 which is (might
be) already in the repository.


>
> > > 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.
>

Done.


>
> 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.
>

Done.


>
> 3. Drop the second item from the changelog ;)
>

Done.


>
> 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?
>

Done, and done.

One question though:
Lintian raises an "embedded-javascript-library" warning, because debian's
sphinx-build generates its own jquery.js and underscore.js.
But apparently, other people have encountered this before and state it's
the documentation generator's fault:
https://groups.google.com/forum/#!topic/linux.debian.devel.mentors/PN7oKgnrB8A
.
Do you have any opinion / tips on this?


> 5. What about PyCheMPS2? I guess this can be added later.
>
>
I agree. It might also be better to just have it as a part of python's pip.


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

Thank you for taking a look :-).

Let me know how the compilation works out and if you have further questions!

Best wishes,
Sebastian
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