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

[Sebastian Wouters]

Hi Michael,

I have now also added the python package: python-chemps2:
http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git/

Is there anything else I can do?

Best wishes,
Sebastian


2015-05-07 0:50 GMT-04:00 Sebastian Wouters <sebastianwouters at gmail.com>:

> 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
>
>


-- 
****************************************************

  dr. ir. Sebastian Wouters
  Fellow of the Belgian American Educational Foundation
  Princeton University
  (address) Department of Chemistry
            Frick Laboratory 351
            Princeton, NJ 08544, USA
  (e-mail)  sebastianwouters at gmail.com

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