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

[Sebastian Wouters]

Hi Michael,

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.

Best wishes,
Sebastian

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.
>
> Now that Jessie is released, would you or one of your colleagues have some
> time to help me with the packaging?
>
> Best wishes,
> Sebastian
>
>
>
>
> 2014-11-30 0:02 GMT-05:00 Sebastian Wouters <sebastianwouters at gmail.com>:
>
> Hi Michael,
>>
>> The git repository is online:
>> http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git
>>
>> I discovered this afternoon that CMake provides an easy way to create a
>> "make test" target (with CTest). I've added it upstream and to the debichem
>> libchemps git repo.
>>
>> And it's also possible now to use an entry in DEB_BUILD_OPTIONS {nocheck,
>> partialcheck (actually anything that doesn't contain nocheck or fullcheck),
>> fullcheck} to switch between test sets:
>>
>> http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git/tree/debian/rules
>> The fullcheck takes 913 seconds on two cores, and the partialcheck 56
>> seconds.
>>
>> Who do I best contact to inform about the python interface?
>>
>> Thank you for your help so far!
>>
>> Best regards,
>> Sebastian
>>
>>
>> 2014-11-29 16:23 GMT-05:00 Sebastian Wouters <sebastianwouters at gmail.com>
>> :
>>
>> Hi Michael,
>>>
>>> 2014-11-29 14:25 GMT-05:00 Michael Banck <mbanck at debian.org>:
>>>
>>>> Hi Sebastian,
>>>>
>>>> On Sat, Nov 29, 2014 at 12:12:49AM -0500, Sebastian Wouters wrote:
>>>> > 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".
>>>>
>>>> Ok, I've added you to the project now, welcome!
>>>>
>>>> >  - 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?
>>>>
>>>> I have to admit I haven't been using git for packaging yet, so I hope
>>>> somebody else can answer this.  I think most people are using
>>>> pristine-tar for the handling of upstream code in git.
>>>>
>>>
>>> I'll try to get the things for the C++ library uploaded today.
>>>
>>>
>>>>
>>>> >  - 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.
>>>>
>>>> Which one is used by the external packages you mentioned in your first
>>>> mail?  In any case, exposing the python package does not make sense at
>>>> some point IMO.  If you don't have a lot of experience with python
>>>> packages, somebody else from the team can take a look at some point if
>>>> you want.
>>>>
>>>
>>> psi4 uses the C++ library directly, pyscf uses the python interface to
>>> the library, and I don't know about horton at this point, although I assume
>>> they also want to use the python interface.
>>> I think it would be good to have the python bindings as a third part of
>>> the libchemps2 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.
>>>>
>>>> In general (and I haven't looked at your package yet), there's two ways
>>>> to runs tests: (i) as part of the package building process and (ii)
>>>> after package installation using the autopkgtest framework[1].
>>>>
>>>> We have not done a lot with autopkgtest so far (but this is an important
>>>> topic we should tackle after the jessie release), but we try to run
>>>> testsuites during build whenever possible.
>>>>
>>>> I try to keep the following in mind when doing (i):
>>>>
>>>> 1. If debhelper's dh is used, dh_auto_test should run tests
>>>> automatically, but this is seldom the case for chemistry software. So we
>>>> usually add an override_dh_auto_test target, which runs the testsuite.
>>>>
>>>> 2. I honor DEB_BUILD_OPTIONS=nocheck - if that is set, tests are not
>>>> run, see e.g. the mpqc package.
>>>>
>>>> 3. In general, I make test suite failures non-fatal for the build, and
>>>> review the build logs for problems instead, also done in the mpqc
>>>> package.
>>>>
>>>> 4. depending on how long the testsuite takes (some take a very long
>>>> time, especially on lower-powered autobuilders), I only enable a couple
>>>> of tests which cover the functionality users are most likely to require.
>>>> This is either done via patch to upstream, or some Debian-specific
>>>> test-configuration from debian/.
>>>>
>>>> 5. If I do 4., then I try to add an option so that passing
>>>> DEB_BUILD_OPTIONS=fullcheck runs the full testsuite optionally.  See
>>>> the libint2 package (only in subversion so far) for that.
>>>>
>>>> Does that answer your question?
>>>>
>>>> That answers my question. I'll take a look at mpqc. Thanks!
>>>
>>>
>>>>
>>>> Michael
>>>>
>>>> [1]
>>>> http://anonscm.debian.org/gitweb/?p=autopkgtest/autopkgtest.git;a=blob_plain;f=doc/README.package-tests.rst;hb=HEAD
>>>>
>>>
>>> Sebastian
>>>
>>>
>>
>
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