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

Michael Banck mbanck at debian.org
Thu Jun 18 10:20:36 UTC 2015


On Wed, Jun 17, 2015 at 07:41:13PM -0400, Sebastian Wouters wrote:
> Hi Michael,
> Mea culpa (testing on ubuntu).
> I have applied your patch both upstream:
> https://github.com/SebWouters/CheMPS2/commit/779b26dba89630f081836a410d950bd25779dd28
> and adjusted the git repository on alioth:
> http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/tree/PyCheMPS2/setup.py#n49

Note however, that for upstream, I think a more general change would be
welcome, as the user might specify a different ${PREFIX} as /usr, e.g.
/usr/local.  Hardcoding that seems bad practise to me.

The attached patch uses pkg-config (an additional dependency, but quite
lightweight and likely already installed on a development machine) to
find HDF5, it looks a bit cleaner to me.

Also, I noticed that the sphinx-build is done in top-level 'build',
which confuses a bit the debian/rules build target. So if the PyCheMPS2
build fails, another 'debian/rules build' will just say 'make: 'build'
is up to date.'.  I suggest to rename the 'build/html' at the end of the
sphinx build line in dh_override_auto_build to 'sphinx-build/html' or
so and adjust debian/chemps2-doc.install accordingly.

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