[Debichem-devel] chemps2 version 1.7.1 (new release)

[Sebastian Wouters]

Dear Michael,
Dear Graham,

(1) There's a new upstream v1.7.1, which I've added to the alioth git repo
http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=7dc05ec3efb740a19d60805522486ceecc341359

(2) Regarding:

That's unrelated to the 1.7 upload (thanks!), but I've noticed that
chemps2 Build-Depends on libatlas-base-dev, what is the rationale for
that?

That means that psi4 is now being built with ATLAS as well and I had to
defend myself when being asked about Blas:
https://github.com/psi4/psi4/issues/391

Unless chemps2 really requires ATLAS, I think it should build against
refblas, and then the users should pick their preferred BLAS/LAPACK
implementation via update-alternatives, what do you think?

With refblas, do you mean "libblas-dev" and "liblapack-dev"? I switched
libatlas-base-dev to libblas-dev and liblapack-dev. If that is not what you
intended, please feel free to adapt (and please explain to me what refblas
is).

(3) In the debian/libchemps2-2.symbols file, there are a couple of
additions and three replacements:

- _ZN7CheMPS28DavidsonC1Eiiiddb at Base 1.7
- _ZN7CheMPS28DavidsonC2Eiiiddb at Base 1.7
+ _ZN7CheMPS28DavidsonC1Eiiiddbc at Base 1.7.1
+ _ZN7CheMPS28DavidsonC2Eiiiddbc at Base 1.7.1
- _ZNK7CheMPS26CASPT25solveEd at Base 1.7
+ _ZNK7CheMPS26CASPT25solveEdb at Base 1.7.1

Please note that these correspond to optional arguments (which have default
values):

https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/Davidson.h#L46
https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/CASPT2.h#L85

and therefore do not break anything.

Best wishes,
Sebastian
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.alioth.debian.org/pipermail/debichem-devel/attachments/20160629/4c46bea4/attachment.html>