[CP2K:4456] CP2K - new version release - 2.4

Michael Banck mba... at debian.org
Sat Jun 15 17:09:52 CEST 2013


Hi,

On Fri, Jun 14, 2013 at 10:07:23PM +0200, Teodoro Laino wrote:
> the new CP2K version 2.4 (June 13, 2013) is released.

Congrats!

> The new version includes a series of bug fixes and the following new
> functionalities:

Fantastic, I think a high-level overview of the new features is
really great, and I would suggest to also add it to the source tree in a
NEWS file or (possibly versioned) release notes for future reference.
 
I really wished this had happened for the 2.3 release as well, I trolled
through its commit revisions some months ago and tried to assemble a
similar list for it, but that is rather hard for an outside observer and
I think I lost it in the meanwhile anyway :-/

> GPW-MP2 & RPA

AFAICT, the regular MP2 implementation supports GPW and GAPW, while the
RI-MP2 implementation only supports GPW, is that correct? (also, I guess
the RI versions could be mentioned seperately)

[...]

> ELPA eigensolver support

This one is a bit unfortunate, as likely lots of people will have the
opinion that the ELPA license as explained in
src/elpa_lib/COPYING/COPYING is not compatible to the CP2K license due
to additional restrictions, rendering a built binary undistributable
(others believe that the additional restrictions can be ignored)

The ELPA developers have switched to a vanilla LGPLv3 license in their
(non public) git repository, but I am not sure how this can be related
to the CP2K fork of ELPA.  Still, I am attaching the diff for your
consideration (they also added copyright/license boilerplate to all
source files).


Cheers,

Michael
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