[Debichem-devel] Sponsor shelxle upload
Michael Banck
mbanck at debian.org
Tue Feb 7 20:27:05 UTC 2012
Hi,
On Sun, Jan 08, 2012 at 06:00:52PM +0100, Michael Banck wrote:
> On Sun, Jan 08, 2012 at 05:35:41PM +0100, Andreas Tille wrote:
> > could you please also mention the package in the Blends tasks?
>
> I was going to suggest that; I think we should create a task for
> crystallography or similar in which this (and probably xcrysden, ITP'd,
> and others?). What are the other's thoughts?
So I shuffled around the tasks a bit now, introducing a crytallography
task, splitting up the abinitio task into periodic and molecular ab
initio and renaming the molmech task to molecular-dynamics, removing the
modelling packages.
This is the current changelog:
* tasks/abinitio: Split up to ...
* tasks/molecular-abinitio: ... this and ...
* tasks/periodic-abinitio: ... this.
* tasks/molmech: Renamed to ...
* tasks/molecular-dynamics: ... this.
* tasks/molecular-dynamics: Removed ghemical and avogadro, added cp2k
* and
nwchem.
* tasks/modelling: Moved nmoldyn to ...
* tasks/molecular-dynamics: ... this.
* tasks/visualisation: Added cclib.
* tasks/crystallography: New task, including shelxle and xcrysden
* (ITP'd).
* tasks/visualisation: Moved gcrystal to ...
* tasks/crystallography: ... this.
I am happy to take advice on task naming, especially on periodic vs.
molecular ab initio.
The following tasks might be useful, what do others think?
* debichem-base
Could have bodr, chemical-mime-data and possibly openbabel, plus what
else? gnome-chemistry-utils might fit, but that would drag in lots of
stuff people might not want on non-graphical workstations.
* docking
* python-dev (or just python?)
Would include all the python modules we ship
* development
Would include C/C++/Fortran libraries for doing development. Currently I
can only think of libsc-dev, but libint{1,2}-dev should be there, as
should probably libxc-dev (#602110), and a split-out Global Arrays
library from NWChem. What else?
Any other tasks people consider useful?
Michael
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