[Debichem-devel] Sponsor shelxle upload

[Michael Banck]

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