[Debichem-devel] Reorganizing debichem tasks (was: Re: Sponsor shelxle upload)

[Michael Banck]

(Updating subject)

On Tue, Feb 07, 2012 at 09:27:05PM +0100, Michael Banck wrote:
> 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?

While we are at it, maybe it makes sense to detangle the
compute-intensive tasks like molecular-dynamics from their frontends?

On the one hand, having a nice frontend to analyze your MD run is great,
on the other hand, people might not want to install graphical desktop
libraries on their compute nodes where they run gromacs or nwchem.

What do others think?


Michael