[CP2K:1979] Re: Data output from CP2K

Teodoro Laino teodor... at gmail.com
Tue Apr 7 23:07:18 UTC 2009

Hi Ondrej,
It is not stupid at all. Give us some time to look into that. As you  
can realize, it is not such a big bug.
Will keep you updated.

Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com

On 8 Apr 2009, at 00:57, Ondrej Marsalek <ondrej.... at gmail.com>  

> Umm... bump? Because stuff does usually not pass silently through this
> group, I would like to check - is the below quoted thing totally
> stupid or just totally low priority for everyone? I would not mind
> either, but it is probably better to know, as a kind of sanity check.
> Best,
> Ondrej
> On Sat, Mar 21, 2009 at 01:39, Ondrej Marsalek
> <ondrej.... at gmail.com> wrote:
>> Dear developers,
>> I have a bugreport / feature request related to the way CP2K handles
>> file output.
>> I have a setup that I use for all my runs that makes sure that there
>> is always an up-to-date restart file and wavefunction restart at the
>> end of an MD step. It works well for any continuation, with one
>> exception. If there is a cube file written for the MD step that is
>> last in one run and therefore first in the restart, the cube file is
>> written again in the restart and it is appended to the same file.
>> Therefore, you get an invalid data file (disregarding the
>> non-existence of a specification for the cube file format) in an
>> otherwise correct run. I would probably call this a bug.
>> In general it would be nice to have any files that get overwritten
>> backed up first. Appending is of course not a problem for file  
>> formats
>> where it makes sense (xyz, ener, ...). In other cases (like a cube
>> file), I'd rather see a backup of the old file and a creation of a  
>> new
>> one, rather than having the old file overwritten or appended to.
>> Thank you for considering this.
>> Best regards,
>> Ondrej
> >

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