[CP2K:1575] Re: UNIT in &CELL and UNIT for output

[Toon Verstraelen]

Teodoro Laino wrote:
> A new standard, which would include all output + units, would seem the 
> way to go.. but there is not human time available at the moment. Do you 
> volunteer?

Well, not right now, but I'm certainly interested in the long run to organize 
this. One has to consider all possible use cases from a large group of 
researchers before one can draft a standard like this, e.g I'm totally happy 
with (real) atomic units and nothing else, but this is probably not acceptable 
for everyone. netCDF or hdf5 are good starting points, but a good layer on top 
of that is hard to design. What would you think of a questionnaire about output 
usage patterns? That could give us a few good clues.

I have a bit of experience with the topic, although this is all still low 
profile. Our MD analysis code (MD-Tracks) converts output files from several MD 
codes into a sort of standard binary database format. After the conversion, we 
do a lot of post-processing without having to care about unit conversions or 
file formats. In fact the results are only converted to a non-atomic-unit when 
writing values to a spreadsheet or when plotting them. This is all pretty 
satisfactory, mainly because that standard format allowed us to implement a 
whole bunch of analysis features in very little time. There are still some 
obvious improvements that should be implemented in the database format. I plan 
to do this next summer. It would be nice to have a first serious draft of a 
standard by then.

cheers,
Toon



-------------- next part --------------
A non-text attachment was scrubbed...
Name: toon_verstraelen.vcf
Type: text/x-vcard
Size: 314 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20081125/01bc0cff/attachment.vcf>