[PATCH] directly look up filenames in datadir

Ole Schütt o... at schuett.name
Sat May 2 20:00:28 UTC 2015

Hi Michael,

thanks for the patch! I'm, however, not sure if we can include it in its 
current form.
The problem is that the data-dir itself has subdirectories. Hence, it 
wouldn't work for example with DFTB runs.

I suppose you encounted this problem when picking regtest-inputs as 
examples for the Debian package?
I think the best solution for the time being is to just patch the paths in 
the input-files directly.

> Finally, I tripped over the fact that -D__DATA_DIR= and $CP2K_DATA_DIR 
require a trailing slash, ...

Good point! I will write a routine to properly join paths.


Am Freitag, 1. Mai 2015 17:41:16 UTC+2 schrieb Michael:
> Hi, 
> the -D__DATA_DIR= and $CP2K_DATA_DIR options are really neat, but most 
> regressions test ship with relative pathnames to the data files. 
> In order for those to be more useful, I wrote a small patch so that 
> strings passed as *_FILE_NAME in input will not only be looked for in 
> the above two directories (if present) but alternatively also just the 
> last segment of the string, i.e. the file name without path. 
> So for "POTENTIAL_FILE_NAME ../../../data/POTENTIAL" and 
> $CP2K_DATA_DIR=/usr/local/share/cp2k/, it would look up the potential 
> file in both /usr/local/share/cp2k/../../../data/POTENTIAL and 
> (new and more useful) /usr/local/share/cp2k/POTENTIAL. 
> I took the code from [1] (which appears to be in the public domain [2]), 
> so kept the author, but it is slightly adapted and only a few lines so I 
> don't think it's even copyrightable.  In any case, feel free to rewrite 
> it to your taste. 
> Finally, I tripped over the fact that -D__DATA_DIR= and $CP2K_DATA_DIR 
> require a trailing slash, or else CP2K looks for 
> "/usr/local/share/cp2kPOTENTIAL".  I've inserted that slash as I thought 
> it wouldn't hurt. 
> Michael 
> [1] 
> http://www.cesm.ucar.edu/models/cesm1.3/cesm/cesmBbrowser/html_code/clm/fileutils.F90.html 
> [2] http://www.cesm.ucar.edu/models/cesm1.3/copyright.html 
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