[CP2K:6454] Re: [PATCH] directly look up filenames in datadir

Michael Banck mba... at gmx.net
Sun May 3 15:51:55 UTC 2015


On Sat, May 02, 2015 at 02:33:17PM -0700, Ole Schütt wrote:
> > However, in the meantime, I've noticed that the HFX/MP2 *.dat files are 
> not being found either, e.g. t_c_g.dat.
> Right, we also noticed that (actually Joost did). I fixed this in svn rev 
> 15250.

I've realized now (after coming up with basically same patches) that the
actual issues I'm seeing for 2.6.1 have been fixed by Samuel in the
meantime, i.e. direct OPEN() calls vs. the open_file() interface.  I
have included those changes in the Debian package now and that (along
with my hack to chop off the path) seems to make it work fine (i.e. you
can just run a regression test input and it works, for better or worse)
for all cases except DFTB. In any case trunk seems fine.

> > In general, some more abstraction (and automation) for 
> > requesting/looking up data files would not be bad. 
> Yes, the goal should be that all data-file keywords have defaults that 
> nicely resolve in the DATA-DIR.
> But I think we are getting there. This file-discovery feature is pretty new 
> after all.


One suggestion would be to (i) remove most filenames from the
regressions tests files and/or (ii) remove the relative paths in them
and leave just the filenames.  And then export CP2K_DATA_DIR in
do_regtest accordingly.

The bottom line is that because there is no set of curated example files
(yet?), I guess people tend to just adjust regressions test inputs and
making that as easy as possible wouldn't hurt.


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