[CP2K:6452] Re: [PATCH] directly look up filenames in datadir

Michael Banck mba... at gmx.net
Sat May 2 20:48:46 UTC 2015


On Sat, May 02, 2015 at 01:00:28PM -0700, Ole Schütt wrote:
> 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.

Right, I noticed that (but forgot to mention it), but that it was better
than nothing.

However, in the meantime, I've noticed that the HFX/MP2 *.dat files are
not being found either, e.g. t_c_g.dat.  They have varying default
locations and seem to be looked up there directly, and not in DATA_DIR:

input_cp2k_hfx.F: default_c_val="../../t_c_g.dat",&  
input_cp2k_mp2.F: default_c_val="../../t_sh_p_s_c.dat",&
input_cp2k_xc.F: default_lc_val="vdW_kernel_table.dat",error=error)

For the last, there's also only the KERNEL_FILE_NAME keyword for two
data files, vdW_kernel_table.dat and rVV10_kernel_table.dat; assuming
the routine can infer from the value of other opeions which kernel data
is required, it would be nice if it would default to the right file in
DATA_DIR if none specified explictly.

In general, some more abstraction (and automation) for
requesting/looking up data files would not be bad.


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