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

[Ole Schütt]

Hi,

> 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.

> input_cp2k_hfx.F: default_c_val="../../t_c_g.dat",&
> input_cp2k_mp2.F: default_c_val="../../t_sh_p_s_c.dat",& 

Upps, that is indeed wrong, I fixed it.

> For the last, there's also only the KERNEL_FILE_NAME keyword for two 
> data files,... it would be nice if it would default to the right file in 
> DATA_DIR if none specified explictly. 

I'll look into it.

> 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.

-Ole

Am Samstag, 2. Mai 2015 22:49:52 UTC+2 schrieb Michael:
>
> Hi, 
>
> 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. 
>
>
> Michael 
>
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