[gpaw-users] Use setup outside of GPAW_SETUP_PATH directory?

[Jussi Enkovaara]

Hi,
maybe I'm missing something obvious, but is there some fundamental problem in just 
modifying GPAW_SETUP_PATH? That's after all just a path which will be searched from 
beginning to end, stopping when a match is found, so that one can prepend 
directories with custom setups e.g.

export GPAW_SETUP_PATH=.:my_other_own_setups:$GPAW_SETUP_PATH

Best regards,
Jussi

Ask Hjorth Larsen wrote:
> Hi
> 
> On Thu, 2 Dec 2010, William Parker wrote:
> 
>> Thanks for the clarification.  One thing that threw me was the output of 
>> "gpaw -h":
>>    --setups=SETUPS     default=none
>>
>> While this section also clarified that:
>> https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#type-of-setup-to-use
>>
>> it would be nice to improve the description that comes at the command line.
> 
> Sorry about that.  This is because the gpaw command accepts all the same 
> keywords as the GPAW constructor in Python, and that is done 
> programmatically.  The --setups keyword therefore clashes with the 
> behaviour of automatically `consuming' --setups from the arguments if it's 
> there, and so the --setups=. won't work in that case.  Very confusing when 
> it happens.
> 
> Developers:
> 
> I personally think that controlling GPAW by putting things in argv is a 
> bad strategy and should be avoided because it clashes with proper command 
> line parsing.  A more suitable alternative is to control it through the 
> environment variable, or maybe by modifying the keyword so you could do 
> something like:
> 
>    GPAW(..., setups={'Mg': '~/various/Mg.RPBE.gz'})
> 
> Would something like this be a good idea?
> 
> Regards
> Ask
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