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

[Ask Hjorth Larsen]

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