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

jensj at fysik.dtu.dk jensj at fysik.dtu.dk
Fri Dec 3 12:42:59 CET 2010


> 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.

In this case one can use a fourth way of specifying the setup path.  Example:

  gpaw H -v2 -M0 --setups=hgh "--gpaw=setup_path='/path/to/your/setups'"

This is of course not documented anywhere.  We are also discussing a fifth
way - via GPAW's configuration file (~/.gpaw/rc.py).  I have opened a
ticket about this:

  https://trac.fysik.dtu.dk/projects/gpaw/ticket/195

> 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?

+1

Jens Jørgen

> Regards
> Ask
>




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