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

[jensj at fysik.dtu.dk]

> 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

That's actually a very good solution - simple and flexible.

Jens Jørgen

> 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
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>