[ase-users] calculator output file

[Ask Hjorth Larsen]

Hi,

2018-07-02 11:13 GMT+02:00 Offermans Willem <willem.offermans at vito.be>:
> Dear Ask and ase-friends,
>
> Is there a similar way to set the pseudo-potential directory?
>
> E.g. calc = Abinit(pppaths=['/home/user/abinit/pseudopotentials'])

I think not, but you can do

  os.environ ['ABINIT_PP_PATH'] = my_path

within your script.

I think it would be elegant to have a pppaths variable as you suggest,
if someone wants to make a merge request.

Best regards
Ask

>
>
> -----Original Message-----
> From: Ask Hjorth Larsen [mailto:asklarsen at gmail.com]
> Sent: Thursday, 28 June 2018 16:30
> To: Offermans Willem <willem.offermans at vito.be>
> Cc: ase-users (ase-users at listserv.fysik.dtu.dk) <ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] calculator output file
>
> 2018-06-28 16:27 GMT+02:00 Offermans Willem via ase-users
> <ase-users at listserv.fysik.dtu.dk>:
>> Dear Ask,
>>
>> Thnx for your quick response.
>>
>> However I wonder now what mycommand is going to be, since there is
>> also an environment variable set: ASE_ABINIT_COMMAND=~/bin/abinit <
>> PREFIX.files > PREFIX.log
>
> The command overrides the envvar and is normally more practical because you typically wouldn't want e.g. MPI stuff in the envvar.
>
> Best regards
> Ask
>
>>
>> -----Original Message-----
>> From: Ask Hjorth Larsen [mailto:asklarsen at gmail.com]
>> Sent: Thursday, 28 June 2018 16:16
>> To: Offermans Willem <willem.offermans at vito.be>
>> Cc: ase-users (ase-users at listserv.fysik.dtu.dk)
>> <ase-users at listserv.fysik.dtu.dk>
>> Subject: Re: [ase-users] calculator output file
>>
>> Dear Willem,
>>
>> 2018-06-28 15:52 GMT+02:00 Offermans Willem via ase-users
>> <ase-users at listserv.fysik.dtu.dk>:
>>>
>>> Dear ase-users,
>>>
>>>
>>>
>>> I wonder if calculator’s  own output files can be created and saved as well. For example, I’m using abinit as calculator and I would like to save the output file of abinit, next to the ase’s files.
>>>
>>>
>>>
>>> If yes, how?
>>
>> E.g. calc = Abinit(command='mycommand > myoutput.txt')
>>
>> Best regards
>> Ask
>>
>>>
>>>
>>>
>>>
>>>
>>> Met vriendelijke groeten,
>>>
>>>
>>>
>>> Willem Offermans
>>>
>>> Researcher Electrocatalysis SCT
>>>
>>> VITO NV | Boeretang 200 | 2400 Mol
>>>
>>> Phone tel: +32(0)14335263 | Mobile tel:+32(0)492182073
>>>
>>> Vision on technology for a better world
>>>
>>>
>>>
>>>
>>>
>>> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.
>>> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.
>>> VITO Disclaimer: http://www.vito.be/e-maildisclaimer
>>>
>>> _______________________________________________
>>> ase-users mailing list
>>> ase-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users