[ase-users] calculator output file

[Offermans Willem]

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'])


-----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
>>
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