[Wien] Is there any automate infrastructure supporting WIEN2k?

Gavin Abo gsabo at crimson.ua.edu
Tue Jul 2 18:42:17 CEST 2019


FYI, if printf and/or redirection [1] in a job script is of interest to 
you for this, refer to the previous post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html

[1] https://en.wikipedia.org/wiki/Redirection_(computing)

On 7/2/2019 10:07 AM, Peter Blaha wrote:
> No, not really as far as I know. You have to use the wien2k scripts, 
> tutorials and/or the graphical user interface w2web, which teaches you 
> how to perform certain tasks.
>
> There is a fairly old interface called   "runwien" by a spanish group, 
> but I've never used it myself nor do I know if it would be compatible 
> with the latest version.
>
> Anyway, it was on github: 
> https://github.com/aoterodelaroza/runwien/blob/master/doc/user-guide.txt
>
>
>
> Am 02.07.2019 um 14:01 schrieb 林敏:
>> Dear WIEN2k expert,
>>
>> Is there any automate infrastructure supporting WIEN2k? Just like 
>> AiiDA supporting VASP, QE, CP2K, etc.
>>
>> Best wishes.
>>
>> Min Lin, Chemistry Department, Xiamen University, China.
>> Email: linmin at stu.xmu.edu.cn


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