[Wien] Is there any automate infrastructure supporting WIEN2k?

[Michael Sluydts]

Hey Min Lin, Peter and other wien2k users,

In the past our in-house software Queue Manager has been used to 
automate wien2k calculations. It has workflow management, error fixing 
workflow support and a web interface, as well as some possibility for 
automated machine learning predictions which can be used to reprioritize 
calculations (so-called active learning).

Nowadays the code has been restructured somewhat and we have not yet 
converted the wien2k scripts into our new module format. This should not 
be super difficult, but may require a little bit of copy pasting and 
testing. So if you or anyone else is interested to give this a try, 
please feel free to contact me. (Thomas Ruh, no time probably? :) )

Some information:
An older presentation: https://1drv.ms/p/s!AjcJxUxn5c5rj-J04lwsgs6L7PH_Vg
My PhD thesis with a wien2k example on Si/Ge point defects and an older 
function manual: https://1drv.ms/b/s!AjcJxUxn5c5rj-ll0_9g80r85pbIlw
Some info in my PhD presentation too: 
https://www.youtube.com/watch?v=6ueXoqJgpZ0

Some things have been cleaned up a bit since the above resources were 
created, but the core functionality remains the same, with some 
additional machine learning.

Kind regards,

Michael


On 02-Jul-19 6:07 PM, 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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>

-- 
dr. ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be