Re: [Wien] Is there any automate infrastructure supporting WIEN2k?
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: lin...@stu.xmu.edu.cn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Is there any automate infrastructure supporting WIEN2k?
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: lin...@stu.xmu.edu.cn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Is there any automate infrastructure supporting WIEN2k?
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: lin...@stu.xmu.edu.cn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Is there any automate infrastructure supporting WIEN2k?
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: lin...@stu.xmu.edu.cn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
