Dear Anuja and Quantum Espresso friends, We can only guess on what you want to do, but you might have a look to the Atomic Simulation Environment (ASE). It is not really “an active module for QE”, but it might suit you. It can at least use QE as a calculator. It also supports MPI python, if I’m not mistaken.
https://wiki.fysik.dtu.dk/ase/ Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> [cid:[email protected]] On 8 Nov 2019, at 07:06, Anuja Chanana <[email protected]<mailto:[email protected]>> wrote: Dear QE, Do we an active python module for QE? And can we use it with MPI python? Looking forward to hearing from you. Thanks and regards, Anuja Chanana _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users 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.<http://www.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.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
