[QE-users] MPI python

[Offermans Willem]

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

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 8 Nov 2019, at 07:06, Anuja Chanana <anujachanana26 at gmail.com<mailto:anujachanana26 at gmail.com>> 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
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