PLUMED and Quantum Espresso 6.1

[Nev]

Hi, 

I was wondering if there were any plans to make plumed compatible with the newest version of Quantum Espresso (6.1)?

Regards,

Nev

[Giovanni Bussi]

Hi,

as far as I know, none of the plumed developers is using it, so I see it difficult that some will do it on our side.

You perhaps should ask on the QE mailing list. Probably the best solution would be if they incorporate the calls to PLUMED (something similar is done in AMBER and CP2K for instance). We are of course happy to help!

Regards,

Giovanni

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[Neven Golenić]

Hi,

I see, unfortunately nobody is willing to do it on the QE side either (https://www.mail-archive.com/pw_f...@pwscf.org/msg29058.html). So it seems it will stay at that for now. :/

Regards,

Nev

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[Giovanni Bussi]

Hi!

To be precise, there is already a patch for plumed2 and QE 5.0 (See plumed manual).

So, if QE did not change too much between 5.0 and latest version it should be easy to upgrade it

Giovanni

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[Neven Golenić]

Hi there,

I see, I’ll read the dev docs and see if I can manage to update it myself.

Regards,

Nev

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[Giovanni Bussi]

I suggest you to start from the patch for QE 5. In case you need help just ask on this mailing list

Inviato da iPhone

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