[Q-e-developers] Codes interfaced with QE

Stefano Baroni baroni at sissa.it
Sun Oct 4 16:39:26 CEST 2015

Good idea, but we should distinguish between codes *distributed* (or distributable, or officially endorsed, or other formula to be agreed), and those merely "compatible" with QE.  SB

Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 04 Oct 2015, at 15:07, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
> Ciao Paolo,
> 1) excellent idea! To Oliviero's and Dimitry's suggestions I
> would also add AiiDA (http://aiida.net), EPW (epw.org.uk),
> and BerkeleyGW (www.berkeleygw.org)
> 2) If anything, I think it would be great to have *very* prominent in
> one single page (maybe already linked from the main page) all the codes that
> interface with QE - to show that there is a large community committed or interfacing
> with the project.
> This would mean  putting in the same place also Yambo, Wannier90, WanT, that
> are now mostly confined to in http://www.quantum-espresso.org/users-manual/
> in addtion to the ones you put in tools (see below), plus Amulet, quantum-environment,
> AiiDA, EPW, BerkeleyGW.
> I think it would really show the breadth of applications and opportunities.
>        nicola
> ElaStic: written in python, computes elastic constants
> XtalOpt: evolutionary/genetic algorithm (no longer maintained)
> USPEX: evolutionary/genetic algorithm
> PHON: phonon calculation using the frozen-phonon approach
> CALYPSO: Crystal structure prediction via particle swarm optimization
> NanoTCAD ViDES: Simulation of Nanostructured devices
> BolzTraP: calculatin of transport properties.
>> On 04/10/2015 11:32, Dmitry Korotin wrote:
>> Dear Paolo,
>> recently we  presented AMULET code (http://amulet-code.org), that is
>> developed in our group. The code allows one to calculate electronic
>> structure of correlated materials within Dynamical Mean Field Theory
>> and it uses hamiltonian in Wannier functions basis as input
>> (wannier_ham.x tool from PP is used at the moment).
>> Therefore, from some point of view, the AMULET code is a post
>> processing tool for QE. It would be nice if you mention our code on QE
>> website.
>> 2015-10-03 2:09 GMT+05:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
>>> I just added to the QE web site, under "Resources", "Tools", at the end, a
>>> list of links to codes that are to some extent interoperable with QE, plus a
>>> link to something (NanoHub) I am not sure about:
>>>   http://www.quantum-espresso.org/tools/
>>> The list does not include codes mentionted in other places, like Casino and
>>> BerkeleyGW, and another code cited in the literature but nowhere to be
>>> found. Please let me know if you know more, or if you have other comments
>>> Paolo
>>> --
>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>> _______________________________________________
>>> Q-e-developers mailing list
>>> Q-e-developers at qe-forge.org
>>> http://qe-forge.org/mailman/listinfo/q-e-developers
> -- 
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project

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