[Q-e-developers] Codes/tools page
nicola.marzari at epfl.ch
Sun Oct 4 15:11:09 CEST 2015
1) excellent idea! To Oliviero's and Dimitry's suggestions I
would also add AiiDA, EPW, and BerkeleyGW.
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. Maybe something like
"Community codes and tools"
This would mean putting in the same place also Yambo, Wannier90, WanT,
that are now mostly confined to the user manual, in addition 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.
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XtalOpt: evolutionary/genetic algorithm (no longer maintained)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.
> 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:
>> 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 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
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
More information about the developers