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jochym / qe-util

Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.
GNU General Public License v3.0
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qe-util DOI

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Set of utilities for using Quantum-Espresso with ASE and ipython notebooks. Modelled after recommended ASE FileIOCalculator. Part of this code is derived from the ASE interface fo QE written by Luca Tornatore.

Installation Binstar Badge

Since the package is an extension to ASE you need to install this library first. Go to the ASE website for instructions.

The best way to install the release of qeutil is to use conda package manager and my binstar packages :

    conda install -c jochym qeutil

This work was supported in part by a grant from the National Sciences and Engineering Research Council of Canada, University of Saskatchewan, and the Department of Computational Material Science of the Institute of Nuclear Physics, PAN, Cracow, Poland. The access to high performance supercomputers provided by Compute Canada (CLUMEQ and Westgrid) is acknowledged.