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About

ase-espresso is a python interface for Quantum Espresso using the Atomic Simulation Environment ase.

The main purpose of the ase-espresso interface is to allow for python-controlled ionic updates (e.g. ase-based structural relaxation) and to provide post-processed Quantum Espresso output (e.g. charge densities, DOS) as numpy arrays. While the ase-espresso interface can be used to create input files for Quantum Espresso only, there are alternative python interfaces for input file generation (or for running static calculations ionic step by ionic step): ase_qe_intrfce, PWscfInput, and qecalc.

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Installation

• Get the ase from https://wiki.fysik.dtu.dk/ase/ and install it along with its prerequisites.
• From within ase-espresso's source directory, run python setup.py install --prefix=prefix.
• Add prefix/lib/pythonX.Y/site-packages to your PYTHONPATH variable.
• In prefix/lib/pythonX.Y/site-packages, choose an espsite.py example, copy it to espsite.py, and adjust it to your cluster setup.
• Optional: Get the following branch of Quantum Espresso: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Fbranches%2Fespresso-dynpy-beef%2F via
  svn co --username anonymous http://qeforge.qe-forge.org/svn/q-e/branches/espresso-dynpy-beef
  (blank password), to take advantage of dynamic python control of Quantum Espresso and e.g. PDOS based on the tetrahedron method.
• Optional: svn co svn://suncatls1.slac.stanford.edu/beef/trunk beef for calculating Bayesian error estimates with Quantum Espresso.

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Manual

• [espresso calculator class](espresso calculator class)
• [multiespresso class](multiespresso class)
• [vibespresso class](vibespresso class)

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Tutorials

• [Band structure calculation example](Band structure calculation example)

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