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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: ase_qe_intrfce, PWscfInput, and qecalc.
- Get the ase from https://wiki.fysik.dtu.dk/ase/ and install it along with it 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.