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Welcome to ase-espresso's documentation!
========================================
`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 `_,
- `qecalc `_,
- `qecalc by P. T. Jochym `_,
- `espresso `_,
.. _ase-espresso: https://github.com/vossjo/ase-espresso
.. _Quantum Espresso: http://www.quantum-espresso.org/
.. _Atomic Simulation Environment (ASE): (https://wiki.fysik.dtu.dk/ase/
.. _numpy: http://www.numpy.org/
Contents:
.. toctree::
:maxdepth: 2
Installation
NEBEspresso
API Reference
Indices and tables
==================
* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`