ase-espresso
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ase interface for Quantum Espresso
============ ase-espresso
|Documentation|
ase-espresso <https://github.com/lmmentel/ase-espresso>
__ provides a
Python interface compatible with Atomic Simulation Environment (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>
__ for managing
calculations with the Quantum Espresso <http://www.quantum-espresso.org/>
__ code.
This is a fork from vossjo <https://github.com/vossjo/ase-espresso>
__
that offers a lot of improvements over the original version, the most
important ones include:
- the files were restructured into a python package
- a
setup.py
file was introduced to allow installation throughpip <https://pip.pypa.io/en/stable/>
__ orsetuptools <https://pypi.python.org/pypi/setuptools>
__ - configuration for the documentation is provided through
sphinx <http://www.sphinx-doc.org/en/stable/>
__ and a lot of docstrings were updated - the
site.cfg
is obsolete now, and no additional configuration is required, the functionality is replaced by a newSiteConfig
class that dynamically gathers information about the execution environment - the old
espresso
class is now split into two:Espresso
preserving the standard functionality andiEspresso
responsible for dynamic/interactive jobs with a custom version of pw.x - changes were made to establish python 3.x compatibility
- the
Espresso
class were restructured according toase <https://wiki.fysik.dtu.dk/ase/index.html>
__ guidelines regarding calculator objects to support full compatibility withase <https://wiki.fysik.dtu.dk/ase/index.html>
__ - most of the system calls are now handled by
pexpect <https://pexpect.readthedocs.io/en/stable>
__ andsubprocess <https://docs.python.org/2/library/subprocess.html>
__ instead of theos.system
,os.popen()
,os.popen2()
,os.popen3()
- tests were added
- code style and readability were improved
Installation
Dependencies
-
Atomic Simulation Environment (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>
__ -
numpy <http://www.numpy.org/>
__ -
pexpect <https://pexpect.readthedocs.io/en/stable>
__ -
future <http://python-future.org/>
__ -
path.py <https://github.com/jaraco/path.py>
__ -
python-hostlist <https://www.nsc.liu.se/~kent/python-hostlist/>
__
The recommended installation method is with
pip <https://pip.pypa.io/en/stable/>
. The current version can be
installed directly from
github <https://github.com/lmmentel/ase-espresso>
:
.. code:: bash
pip install https://github.com/lmmentel/ase-espresso/archive/master.zip
or cloned first
.. code:: bash
git clone https://github.com/lmmentel/ase-espresso.git
and installed via
.. code:: bash
pip install ./ase-espresso
Documentation
The documentation is hosted on
ase-espresso.readthedocs.io <http://ase-espresso.readthedocs.io/en/latest/>
__.
You can also generate the documentation locally using
sphinx <http://www.sphinx-doc.org/en/stable/>
__ by going to the
docs
directory and typing:
.. code:: bash
make html
The built documentation can be viewed in a any browser
.. code:: bash
firefox build/html/index.html
.. |Documentation| image:: https://readthedocs.org/projects/ase-espresso/badge/?version=latest :target: http://ase-espresso.readthedocs.io/en/latest/?badge=latest