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Description:

aseqe 0.3.4

ase-espresso provides a
Python interface compatible with Atomic Simulation Environment
(ASE) for managing
calculations with the Quantum
Espresso code.
This is a fork from vossjo
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 through
pip or
setuptools
configuration for the documentation is provided through
sphinx 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the site.cfg is obsolete now, and no additional configuration is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 new SiteConfig class
that dynamically gathers information about the execution environment
the old espresso class is now split into two: Espresso
preserving the standard functionality and iEspresso 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 to
ase guidelines
regarding calculator objects to support full compatibility with
ase
most of the system calls are now handled by
pexpect and
subprocess
instead of the os.system, os.popen(), os.popen2(),
os.popen3()
tests were added
code style and readability were improved

Installation

Dependencies

Atomic Simulation Environment
(ASE)
numpy
pexpect
future
path.py
python-hostlist

The recommended installation method is with
pip. The current version can be
installed directly from
github:
pip install https://github.com/lmmentel/ase-espresso/archive/master.zip
or cloned first
git clone https://github.com/lmmentel/ase-espresso.git
and installed via
pip install ./ase-espresso

Documentation
The documentation is hosted on
ase-espresso.readthedocs.io.
You can also generate the documentation locally using
sphinx by going to the
docs directory and typing:
make html
The built documentation can be viewed in a any browser
firefox build/html/index.html