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is obsolete now, and no additional configuration is required, the functionality is replaced by a newSiteConfig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 to ase guidelines regarding calculator objects to support full compatibility with ase - most of the system call are now handled by pexpect and subprocess instead of the old
os.system
,os.popen()
,os.popen2()
,os.popen3()
- tests were added
- code style and readability were improved
The recommended installation method is with pip. The current version can be installed directly from github:
or cloned first
and installed via
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:
The built documentation can be viewed in a any browser