Atomic Simulation Environment - ASE#

The Atomic Simulation Environment - ASE is a set of Python based tools and modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations (cf. ASE documentation).

Currently, file-IO and socket based communication between ASE and Fortnet is available. Further information can be found in the section linked below.

Note: Before going through the following sections, please make sure that you have installed a working version of the ASE and fortnet-python package. If you are wondering how to install ASE or install fortnet-python, please consult the corresponding documentation.

Installation#

Please note, that the corresponding package has been tested for Python 3.X support. Its usage additionally requires

as well as the pytest framework in order to run the regression tests.

Via the Python Package Index#

First, make sure you have an up-to-date version of pip installed:

python -m pip install --upgrade pip

The package can be downloaded and installed via pip into the active Python interpreter (preferably using a virtual python environment) by

pip install fortnet-ase

or into the user space issueing:

pip install --user fortnet-ase

Locally from Source#

Alternatively, you can install it locally from source, i.e. from the root folder of the project:

python -m pip install .

Testing#

The regression testsuite utilizes the pytest framework and may be executed by

python -m pytest --basetemp=Testing