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 based communication between ASE and Fortnet is available. Further information can be found in the section linked below.

File-IO

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

Atomic Simulation Environment (ase)

Fortnet Python tools (fortnet-python)

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