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
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