Atomistic Grain Boundary and Interface Utility. This is a library for pre- and postprocessing polycrystalline and grain-boundary structures to use with atomistic codes, e.g. LAMMPS and VASP. It allows top-level processing of those structures by utilizing established methods to differentiate between bulk and interface regions. This allows to extract static as well as dynamic properties of these structures.
While it is intended that agility can be used with different "backends" such as ase, babel, pyiron, and others, the main functionality is (currently) implemented with ovito and LAMMPS.
There are different ways to install agility. Choose what works best with your workflow.
To build from source, use
pip install -r requirements.txt
python setup.py build
python setup.py install
pip install agility
conda skeleton pypi agility
conda build agility
conda install --use-local agility
Any contributions or even questions about the code are welcome - please use the Issue Tracker or Pull Requests.
The development takes place on the development branch. Python 3.9 is the minimum requirement. Some backends (like ovito) currently do not support Python 3.10.
The user documentation will be written in python sphinx. The source files should be
stored in the doc directory.
After installation, in the home directory, use
pytest