agility 0.0.5

Analysis tool for simulations of grain boundaries and interfaces

Agility

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.

Implementations

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.

Installation

There are different ways to install agility. Choose what works best with your workflow.

From source

To build from source, use

pip install -r requirements.txt

python setup.py build

python setup.py install

Using pip

pip install agility

Using conda

conda skeleton pypi agility

conda build agility

conda install --use-local agility

Contributing

Any contributions or even questions about the code are welcome - please use the Issue Tracker or Pull Requests.

Development

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.

Documentation

The user documentation will be written in python sphinx. The source files should be stored in the doc directory.

Run tests

After installation, in the home directory, use

pytest