clease 0.10.5

CLuster Expansion in Atomistic Simulation Environment

CLEASE

Python	GUI	Average	PyPI	Docs

CLuster Expansion in Atomic Simulation Environment (CLEASE) is a package that automates the cumbersome setup and construction procedure of cluster expansion (CE). It provides a comprehensive list of tools for specifying parameters for CE, generating training structures, fitting effective cluster interaction (ECI) values and running Monte Carlo simulations. A detailed description of the package can be found in the documentation and our paper.

Partners and Support

Installation

Install the CLEASE code by executing

pip install clease

If you are a developer you might want to install CLEASE by executing the following command in the root folder of the project

pip install -e .

In order to run the tests, the testing dependencies should be installed. They can be installed with the extra test option

pip install .[test]

There is an additional option for development purposes, dev, which contains some convenience packages. All of the extras options can be installed via the all option, i.e.

pip install .[all]

Note, that if you are using zsh, you need to escape the argument, e.g.

pip install '.[all]'

Graphical User Interface

CLEASE comes with a handy graphical user interface (GUI) that can be used to setup Cluster Expansion models. In order to use the GUI you need to install some additional packages

pip install kivy
pip install 'https://github.com/kivy-garden/graph/archive/master.zip'

There is also a convenience command for doing these two steps when installing CLEASE

pip install clease[gui]

To launch a GUI simply type

clease gui

on the command line.

Troubleshooting

1. If you are running on Mac and get the error

fatal error: 'ios' file not found

try this before installing

export MACOSX_DEPLOYMENT_TARGET=10.14