clease 1.0.0

CLuster Expansion in Atomistic Simulation Environment

CLEASE

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.

For information on how to contribute to CLEASE, please see the contributing file.

Installation

Install the CLEASE code by executing

pip install clease

Alternative, CLEASE is also available through anaconda on conda via conda-forge. We recommend installing CLEASE via conda on windows machines in order to simplify compilations, as pip tends to have a hard time compiling the C++ code. Install into your conda environment:

conda install -c conda-forge clease

Graphical User Interface

Clease has a stand-alone jupyter notebook GUI, which is capable of performing most of the standard CE routines. It can be found here.

CLEASE GUI can be installed from PyPI or anaconda using one of the two following commands.

PyPI

pip install clease[gui]

Anaconda

conda install -c conda-forge clease-gui

Development

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]'

Troubleshooting

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