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CLuster Expansion in Atomistic Simulation Environment
pip install clease==1.0.6
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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 user guide and our paper.
Install the CLEASE code by executing
pip install .
in the root folder of the project. If you are a developer you might want to install CLEASE by
pip install -e .
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
clease gui-setup
To launch a GUI simply type
clease gui
on the command line.
fatal error: 'ios' file not found
try this before installing
export MACOSX_DEPLOYMENT_TARGET=10.14
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