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.
Documentation
The updated version of the CLEASE documentation is now available at:
Please visit the new site for the latest documentation, tutorials, and resources.
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
Release files for clease 1.2.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| clease-1.2.0.tar.gz | 549.7 kB | Details |
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| clease-1.2.0-cp314-cp314-win_amd64.whl | CPython 3.14 | CPython 3.14 | Windows x86-64 | Details |
| clease-1.2.0-cp314-cp314-musllinux_1_2_x86_64.whl | CPython 3.14 | CPython 3.14 | Linux musl 1.2+ x86-64 | Details |
| clease-1.2.0-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.14 | CPython 3.14 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| clease-1.2.0-cp313-cp313-win_amd64.whl | CPython 3.13 | CPython 3.13 | Windows x86-64 | Details |
| clease-1.2.0-cp313-cp313-musllinux_1_2_x86_64.whl | CPython 3.13 | CPython 3.13 | Linux musl 1.2+ x86-64 | Details |
| clease-1.2.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.13 | CPython 3.13 | Linux glibc 2.28+ x86-64, Linux glibc 2.24+ x86-64 | Details |
| clease-1.2.0-cp312-cp312-win_amd64.whl | CPython 3.12 | CPython 3.12 | Windows x86-64 | Details |
| clease-1.2.0-cp312-cp312-musllinux_1_2_x86_64.whl | CPython 3.12 | CPython 3.12 | Linux musl 1.2+ x86-64 | Details |
| clease-1.2.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.12 | CPython 3.12 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| clease-1.2.0-cp311-cp311-win_amd64.whl | CPython 3.11 | CPython 3.11 | Windows x86-64 | Details |
| clease-1.2.0-cp311-cp311-musllinux_1_2_x86_64.whl | CPython 3.11 | CPython 3.11 | Linux musl 1.2+ x86-64 | Details |
| clease-1.2.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.11 | CPython 3.11 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| clease-1.2.0-cp310-cp310-win_amd64.whl | CPython 3.10 | CPython 3.10 | Windows x86-64 | Details |
| clease-1.2.0-cp310-cp310-musllinux_1_2_x86_64.whl | CPython 3.10 | CPython 3.10 | Linux musl 1.2+ x86-64 | Details |
| clease-1.2.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.10 | CPython 3.10 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
Total release size: 33.4 MB
Release files / clease-1.2.0.tar.gz
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Release files / clease-1.2.0-cp314-cp314-win_amd64.whl
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Release files / clease-1.2.0-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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Release files / clease-1.2.0-cp313-cp313-win_amd64.whl
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Release files / clease-1.2.0-cp313-cp313-musllinux_1_2_x86_64.whl
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Release files / clease-1.2.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | clease-1.2.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
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Release files / clease-1.2.0-cp312-cp312-win_amd64.whl
| Download URL | clease-1.2.0-cp312-cp312-win_amd64.whl |
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Release files / clease-1.2.0-cp312-cp312-musllinux_1_2_x86_64.whl
| Download URL | clease-1.2.0-cp312-cp312-musllinux_1_2_x86_64.whl |
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Release files / clease-1.2.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | clease-1.2.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
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| Size | 2.5 MB |
| Tags | CPython 3.12 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
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Release files / clease-1.2.0-cp311-cp311-win_amd64.whl
| Download URL | clease-1.2.0-cp311-cp311-win_amd64.whl |
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Release files / clease-1.2.0-cp311-cp311-musllinux_1_2_x86_64.whl
| Download URL | clease-1.2.0-cp311-cp311-musllinux_1_2_x86_64.whl |
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| Tags | CPython 3.11 Linux musl 1.2+ x86-64 |
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Release files / clease-1.2.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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Release files / clease-1.2.0-cp310-cp310-win_amd64.whl
| Download URL | clease-1.2.0-cp310-cp310-win_amd64.whl |
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Release files / clease-1.2.0-cp310-cp310-musllinux_1_2_x86_64.whl
| Download URL | clease-1.2.0-cp310-cp310-musllinux_1_2_x86_64.whl |
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Release files / clease-1.2.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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